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DOE OSTI2020

Materials Data on Li8Mn5Fe3(BO3)8 by Materials Project

Li8Mn5Fe3(BO3)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share a cornercorner with one MnO5 trigonal bipyramid, corners with three FeO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO5 trigonal bipyramid, corners with three FeO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.04 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share a cornercorner with one FeO5 trigonal bipyramid, corners with three MnO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.96–2.05 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share a cornercorner with one FeO5 trigonal bipyramid, corners with three MnO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.96–2.05 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one FeO5 trigonal bipyramid, corners with three MnO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.04 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO5 trigonal bipyramid, corners with three FeO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.04 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.05 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.93–2.05 Å. There are five inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, edges with two MnO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.09–2.41 Å. In the second Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.07–2.48 Å. In the third Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, edges with two MnO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.09–2.41 Å. In the fourth Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one MnO5 trigonal bipyramid, an edgeedge with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.07–2.45 Å. In the fifth Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.07–2.45 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.01–2.46 Å. In the second Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.02–2.43 Å. In the third Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.03–2.48 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the second O2- site, O2- is bonded to one Li1+, one Mn2+, one Fe2+, and one B3+ atom to form distorted edge-sharing OLiMnFeB tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn2+, and one B3+ atom. In the sixth O2- site, O2- is bonded to one Li1+, two Fe2+, and one B3+ atom to form distorted edge-sharing OLiFe2B tetrahedra. In the seventh O2- site, O2- is bonded to one Li1+, two Mn2+, and one B3+ atom to form distorted edge-sharing OLiMn2B tetrahedra. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, two Mn2+, and one B3+ atom to form distorted edge-sharing OLiMn2B tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn2+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded to one Li1+, one Mn2+, one Fe2+, and one B3+ atom to form distorted edge-sharing OLiMnFeB tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded to one Li1+, two Fe2+, and one B3+ atom to form distorted edge-sharing OLiFe2B tetrahedra. In the nineteenth O2- site, O2- is bonded to one Li1+, two Mn2+, and one B3+ atom to form distorted edge-sharing OLiMn2B tetrahedra. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded to one Li1+, two Mn2+, and one B3+ atom to form distorted edge-sharing OLiMn2B tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2N2O by Materials Project

Hf2ON2 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form HfN3O3 octahedra that share corners with five HfN3O3 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, edges with five HfN4O2 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Hf–N bond distances ranging from 2.07–2.18 Å. There are a spread of Hf–O bond distances ranging from 2.14–2.27 Å. In the second Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 pentagonal pyramids that share corners with six HfN3O3 octahedra and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are one shorter (2.07 Å) and two longer (2.16 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 2.16–2.24 Å. In the third Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with six HfN5O octahedra, edges with four HfN3O3 octahedra, and edges with two HfN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Hf–N bond distances ranging from 2.08–2.14 Å. There are one shorter (2.35 Å) and one longer (2.36 Å) Hf–O bond lengths. In the fourth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 octahedra that share corners with four HfN3O3 octahedra, corners with two HfN3O3 pentagonal pyramids, and edges with six HfN5O octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are one shorter (2.13 Å) and two longer (2.15 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 2.10–2.20 Å. In the fifth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing HfN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Hf–N bond distances ranging from 2.06–2.18 Å. There are a spread of Hf–O bond distances ranging from 2.15–2.24 Å. In the sixth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form distorted HfN5O octahedra that share corners with six HfN4O2 octahedra, edges with four HfN3O3 octahedra, and edges with two HfN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Hf–N bond distances ranging from 2.10–2.23 Å. The Hf–O bond length is 2.39 Å. In the seventh Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with four HfN3O3 octahedra, corners with two HfN3O3 pentagonal pyramids, and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Hf–N bond distances ranging from 2.13–2.22 Å. There are one shorter (2.13 Å) and one longer (2.20 Å) Hf–O bond lengths. In the eighth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Hf–N bond distances ranging from 2.07–2.17 Å. There are a spread of Hf–O bond distances ranging from 2.13–2.26 Å. In the ninth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form HfN4O2 octahedra that share corners with five HfN3O3 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, edges with five HfN4O2 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Hf–N bond distances ranging from 2.09–2.19 Å. There are one shorter (2.24 Å) and one longer (2.27 Å) Hf–O bond lengths. In the tenth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form HfN4O2 octahedra that share corners with five HfN4O2 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, edges with five HfN3O3 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Hf–N bond distances ranging from 2.16–2.19 Å. There are one shorter (2.15 Å) and one longer (2.18 Å) Hf–O bond lengths. In the eleventh Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of Hf–N bond distances ranging from 2.11–2.22 Å. There are one shorter (2.23 Å) and one longer (2.28 Å) Hf–O bond lengths. In the twelfth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form HfN5O octahedra that share corners with five HfN4O2 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, edges with five HfN3O3 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Hf–N bond distances ranging from 2.10–2.23 Å. The Hf–O bond length is 2.33 Å. In the thirteenth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form distorted HfN5O octahedra that share corners with six HfN4O2 octahedra and edges with six HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Hf–N bond distances ranging from 2.12–2.20 Å. The Hf–O bond length is 2.28 Å. In the fourteenth Hf4+ site, Hf4+ is bonded to six N3- atoms to form distorted HfN6 octahedra that share corners with four HfN4O2 octahedra, corners with two HfN3O3 pentagonal pyramids, and edges with six HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Hf–N bond distances ranging from 2.14–2.29 Å. In the fifteenth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 octahedra that share corners with six HfN3O3 octahedra, edges with four HfN4O2 octahedra, and edges with two HfN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 51–56°. There are one shorter (2.07 Å) and two longer (2.14 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 2.12–2.28 Å. In the sixteenth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form a mixture of distorted edge and corner-sharing HfN5O octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Hf–N bond distances ranging from 2.13–2.21 Å. The Hf–O bond length is 2.23 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share a cornercorner with one OHf4 tetrahedra, corners with four NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with four NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 trigonal pyramids. In the second N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with two NHf4 tetrahedra, corners with five NHf4 trigonal pyramids, corners with five OHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, an edgeedge with one OHf4 tetrahedra, an edgeedge with one NHf4 trigonal pyramid, and an edgeedge with one OHf4 trigonal pyramid. In the third N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share a cornercorner with one OHf4 tetrahedra, corners with four NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with five NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one OHf4 tetrahedra, corners with four NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with five NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 trigonal pyramids. In the fifth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with four NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 trigonal pyramids. In the sixth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, an edgeedge with one OHf4 tetrahedra, and edges with two NHf4 trigonal pyramids. In the seventh N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with five OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, an edgeedge with one OHf4 trigonal pyramid, and edges with two NHf4 trigonal pyramids. In the eighth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one OHf4 tetrahedra, corners with four NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with four NHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. In the ninth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one OHf4 tetrahedra, corners with four NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with four NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the tenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share a cornercorner with one OHf4 tetrahedra, corners with three NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 trigonal pyramids. In the eleventh N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with five OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, edges with two NHf4 tetrahedra, an edgeedge with one NHf4 trigonal pyramid, and an edgeedge with one OHf4 trigonal pyramid. In the twelfth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one OHf4 tetrahedra, corners with three NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. In the thirteenth N3- site, N3- is bonded to four Hf4+ atoms to form NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, a cornercorner with one OHf4 tetrahedra, corners with five NHf4 trigonal pyramids, corners with five OHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, and edges with three NHf4 trigonal pyramids. In the fourteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share a cornercorner with one OHf4 tetrahedra, corners with three NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the fifteenth N3- site, N3- is bonded to four Hf4+ atoms to form NHf4 trigonal pyramids that share corners with two NHf4 tetrahedra, corners with five NHf4 trigonal pyramids, corners with five OHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, and edges with three NHf4 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to four Hf4+ at

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Al12FeSi4(BO9)4 by Materials Project

Mg3FeAl12Si4(BO9)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with two equivalent AlO6 octahedra, corners with three SiO4 tetrahedra, a cornercorner with one AlO5 trigonal bipyramid, edges with two equivalent AlO6 octahedra, and an edgeedge with one AlO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mg–O bond distances ranging from 1.97–2.20 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with two equivalent AlO6 octahedra, corners with three SiO4 tetrahedra, a cornercorner with one AlO5 trigonal bipyramid, edges with two equivalent AlO6 octahedra, and an edgeedge with one AlO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mg–O bond distances ranging from 1.97–2.21 Å. In the third Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with two equivalent AlO6 octahedra, corners with three SiO4 tetrahedra, a cornercorner with one AlO5 trigonal bipyramid, edges with two equivalent AlO6 octahedra, and an edgeedge with one AlO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mg–O bond distances ranging from 1.97–2.20 Å. Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent AlO6 octahedra, corners with three SiO4 tetrahedra, a cornercorner with one AlO5 trigonal bipyramid, edges with two equivalent AlO6 octahedra, and an edgeedge with one AlO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.99–2.22 Å. There are eight inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two SiO4 tetrahedra, corners with two AlO5 trigonal bipyramids, edges with two equivalent AlO6 octahedra, an edgeedge with one MgO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.90–1.93 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two SiO4 tetrahedra, corners with two AlO5 trigonal bipyramids, edges with two equivalent AlO6 octahedra, and edges with two MgO5 trigonal bipyramids. There is two shorter (1.91 Å) and four longer (1.93 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with two equivalent AlO6 octahedra, a cornercorner with one SiO4 tetrahedra, a cornercorner with one MgO5 trigonal bipyramid, edges with two equivalent AlO6 octahedra, and an edgeedge with one FeO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 59°. There are a spread of Al–O bond distances ranging from 1.82–1.94 Å. In the fourth Al3+ site, Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with two equivalent AlO6 octahedra, a cornercorner with one SiO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, edges with two equivalent AlO6 octahedra, and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of Al–O bond distances ranging from 1.81–1.94 Å. In the fifth Al3+ site, Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with two equivalent AlO6 octahedra, a cornercorner with one SiO4 tetrahedra, a cornercorner with one MgO5 trigonal bipyramid, edges with two equivalent AlO6 octahedra, and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 59°. There are a spread of Al–O bond distances ranging from 1.82–1.95 Å. In the sixth Al3+ site, Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with two equivalent AlO6 octahedra, a cornercorner with one SiO4 tetrahedra, a cornercorner with one MgO5 trigonal bipyramid, edges with two equivalent AlO6 octahedra, and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 59°. There are a spread of Al–O bond distances ranging from 1.82–1.94 Å. In the seventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two SiO4 tetrahedra, corners with two MgO5 trigonal bipyramids, edges with two equivalent AlO6 octahedra, and edges with two AlO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.90–2.00 Å. In the eighth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two SiO4 tetrahedra, a cornercorner with one MgO5 trigonal bipyramid, a cornercorner with one FeO5 trigonal bipyramid, edges with two equivalent AlO6 octahedra, and edges with two AlO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.88–2.00 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.39 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.39 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.39 Å) B–O bond length. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra, a cornercorner with one FeO5 trigonal bipyramid, a cornercorner with one AlO5 trigonal bipyramid, and corners with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra, a cornercorner with one AlO5 trigonal bipyramid, and corners with three MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra, a cornercorner with one AlO5 trigonal bipyramid, and corners with three MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra, a cornercorner with one MgO5 trigonal bipyramid, a cornercorner with one AlO5 trigonal bipyramid, and corners with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form corner-sharing OMgAl3 trigonal pyramids. In the second O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form corner-sharing OMgAl3 trigonal pyramids. In the third O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form corner-sharing OMgAl3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Fe2+ and three Al3+ atoms to form corner-sharing OAl3Fe trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe2+, one Al3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Al3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Al3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Al3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Fe2+ and three Al3+ atoms. In the fourteenth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form distorted corner-sharing OMgAl3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form distorted corner-sharing OMgAl3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form distorted corner-sharing OMgAl3 trigonal pyramids. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Al3+ and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Al3+ and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Al3+ and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Al3+ and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe2+, one Al3+, and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Al3+, and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Al3+, and one Si4+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Al3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8MnFe7(BO3)8 by Materials Project

Li8MnFe7(BO3)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent MnO5 trigonal bipyramids, corners with two FeO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four FeO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.05 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four FeO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.03 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four FeO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.06 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four FeO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.04 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO5 trigonal bipyramid, corners with three FeO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.02 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share a cornercorner with one MnO5 trigonal bipyramid, corners with three FeO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.92–2.04 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four FeO5 trigonal bipyramids, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.95–2.04 Å. Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two FeO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.08–2.39 Å. There are seven inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.03–2.37 Å. In the second Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.03–2.40 Å. In the third Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.00–2.38 Å. In the fourth Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.00–2.39 Å. In the fifth Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two FeO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 2.03–2.39 Å. In the sixth Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.00–2.36 Å. In the seventh Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one MnO5 trigonal bipyramid, an edgeedge with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 2.02–2.37 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the second O2- site, O2- is bonded to one Li1+, two Fe2+, and one B3+ atom to form distorted edge-sharing OLiFe2B tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the fifth O2- site, O2- is bonded to one Li1+, two Fe2+, and one B3+ atom to form distorted edge-sharing OLiFe2B tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the eighth O2- site, O2- is bonded to one Li1+, two Fe2+, and one B3+ atom to form distorted edge-sharing OLiFe2B tetrahedra. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, two Fe2+, and one B3+ atom to form distorted OLiFe2B tetrahedra that share a cornercorner with one OLi2FeB trigonal pyramid and an edgeedge with one OLiFe2B tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded to one Li1+, two Fe2+, and one B3+ atom to form distorted OLiFe2B tetrahedra that share a cornercorner with one OLi2FeB trigonal pyramid and an edgeedge with one OLiFe2B tetrahedra. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded to two Li1+, one Fe2+, and one B3+ atom to form distorted corner-sharing OLi2FeB trigonal pyramids. In the seventeenth O2- site, O2- is bonded to one Li1+, one Mn2+, one Fe2+, and one B3+ atom to form distorted OLiMnFeB tetrahedra that share corners with two equivalent OLi2FeB trigonal pyramids and an edgeedge with one OLiMnFeB tetrahedra. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the twentieth O2- site, O2- is bonded to one Li1+, two Fe2+, and one B3+ atom to form distorted OLiFe2B tetrahedra that share a cornercorner with one OLi2FeB trigonal pyramid and an edgeedge with one OLiFe2B tetrahedra. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded to one Li1+, one Mn2+, one Fe2+, and one B3+ atom to form distorted edge-sharing OLiMnFeB tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Mn4(BO3)4 by Materials Project

Li3Mn4(BO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.88–2.08 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.95–2.17 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.92–2.08 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.08 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with three MnO5 trigonal bipyramids, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.92–2.18 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.13 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.90–2.07 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with three MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.98–2.15 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.17 Å. There are twelve inequivalent Mn+2.25+ sites. In the first Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.08–2.28 Å. In the second Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.00–2.46 Å. In the third Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.07–2.22 Å. In the fourth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.98–2.16 Å. In the fifth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.05–2.28 Å. In the sixth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, edges with two MnO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.07–2.32 Å. In the seventh Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.12–2.21 Å. In the eighth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.93–2.20 Å. In the ninth Mn+2.25+ site, Mn+2.25+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.01–2.35 Å. In the tenth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.05–2.28 Å. In the eleventh Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.98–2.09 Å. In the twelfth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.05–2.25 Å. There are twelve inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.43 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.40 Å) B–O bond length. In the tenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.43 Å) B–O bond length. In the eleventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.43 Å. In the twelfth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.25+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.25+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn+2.25+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.25+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.25+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.25+ and one B3+ atom. In the fourteenth O2- site, O2- is bonded to two Li1+, one Mn+2.25+, and one B3+ atom to form distorted corner-sharing OLi2MnB trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn+2.25+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded to one Li1+, two Mn+2.25+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the eighteenth O2- site, O2- is bonded to one Li1+, two Mn+2.25+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.25+, and one B3+ atom. In the twentieth O2- site, O2- is bonded to two Li1+, one Mn+2.25+, and one B3+ atom to form distorted corner-sharing OLi2MnB trigonal pyramids. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.25+ and one B3+ atom. In the twenty-third O2- site, O2- is bonded to one Li1+, two Mn+2.25+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the twenty-fourth O2- site, O2- is bonded to two Li1+, one Mn+2.25+, and one B3+ atom to form distorted corner-sharing OLi2MnB trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.25+, and one B3+ atom. In the thirtieth O2- site, O2- is bon

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Mn4(BO3)4 by Materials Project

Li3Mn4(BO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four MnO5 trigonal bipyramids, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.95–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four MnO5 trigonal bipyramids, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.96–2.06 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.04 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four MnO5 trigonal bipyramids, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.06 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four MnO5 trigonal bipyramids, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.96–2.04 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.05 Å. There are eight inequivalent Mn+2.25+ sites. In the first Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.03–2.28 Å. In the second Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, edges with two MnO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.10–2.28 Å. In the third Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.96–2.13 Å. In the fourth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, edges with two MnO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.09–2.32 Å. In the fifth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 trigonal pyramids, edges with two MnO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.04–2.24 Å. In the sixth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, edges with two MnO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.08–2.32 Å. In the seventh Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.05–2.28 Å. In the eighth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.03–2.16 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.40 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.41 Å) B–O bond length. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn+2.25+, and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two Mn+2.25+, and one B3+ atom to form distorted OLiMn2B tetrahedra that share a cornercorner with one OLi2MnB trigonal pyramid and an edgeedge with one OLiMn2B tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.25+, and one B3+ atom. In the sixth O2- site, O2- is bonded to one Li1+, two Mn+2.25+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the seventh O2- site, O2- is bonded to one Li1+, two Mn+2.25+, and one B3+ atom to form distorted edge-sharing OLiMn2B tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the tenth O2- site, O2- is bonded to one Li1+, two Mn+2.25+, and one B3+ atom to form distorted OLiMn2B tetrahedra that share a cornercorner with one OLi2MnB trigonal pyramid and an edgeedge with one OLiMn2B tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn+2.25+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn+2.25+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.25+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded to two Li1+, one Mn+2.25+, and one B3+ atom to form distorted corner-sharing OLi2MnB trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Li1+, two Mn+2.25+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.25+ and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.25+ and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.25+ and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.25+ and one B3+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.25+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded to one Li1+, two Mn+2.25+, and one B3+ atom to form distorted edge-sharing OLiMn2B tetrahedra. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.25+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Fe4(BO3)8 by Materials Project

Li9Fe4(BO3)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li sites. In the first Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one LiO5 trigonal bipyramid, and edges with two FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.00–2.32 Å. In the second Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one FeO5 trigonal bipyramid, corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, an edgeedge with one FeO5 trigonal bipyramid, and edges with two LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.99–2.50 Å. In the third Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one LiO5 trigonal bipyramid, and edges with two FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.99–2.34 Å. In the fourth Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one FeO5 trigonal bipyramid, corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, and edges with two LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.96–2.35 Å. In the fifth Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one FeO5 trigonal bipyramid, corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, and edges with two LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.98–2.38 Å. In the sixth Li site, Li is bonded to five O atoms to form LiO5 trigonal bipyramids that share corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and edges with two FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.97–2.21 Å. In the seventh Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, and edges with two LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.96–2.40 Å. In the eighth Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one LiO5 trigonal bipyramid, and edges with two FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.00–2.29 Å. In the ninth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two LiO5 trigonal bipyramids, corners with three FeO5 trigonal bipyramids, and edges with two LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.96–2.17 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO5 trigonal bipyramid and edges with three LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.89–2.06 Å. In the second Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and edges with three LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.94–2.03 Å. In the third Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and edges with three LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.89–2.08 Å. In the fourth Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO5 trigonal bipyramid and edges with three LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.89–2.01 Å. There are eight inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.36 Å) and two longer (1.39 Å) B–O bond length. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.36 Å) and two longer (1.39 Å) B–O bond length. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. In the seventh B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the eighth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one B atom. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li, one Fe, and one B atom. In the third O site, O is bonded in a rectangular see-saw-like geometry to three Li and one B atom. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li, one Fe, and one B atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one B atom. In the sixth O site, O is bonded in a 4-coordinate geometry to two Li, one Fe, and one B atom. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one B atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one B atom. In the ninth O site, O is bonded to two Li, one Fe, and one B atom to form distorted corner-sharing OLi2FeB tetrahedra. In the tenth O site, O is bonded in a rectangular see-saw-like geometry to three Li and one B atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one B atom. In the twelfth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li, one Fe, and one B atom. In the thirteenth O site, O is bonded in a rectangular see-saw-like geometry to two Li, one Fe, and one B atom. In the fourteenth O site, O is bonded to two Li, one Fe, and one B atom to form distorted corner-sharing OLi2FeB tetrahedra. In the fifteenth O site, O is bonded in a rectangular see-saw-like geometry to three Li and one B atom. In the sixteenth O site, O is bonded in a 4-coordinate geometry to two Li, one Fe, and one B atom. In the seventeenth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one B atom. In the eighteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li, one Fe, and one B atom. In the nineteenth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one B atom. In the twentieth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one B atom. In the twenty-first O site, O is bonded in a 4-coordinate geometry to two Li, one Fe, and one B atom. In the twenty-second O site, O is bonded to four Li and one B atom to form distorted corner-sharing OLi4B trigonal bipyramids. In the twenty-third O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li, one Fe, and one B atom. In the twenty-fourth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3(Fe3O5)5 by Materials Project

Ca3Fe15O25 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.77 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.61 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with six FeO6 octahedra and corners with three FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Ca–O bond distances ranging from 2.31–2.42 Å. There are sixteen inequivalent Fe+2.93+ sites. In the first Fe+2.93+ site, Fe+2.93+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with three FeO4 tetrahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Fe–O bond distances ranging from 1.93–2.15 Å. In the second Fe+2.93+ site, Fe+2.93+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Fe–O bond distances ranging from 1.97–2.03 Å. In the third Fe+2.93+ site, Fe+2.93+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent CaO6 octahedra and corners with six equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. There are a spread of Fe–O bond distances ranging from 1.97–2.05 Å. In the fourth Fe+2.93+ site, Fe+2.93+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.13 Å. In the fifth Fe+2.93+ site, Fe+2.93+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are three shorter (2.00 Å) and three longer (2.10 Å) Fe–O bond lengths. In the sixth Fe+2.93+ site, Fe+2.93+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.13 Å. In the seventh Fe+2.93+ site, Fe+2.93+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of Fe–O bond distances ranging from 1.90–1.97 Å. In the eighth Fe+2.93+ site, Fe+2.93+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with three FeO4 tetrahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Fe–O bond distances ranging from 1.93–2.16 Å. In the ninth Fe+2.93+ site, Fe+2.93+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent FeO6 octahedra, corners with six FeO5 trigonal bipyramids, and edges with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Fe–O bond distances ranging from 1.97–2.05 Å. In the tenth Fe+2.93+ site, Fe+2.93+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent FeO6 octahedra, corners with six equivalent FeO5 trigonal bipyramids, and edges with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of Fe–O bond distances ranging from 2.06–2.24 Å. In the eleventh Fe+2.93+ site, Fe+2.93+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent CaO6 octahedra and corners with six FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 62–63°. There are a spread of Fe–O bond distances ranging from 1.97–2.06 Å. In the twelfth Fe+2.93+ site, Fe+2.93+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with three FeO4 tetrahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Fe–O bond distances ranging from 1.93–2.15 Å. In the thirteenth Fe+2.93+ site, Fe+2.93+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six FeO5 trigonal bipyramids and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.06–2.10 Å. In the fourteenth Fe+2.93+ site, Fe+2.93+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.89–2.50 Å. In the fifteenth Fe+2.93+ site, Fe+2.93+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with six FeO6 octahedra, a cornercorner with one FeO5 trigonal bipyramid, and edges with three FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Fe–O bond distances ranging from 1.93–2.36 Å. In the sixteenth Fe+2.93+ site, Fe+2.93+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.13 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Fe+2.93+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.93+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.93+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Fe+2.93+ atoms. In the fifth O2- site, O2- is bonded to two Ca2+ and two Fe+2.93+ atoms to form distorted OCa2Fe2 trigonal pyramids that share corners with four OCa2Fe2 tetrahedra, a cornercorner with one OCa2Fe3 trigonal bipyramid, corners with four OFe4 trigonal pyramids, an edgeedge with one OCa2Fe2 tetrahedra, and edges with two OCa2Fe2 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Ca2+ and three Fe+2.93+ atoms to form distorted OCaFe3 tetrahedra that share corners with three equivalent OCaFe3 tetrahedra, corners with three equivalent OFe5 trigonal bipyramids, and corners with three OCaFe3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Fe+2.93+ atoms. In the eighth O2- site, O2- is bonded to four Fe+2.93+ atoms to form distorted OFe4 trigonal pyramids that share corners with six OCaFe3 trigonal pyramids and edges with three OFe4 trigonal pyramids. In the ninth O2- site, O2- is bonded to two Ca2+ and two Fe+2.93+ atoms to form OCa2Fe2 tetrahedra that share corners with seven OCa2Fe2 tetrahedra, corners with six OFe4 trigonal pyramids, an edgeedge with one OCa2Fe3 trigonal bipyramid, and edges with two OCa2Fe2 trigonal pyramids. In the tenth O2- site, O2- is bonded to one Ca2+ and three Fe+2.93+ atoms to form a mixture of distorted edge and corner-sharing OCaFe3 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.93+ atoms. In the twelfth O2- site, O2- is bonded to two Ca2+ and two Fe+2.93+ atoms to form distorted OCa2Fe2 trigonal pyramids that share corners with four OCa2Fe2 tetrahedra, a cornercorner with one OCa2Fe3 trigonal bipyramid, corners with four OFe4 trigonal pyramids, an edgeedge with one OCa2Fe2 tetrahedra, and edges with two OCa2Fe2 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to four Fe+2.93+ atoms to form distorted corner-sharing OFe4 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to one Ca2+ and three Fe+2.93+ atoms to form distorted OCaFe3 trigonal pyramids that share a cornercorner with one OCaFe3 tetrahedra, corners with eight OFe4 trigonal pyramids, and edges with two OCaFe3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to two Ca2+ and two Fe+2.93+ atoms to form OCa2Fe2 tetrahedra that share corners with seven OCa2Fe2 tetrahedra, corners with six OFe4 trigonal pyramids, an edgeedge with one OCa2Fe3 trigonal bipyramid, and edges with two OFe4 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to two Ca2+ and two Fe+2.93+ atoms to form OCa2Fe2 tetrahedra that share corners with seven OCa2Fe2 tetrahedra, corners with six OFe4 trigonal pyramids, an edgeedge with one OCa2Fe3 trigonal bipyramid, and edges with two OCa2Fe2 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to four Fe+2.93+ atoms to form distorted OFe4 trigonal pyramids that share corners with six OCaFe3 trigonal pyramids and edges with three OFe4 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to two equivalent Ca2+ and three Fe+2.93+ atoms to form a mixture of distorted edge and corner-sharing OCa2Fe3 trigonal bipyramids. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.93+ atoms. In the twentieth O2- site, O2- is bonded to one Ca2+ and three Fe+2.93+ atoms to form a mixture of distorted edge and corner-sharing OCaFe3 trigonal pyramids. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.93+ atoms. In the twenty-second O2- site, O2- is bonded to four Fe+2.93+ atoms to form distorted OFe4 trigonal pyramids that share corners with three OCa2Fe2 tetrahedra, corners with three equivalent OCa2Fe3 trigonal bipyramids, corners with four OFe4 trigonal pyramids, and edges with three OCa2Fe2 tetrahedra. In the twenty-third O2- site, O2- is bonded to four Fe+2.93+ atoms to form distorted OFe4 trigonal pyramids that share a cornercorner with one OFe5 trigonal bipyramid, corners with six OCaFe3 trigonal pyramids, and edges with three OFe4 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to four Fe+2.93+ atoms to form distorted OFe4 trigonal pyramids that share corners with six OCaFe3 trigonal pyramids and edges with three OFe4 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded to five Fe+2.93+ atoms to form OFe5 trigonal bipyramids that share corners with six equivalent OCaFe3 tetrahedra and corners with two equivalent OFe4 trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded to two Ca2+ and two Fe+2.93+ atoms to form distorted OCa2Fe2 trigonal pyramids that share corners with four OCa2Fe2 tetrahedra, a cornercorner with one OCa2Fe3 trigonal bipyramid, corners with four OFe4 trigonal pyramids, an edgeedge with one OCa2Fe2 tetrahedra, and edges with two OCa2Fe2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8MnFe7(BO3)8 by Materials Project

Li8MnFe7(BO3)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four FeO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.07 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four FeO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.06 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with two equivalent MnO5 trigonal bipyramids, corners with two FeO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.07 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four FeO5 trigonal bipyramids, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.97–2.04 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four FeO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.95–2.03 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four FeO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.03 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO5 trigonal bipyramid, corners with three FeO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.95–2.05 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share a cornercorner with one MnO5 trigonal bipyramid, corners with three FeO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.93–2.05 Å. Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, edges with two FeO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.07–2.41 Å. There are seven inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.99–2.41 Å. In the second Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, edges with two FeO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.99–2.42 Å. In the third Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.01–2.46 Å. In the fourth Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, an edgeedge with one MnO5 trigonal bipyramid, an edgeedge with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 2.02–2.40 Å. In the fifth Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, edges with two FeO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 2.02–2.43 Å. In the sixth Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.00–2.46 Å. In the seventh Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.02–2.40 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the second O2- site, O2- is bonded to one Li1+, two Fe2+, and one B3+ atom to form distorted edge-sharing OLiFe2B tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the sixth O2- site, O2- is bonded to one Li1+, two Fe2+, and one B3+ atom to form distorted edge-sharing OLiFe2B tetrahedra. In the seventh O2- site, O2- is bonded to one Li1+, one Mn2+, one Fe2+, and one B3+ atom to form distorted edge-sharing OLiMnFeB tetrahedra. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, two Fe2+, and one B3+ atom to form distorted edge-sharing OLiFe2B tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded to one Li1+, two Fe2+, and one B3+ atom to form distorted edge-sharing OLiFe2B tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded to one Li1+, two Fe2+, and one B3+ atom to form distorted edge-sharing OLiFe2B tetrahedra. In the nineteenth O2- site, O2- is bonded to one Li1+, one Mn2+, one Fe2+, and one B3+ atom to form distorted edge-sharing OLiMnFeB tetrahedra. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded to one Li1+, two Fe2+, and one B3+ atom to form distorted edge-sharing OLiFe2B tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y13Ho3O24 by Materials Project

Ho3Y13O24 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six O2- atoms to form HoO6 octahedra that share corners with six YO6 octahedra, an edgeedge with one HoO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Ho–O bond lengths are 2.29 Å. In the second Ho3+ site, Ho3+ is bonded to six O2- atoms to form HoO6 octahedra that share a cornercorner with one HoO6 octahedra, corners with five YO6 octahedra, and edges with six YO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are four shorter (2.29 Å) and two longer (2.30 Å) Ho–O bond lengths. In the third Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share a cornercorner with one HoO6 octahedra, corners with five YO6 octahedra, an edgeedge with one HoO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.26–2.34 Å. There are thirteen inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with three HoO6 octahedra, corners with three YO6 octahedra, and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six YO6 octahedra, an edgeedge with one HoO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are two shorter (2.30 Å) and four longer (2.31 Å) Y–O bond lengths. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one HoO6 octahedra, corners with five YO6 octahedra, an edgeedge with one HoO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the fourth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one HoO6 octahedra, corners with five YO6 octahedra, an edgeedge with one HoO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the fifth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one HoO6 octahedra, corners with five YO6 octahedra, edges with two HoO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the sixth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two HoO6 octahedra, corners with four YO6 octahedra, an edgeedge with one HoO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the seventh Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share a cornercorner with one HoO6 octahedra, corners with five YO6 octahedra, and edges with six YO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are one shorter (2.30 Å) and five longer (2.31 Å) Y–O bond lengths. In the eighth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with six YO6 octahedra, edges with three HoO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the ninth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one HoO6 octahedra, corners with five YO6 octahedra, edges with two HoO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the tenth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one HoO6 octahedra, corners with five YO6 octahedra, edges with two HoO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.26–2.36 Å. In the eleventh Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two HoO6 octahedra, corners with four YO6 octahedra, an edgeedge with one HoO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.26–2.36 Å. In the twelfth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one HoO6 octahedra, corners with five YO6 octahedra, an edgeedge with one HoO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the thirteenth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two HoO6 octahedra, corners with four YO6 octahedra, an edgeedge with one HoO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ho3+ and three Y3+ atoms to form distorted OY3Ho trigonal pyramids that share corners with twelve OY2Ho2 trigonal pyramids and edges with four OY4 trigonal pyramids. In the second O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the third O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OY2Ho2 trigonal pyramids and edges with four OY4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Ho3+ and three Y3+ atoms to form distorted OY3Ho trigonal pyramids that share corners with twelve OY4 trigonal pyramids and edges with four OY3Ho trigonal pyramids. In the sixth O2- site, O2- is bonded to one Ho3+ and three Y3+ atoms to form distorted OY3Ho trigonal pyramids that share corners with twelve OY2Ho2 trigonal pyramids and edges with four OY3Ho trigonal pyramids. In the seventh O2- site, O2- is bonded to one Ho3+ and three Y3+ atoms to form distorted OY3Ho trigonal pyramids that share corners with twelve OY2Ho2 trigonal pyramids and edges with four OY3Ho trigonal pyramids. In the eighth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Ho3+ and three Y3+ atoms to form distorted OY3Ho trigonal pyramids that share corners with twelve OY2Ho2 trigonal pyramids and edges with four OY4 trigonal pyramids. In the tenth O2- site, O2- is bonded to one Ho3+ and three Y3+ atoms to form distorted OY3Ho trigonal pyramids that share corners with twelve OY2Ho2 trigonal pyramids and edges with four OY4 trigonal pyramids. In the eleventh O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OY2Ho2 trigonal pyramids and edges with four OY3Ho trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Ho3+ and three Y3+ atoms to form distorted OY3Ho trigonal pyramids that share corners with twelve OY4 trigonal pyramids and edges with four OY2Ho2 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OY3Ho trigonal pyramids and edges with four OY4 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OY2Ho2 trigonal pyramids and edges with four OY4 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to two Ho3+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing OY2Ho2 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to one Ho3+ and three Y3+ atoms to form distorted OY3Ho trigonal pyramids that share corners with twelve OY4 trigonal pyramids and edges with four OY3Ho trigonal pyramids. In the seventeenth O2- site, O2- is bonded to two Ho3+ and two Y3+ atoms to form distorted OY2Ho2 trigonal pyramids that share corners with twelve OY4 trigonal pyramids and edges with four OY2Ho2 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OY2Ho2 trigonal pyramids and edges with four OY3Ho trigonal pyramids. In the nineteenth O2- site, O2- is bonded to two Ho3+ and two Y3+ atoms to form distorted OY2Ho2 trigonal pyramids that share corners with twelve OY3Ho trigonal pyramids and edges with four OY2Ho2 trigonal pyramids. In the twentieth O2- site, O2- is bonded to one Ho3+ and three Y3+ atoms to form distorted OY3Ho trigonal pyramids that share corners with twelve OY2Ho2 trigonal pyramids and edges with four OY3Ho trigonal pyramids. In the twenty-first O2- site, O2- is bonded to one Ho3+ and three Y3+ atoms to form distorted OY3Ho trigonal pyramids that share corners with twelve OY2Ho2 trigonal pyramids and edges with four OY3Ho trigonal pyramids. In the twenty-second O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OY2Ho2 trigonal pyramids and edges with four OY3Ho trigonal pyramids. In the twenty-third O2- site, O2- is bonded to one Ho3+ and three Y3+ atoms to form distorted OY3Ho trigonal pyramids that share corners with twelve OY2Ho2 trigonal pyramids and edges with four OY3Ho trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to one Ho3+ and three Y3+ atoms to form distorted OY3Ho trigonal pyramids that share corners with twelve OY2Ho2 trigonal pyramids and edges with four OY4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn2N2O by Materials Project

Sn2N2O is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to three N3- and three O2- atoms to form distorted SnN3O3 octahedra that share corners with five SnN4O2 octahedra, a cornercorner with one SnN3O3 pentagonal pyramid, and edges with six SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Sn–N bond distances ranging from 2.06–2.19 Å. There are a spread of Sn–O bond distances ranging from 2.14–2.31 Å. In the second Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form SnN4O2 octahedra that share corners with six SnN4O2 octahedra, edges with five SnN3O3 octahedra, and an edgeedge with one SnN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Sn–N bond distances ranging from 2.14–2.23 Å. There are one shorter (2.20 Å) and one longer (2.22 Å) Sn–O bond lengths. In the third Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with six SnN4O2 octahedra, edges with five SnN3O3 octahedra, and an edgeedge with one SnN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Sn–N bond distances ranging from 2.10–2.19 Å. There are one shorter (2.34 Å) and one longer (2.43 Å) Sn–O bond lengths. In the fourth Sn4+ site, Sn4+ is bonded to three N3- and three O2- atoms to form distorted SnN3O3 octahedra that share corners with six SnN4O2 octahedra, edges with five SnN3O3 octahedra, and an edgeedge with one SnN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Sn–N bond distances ranging from 2.13–2.18 Å. There are a spread of Sn–O bond distances ranging from 2.13–2.26 Å. In the fifth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with six SnN3O3 octahedra and edges with six SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Sn–N bond distances ranging from 2.13–2.24 Å. There are one shorter (2.13 Å) and one longer (2.38 Å) Sn–O bond lengths. In the sixth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with six SnN4O2 octahedra and edges with six SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Sn–N bond distances ranging from 2.10–2.25 Å. Both Sn–O bond lengths are 2.30 Å. In the seventh Sn4+ site, Sn4+ is bonded to three N3- and three O2- atoms to form distorted SnN3O3 octahedra that share corners with five SnN4O2 octahedra, a cornercorner with one SnN3O3 pentagonal pyramid, and edges with six SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Sn–N bond distances ranging from 2.10–2.18 Å. There are a spread of Sn–O bond distances ranging from 2.14–2.27 Å. In the eighth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form SnN4O2 octahedra that share corners with six SnN3O3 octahedra, edges with five SnN4O2 octahedra, and an edgeedge with one SnN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Sn–N bond distances ranging from 2.15–2.21 Å. There are one shorter (2.18 Å) and one longer (2.22 Å) Sn–O bond lengths. In the ninth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form a mixture of corner and edge-sharing SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Sn–N bond distances ranging from 2.17–2.21 Å. There are one shorter (2.21 Å) and one longer (2.23 Å) Sn–O bond lengths. In the tenth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form a mixture of corner and edge-sharing SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Sn–N bond distances ranging from 2.16–2.19 Å. There are one shorter (2.20 Å) and one longer (2.25 Å) Sn–O bond lengths. In the eleventh Sn4+ site, Sn4+ is bonded to six N3- atoms to form distorted SnN6 octahedra that share corners with six SnN4O2 octahedra, edges with five SnN4O2 octahedra, and an edgeedge with one SnN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Sn–N bond distances ranging from 2.15–2.28 Å. In the twelfth Sn4+ site, Sn4+ is bonded to five N3- and one O2- atom to form distorted SnN5O octahedra that share corners with six SnN4O2 octahedra and edges with six SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Sn–N bond distances ranging from 2.11–2.25 Å. The Sn–O bond length is 2.39 Å. In the thirteenth Sn4+ site, Sn4+ is bonded to three N3- and three O2- atoms to form distorted SnN3O3 pentagonal pyramids that share corners with six SnN3O3 octahedra and edges with six SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. All Sn–N bond lengths are 2.17 Å. There are two shorter (2.14 Å) and one longer (2.30 Å) Sn–O bond lengths. In the fourteenth Sn4+ site, Sn4+ is bonded to five N3- and one O2- atom to form distorted SnN5O octahedra that share corners with five SnN3O3 octahedra, a cornercorner with one SnN3O3 pentagonal pyramid, and edges with six SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Sn–N bond distances ranging from 2.13–2.23 Å. The Sn–O bond length is 2.41 Å. In the fifteenth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with five SnN3O3 octahedra, a cornercorner with one SnN3O3 pentagonal pyramid, and edges with six SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Sn–N bond distances ranging from 2.14–2.22 Å. There are one shorter (2.18 Å) and one longer (2.35 Å) Sn–O bond lengths. In the sixteenth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with six SnN4O2 octahedra, edges with five SnN4O2 octahedra, and an edgeedge with one SnN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Sn–N bond distances ranging from 2.13–2.24 Å. There are one shorter (2.20 Å) and one longer (2.28 Å) Sn–O bond lengths. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with three NSn4 tetrahedra, corners with three NSn4 trigonal pyramids, corners with six OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, and edges with two OSn4 trigonal pyramids. In the second N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with eight NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with two OSn4 trigonal pyramids, and edges with four OSn4 trigonal pyramids. In the third N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with six NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and an edgeedge with one OSn4 trigonal pyramid. In the fourth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with eight NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with two OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and edges with two OSn4 trigonal pyramids. In the fifth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with four NSn4 tetrahedra, corners with three NSn4 trigonal pyramids, corners with five OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and an edgeedge with one OSn4 trigonal pyramid. In the sixth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with five NSn4 tetrahedra, corners with three NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and edges with two OSn4 trigonal pyramids. In the seventh N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with three NSn4 tetrahedra, corners with three NSn4 trigonal pyramids, corners with six OSn4 trigonal pyramids, edges with three NSn4 tetrahedra, and an edgeedge with one OSn4 trigonal pyramid. In the eighth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with seven NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with three OSn4 trigonal pyramids, an edgeedge with one NSn4 trigonal pyramid, and edges with three OSn4 trigonal pyramids. In the ninth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with seven NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with three OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one OSn4 trigonal pyramid, and edges with two NSn4 trigonal pyramids. In the tenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with five NSn4 tetrahedra, corners with three NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and edges with two OSn4 trigonal pyramids. In the eleventh N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with five NSn4 tetrahedra, corners with three NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and edges with two OSn4 trigonal pyramids. In the twelfth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with three NSn4 tetrahedra, corners with three NSn4 trigonal pyramids, corners with six OSn4 trigonal pyramids, and edges with four NSn4 tetrahedra. In the thirteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with four NSn4 tetrahedra, corners with three NSn4 trigonal pyramids, corners with five OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one OSn4 trigonal pyramid, and edges with two NSn4 trigonal pyramids. In the fourteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with seven NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with three OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, and edges with three OSn4 trigonal pyramids. In the fifteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with eight NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with two OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, and edges with two OSn4 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with seven NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with three OSn4 trigonal pyramids, an edgeedge with one OSn4 trigonal pyramid, and edges with three NSn4 trigonal pyramids. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sn4+ atoms to form distorted OSn4 trigonal pyramids that share corners with four NSn4 tetrahedra, corners with three NSn4 trigonal pyramids, co

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2V6Cu4O21 by Materials Project

Mg2V6Cu4O21 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with five VO4 tetrahedra and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.01–2.07 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with five VO4 tetrahedra and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.02–2.06 Å. In the third Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with five VO4 tetrahedra and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.03–2.06 Å. In the fourth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with five VO4 tetrahedra and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.01–2.06 Å. There are twelve inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra, corners with two CuO5 trigonal bipyramids, and corners with three MgO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.68–1.81 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra, corners with two equivalent MgO5 trigonal bipyramids, and corners with three CuO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.67–1.79 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra, corners with two equivalent MgO5 trigonal bipyramids, and corners with three CuO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.67–1.79 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra, corners with two CuO5 trigonal bipyramids, and corners with three MgO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.67–1.81 Å. In the fifth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra, a cornercorner with one MgO5 trigonal bipyramid, and corners with four CuO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.69–1.81 Å. In the sixth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra, a cornercorner with one MgO5 trigonal bipyramid, and corners with four CuO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.69–1.82 Å. In the seventh V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra, corners with two MgO5 trigonal bipyramids, and corners with three CuO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.70–1.82 Å. In the eighth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra, a cornercorner with one MgO5 trigonal bipyramid, and corners with four CuO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.69–1.81 Å. In the ninth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra, a cornercorner with one MgO5 trigonal bipyramid, and corners with four CuO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.69–1.81 Å. In the tenth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra, corners with two MgO5 trigonal bipyramids, and corners with three CuO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.70–1.81 Å. In the eleventh V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra, a cornercorner with one MgO5 trigonal bipyramid, and corners with four CuO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.70–1.80 Å. In the twelfth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra, a cornercorner with one MgO5 trigonal bipyramid, and corners with four CuO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.70–1.80 Å. There are eight inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five VO4 tetrahedra and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.91–2.36 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five VO4 tetrahedra and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.91–2.36 Å. In the third Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five VO4 tetrahedra and edges with two equivalent MgO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.30 Å. In the fourth Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five VO4 tetrahedra and edges with two equivalent MgO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.31 Å. In the fifth Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five VO4 tetrahedra and edges with two equivalent MgO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.30 Å. In the sixth Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five VO4 tetrahedra and edges with two equivalent MgO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.28 Å. In the seventh Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five VO4 tetrahedra and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.34 Å. In the eighth Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five VO4 tetrahedra and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.34 Å. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one V5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cu2+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cu2+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cu2+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cu2+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cu2+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cu2+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one V5+, and one Cu2+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Cu2+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Cu2+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one V5+, and one Cu2+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one V5+, and one Cu2+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one V5+, and one Cu2+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one V5+, and one Cu2+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Cu2+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Cu2+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one V5+, and one Cu2+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one V5+, and one Cu2+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one V5+, and one Cu2+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one V5+, and one Cu2+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Cu2+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Cu2+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one V5+, and one Cu2+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one V5+, and one Cu2+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one V5+, and one Cu2+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one V5+, and one Cu2+ atom. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Cu2+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Cu2+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one V5+, and one Cu2+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one V5+, and one Cu2+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one V5+, and one Cu2+ atom. In the thirty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the thirty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the thirty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the fortieth O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the forty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the forty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3La4O9 by Materials Project

La4Sr3O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to five O2- atoms to form distorted SrO5 trigonal bipyramids that share a cornercorner with one LaO6 octahedra, a cornercorner with one LaO4 tetrahedra, a cornercorner with one SrO5 trigonal bipyramid, corners with two equivalent LaO4 trigonal pyramids, and an edgeedge with one LaO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 81°. There are a spread of Sr–O bond distances ranging from 2.42–2.67 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.06 Å. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–3.16 Å. In the fourth Sr2+ site, Sr2+ is bonded to five O2- atoms to form distorted SrO5 trigonal bipyramids that share a cornercorner with one LaO6 octahedra, corners with two equivalent LaO4 tetrahedra, a cornercorner with one SrO5 trigonal bipyramid, corners with two LaO5 trigonal bipyramids, a cornercorner with one LaO4 trigonal pyramid, and an edgeedge with one LaO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 38°. There are a spread of Sr–O bond distances ranging from 2.43–2.75 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–3.13 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.34–2.82 Å. There are eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to five O2- atoms to form distorted LaO5 trigonal bipyramids that share a cornercorner with one LaO6 octahedra, a cornercorner with one LaO4 tetrahedra, a cornercorner with one SrO5 trigonal bipyramid, a cornercorner with one LaO4 trigonal pyramid, an edgeedge with one SrO5 trigonal bipyramid, and an edgeedge with one LaO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 69°. There are a spread of La–O bond distances ranging from 2.31–2.56 Å. In the second La3+ site, La3+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.29–3.10 Å. In the third La3+ site, La3+ is bonded to five O2- atoms to form distorted LaO5 trigonal bipyramids that share a cornercorner with one LaO4 tetrahedra, a cornercorner with one LaO5 trigonal bipyramid, an edgeedge with one SrO5 trigonal bipyramid, and an edgeedge with one LaO5 trigonal bipyramid. There are a spread of La–O bond distances ranging from 2.24–2.52 Å. In the fourth La3+ site, La3+ is bonded to five O2- atoms to form LaO5 trigonal bipyramids that share a cornercorner with one LaO4 tetrahedra, a cornercorner with one SrO5 trigonal bipyramid, a cornercorner with one LaO5 trigonal bipyramid, and an edgeedge with one LaO6 octahedra. There are a spread of La–O bond distances ranging from 2.29–2.42 Å. In the fifth La3+ site, La3+ is bonded to four O2- atoms to form LaO4 trigonal pyramids that share a cornercorner with one LaO6 octahedra, a cornercorner with one LaO5 trigonal bipyramid, corners with three SrO5 trigonal bipyramids, and an edgeedge with one LaO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of La–O bond distances ranging from 2.23–2.42 Å. In the sixth La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.35–3.05 Å. In the seventh La3+ site, La3+ is bonded to six O2- atoms to form distorted LaO6 octahedra that share a cornercorner with one LaO5 trigonal bipyramid, corners with two SrO5 trigonal bipyramids, a cornercorner with one LaO4 trigonal pyramid, and an edgeedge with one LaO5 trigonal bipyramid. There are a spread of La–O bond distances ranging from 2.31–2.63 Å. In the eighth La3+ site, La3+ is bonded to four O2- atoms to form distorted LaO4 tetrahedra that share corners with three SrO5 trigonal bipyramids, corners with three LaO5 trigonal bipyramids, and an edgeedge with one LaO4 trigonal pyramid. There are a spread of La–O bond distances ranging from 2.19–2.37 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to three Sr2+ and one La3+ atom. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sr2+ and two La3+ atoms. In the third O2- site, O2- is bonded to two Sr2+ and three La3+ atoms to form OSr2La3 trigonal bipyramids that share corners with two OSrLa3 tetrahedra, corners with three OSr2La2 trigonal pyramids, an edgeedge with one OSrLa3 tetrahedra, and edges with two OSr2La2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Sr2+ and two La3+ atoms to form distorted OSr2La2 trigonal pyramids that share corners with five OSrLa3 tetrahedra, a cornercorner with one OSr2La3 trigonal bipyramid, corners with two OSr2La2 trigonal pyramids, and an edgeedge with one OSr2La2 trigonal pyramid. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three La3+ atoms. In the sixth O2- site, O2- is bonded to two Sr2+ and two La3+ atoms to form distorted OSr2La2 trigonal pyramids that share corners with four OSrLa3 tetrahedra, a cornercorner with one OSr2La2 trigonal pyramid, an edgeedge with one OSr2La3 trigonal bipyramid, and an edgeedge with one OSr2La2 trigonal pyramid. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two La3+ atoms. In the eighth O2- site, O2- is bonded to two Sr2+ and two La3+ atoms to form distorted OSr2La2 trigonal pyramids that share corners with two OSrLa3 tetrahedra, a cornercorner with one OSr2La3 trigonal bipyramid, a cornercorner with one OSr2La2 trigonal pyramid, and an edgeedge with one OSrLa3 tetrahedra. In the ninth O2- site, O2- is bonded to one Sr2+ and three La3+ atoms to form OSrLa3 tetrahedra that share corners with two OSr2La2 tetrahedra, corners with four OSr2La2 trigonal pyramids, an edgeedge with one OSr2La3 trigonal bipyramid, and an edgeedge with one OSr2La2 trigonal pyramid. In the tenth O2- site, O2- is bonded to one Sr2+ and three La3+ atoms to form distorted OSrLa3 tetrahedra that share a cornercorner with one OSr2La3 trigonal bipyramid, corners with five OSr2La2 trigonal pyramids, and an edgeedge with one OSr2La2 tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three La3+ atoms. In the twelfth O2- site, O2- is bonded to two Sr2+ and two La3+ atoms to form distorted OSr2La2 trigonal pyramids that share corners with four OSrLa3 tetrahedra, a cornercorner with one OSr2La3 trigonal bipyramid, a cornercorner with one OSr2La2 trigonal pyramid, an edgeedge with one OSr2La3 trigonal bipyramid, and an edgeedge with one OSr2La2 trigonal pyramid. In the thirteenth O2- site, O2- is bonded to two Sr2+ and two La3+ atoms to form distorted OSr2La2 trigonal pyramids that share corners with two equivalent OSrLa3 tetrahedra, a cornercorner with one OSr2La2 trigonal pyramid, edges with two OSr2La2 tetrahedra, and an edgeedge with one OSr2La2 trigonal pyramid. In the fourteenth O2- site, O2- is bonded to two Sr2+ and two La3+ atoms to form distorted OSr2La2 tetrahedra that share a cornercorner with one OSrLa3 tetrahedra, corners with five OSr2La2 trigonal pyramids, an edgeedge with one OSrLa3 tetrahedra, and an edgeedge with one OSr2La2 trigonal pyramid. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and three La3+ atoms. In the sixteenth O2- site, O2- is bonded to two Sr2+ and two La3+ atoms to form OSr2La2 tetrahedra that share a cornercorner with one OSrLa3 tetrahedra, a cornercorner with one OSr2La3 trigonal bipyramid, corners with three OSr2La2 trigonal pyramids, and an edgeedge with one OSr2La2 trigonal pyramid. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and three La3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2N2O by Materials Project

Zr2ON2 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form distorted ZrN3O3 octahedra that share corners with four ZrN4O2 octahedra, corners with two ZrN3O3 pentagonal pyramids, and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Zr–N bond distances ranging from 2.13–2.25 Å. There are a spread of Zr–O bond distances ranging from 2.17–2.26 Å. In the second Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form ZrN4O2 octahedra that share corners with five ZrN4O2 octahedra, a cornercorner with one ZrN3O3 pentagonal pyramid, edges with five ZrN3O3 octahedra, and an edgeedge with one ZrN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 54–58°. There are one shorter (2.19 Å) and three longer (2.21 Å) Zr–N bond lengths. There are one shorter (2.20 Å) and one longer (2.21 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form distorted ZrN4O2 octahedra that share corners with six ZrN4O2 octahedra, edges with four ZrN3O3 octahedra, and edges with two ZrN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Zr–N bond distances ranging from 2.13–2.19 Å. There are one shorter (2.33 Å) and one longer (2.35 Å) Zr–O bond lengths. In the fourth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form distorted ZrN4O2 octahedra that share corners with six ZrN4O2 octahedra, edges with four ZrN3O3 octahedra, and edges with two ZrN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Zr–N bond distances ranging from 2.12–2.21 Å. Both Zr–O bond lengths are 2.34 Å. In the fifth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form distorted ZrN4O2 octahedra that share corners with six ZrN4O2 octahedra and edges with six ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Zr–N bond distances ranging from 2.12–2.21 Å. Both Zr–O bond lengths are 2.28 Å. In the sixth Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form distorted ZrN3O3 pentagonal pyramids that share corners with six ZrN3O3 octahedra and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Zr–N bond distances ranging from 2.10–2.20 Å. There are a spread of Zr–O bond distances ranging from 2.19–2.26 Å. In the seventh Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form ZrN4O2 octahedra that share corners with five ZrN4O2 octahedra, a cornercorner with one ZrN3O3 pentagonal pyramid, edges with five ZrN3O3 octahedra, and an edgeedge with one ZrN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Zr–N bond distances ranging from 2.13–2.23 Å. There are one shorter (2.29 Å) and one longer (2.31 Å) Zr–O bond lengths. In the eighth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form distorted ZrN4O2 octahedra that share corners with four ZrN4O2 octahedra, corners with two ZrN3O3 pentagonal pyramids, and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Zr–N bond distances ranging from 2.17–2.23 Å. Both Zr–O bond lengths are 2.19 Å. In the ninth Zr4+ site, Zr4+ is bonded to five N3- and one O2- atom to form distorted ZrN5O octahedra that share corners with six ZrN4O2 octahedra, edges with four ZrN4O2 octahedra, and edges with two ZrN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Zr–N bond distances ranging from 2.15–2.26 Å. The Zr–O bond length is 2.36 Å. In the tenth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form ZrN4O2 octahedra that share corners with five ZrN3O3 octahedra, a cornercorner with one ZrN3O3 pentagonal pyramid, edges with five ZrN4O2 octahedra, and an edgeedge with one ZrN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Zr–N bond distances ranging from 2.13–2.24 Å. Both Zr–O bond lengths are 2.29 Å. In the eleventh Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form distorted ZrN3O3 pentagonal pyramids that share corners with six ZrN3O3 octahedra and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Zr–N bond distances ranging from 2.11–2.20 Å. There are a spread of Zr–O bond distances ranging from 2.19–2.27 Å. In the twelfth Zr4+ site, Zr4+ is bonded to six N3- atoms to form distorted ZrN6 octahedra that share corners with six ZrN4O2 octahedra and edges with six ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Zr–N bond distances ranging from 2.19–2.28 Å. In the thirteenth Zr4+ site, Zr4+ is bonded to two N3- and four O2- atoms to form distorted ZrN2O4 octahedra that share corners with four ZrN3O3 octahedra, corners with two ZrN3O3 pentagonal pyramids, and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are one shorter (2.11 Å) and one longer (2.16 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.13–2.23 Å. In the fourteenth Zr4+ site, Zr4+ is bonded to six N3- atoms to form distorted ZrN6 octahedra that share corners with four ZrN3O3 octahedra, corners with two ZrN3O3 pentagonal pyramids, and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Zr–N bond distances ranging from 2.18–2.30 Å. In the fifteenth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form ZrN4O2 octahedra that share corners with five ZrN3O3 octahedra, a cornercorner with one ZrN3O3 pentagonal pyramid, edges with five ZrN4O2 octahedra, and an edgeedge with one ZrN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Zr–N bond distances ranging from 2.13–2.23 Å. There are one shorter (2.28 Å) and one longer (2.29 Å) Zr–O bond lengths. In the sixteenth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form distorted ZrN4O2 octahedra that share corners with six ZrN4O2 octahedra, edges with four ZrN4O2 octahedra, and edges with two ZrN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of Zr–N bond distances ranging from 2.14–2.23 Å. There are one shorter (2.28 Å) and one longer (2.31 Å) Zr–O bond lengths. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share a cornercorner with one OZr4 tetrahedra, corners with six NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with three NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. In the second N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one OZr4 tetrahedra, corners with six NZr4 tetrahedra, a cornercorner with one OZr4 trigonal pyramid, corners with four NZr4 trigonal pyramids, an edgeedge with one NZr4 trigonal pyramid, and edges with three OZr4 trigonal pyramids. In the third N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share a cornercorner with one OZr4 tetrahedra, corners with four NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with five NZr4 trigonal pyramids, an edgeedge with one NZr4 trigonal pyramid, and edges with three OZr4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share a cornercorner with one OZr4 tetrahedra, corners with four NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with five NZr4 trigonal pyramids, an edgeedge with one NZr4 trigonal pyramid, and edges with three OZr4 trigonal pyramids. In the fifth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share a cornercorner with one OZr4 tetrahedra, corners with six NZr4 tetrahedra, a cornercorner with one OZr4 trigonal pyramid, corners with four NZr4 trigonal pyramids, an edgeedge with one NZr4 trigonal pyramid, and edges with three OZr4 trigonal pyramids. In the sixth N3- site, N3- is bonded to four Zr4+ atoms to form NZr4 trigonal pyramids that share a cornercorner with one OZr4 tetrahedra, corners with two NZr4 tetrahedra, corners with four NZr4 trigonal pyramids, corners with five OZr4 trigonal pyramids, an edgeedge with one NZr4 tetrahedra, and edges with three NZr4 trigonal pyramids. In the seventh N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with three NZr4 tetrahedra, corners with four NZr4 trigonal pyramids, corners with five OZr4 trigonal pyramids, edges with two NZr4 tetrahedra, and edges with two NZr4 trigonal pyramids. In the eighth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one NZr4 tetrahedra, corners with five NZr4 trigonal pyramids, corners with six OZr4 trigonal pyramids, an edgeedge with one OZr4 tetrahedra, and edges with three NZr4 tetrahedra. In the ninth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with five NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with five NZr4 trigonal pyramids, an edgeedge with one NZr4 trigonal pyramid, and edges with three OZr4 trigonal pyramids. In the tenth N3- site, N3- is bonded to four Zr4+ atoms to form NZr4 trigonal pyramids that share a cornercorner with one NZr4 tetrahedra, corners with five NZr4 trigonal pyramids, corners with six OZr4 trigonal pyramids, edges with two NZr4 tetrahedra, and edges with two NZr4 trigonal pyramids. In the eleventh N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with five NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with five NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. In the twelfth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one OZr4 tetrahedra, corners with six NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with three NZr4 trigonal pyramids, an edgeedge with one OZr4 trigonal pyramid, and edges with three NZr4 trigonal pyramids. In the thirteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one OZr4 tetrahedra, corners with six NZr4 tetrahedra, a cornercorner with one OZr4 trigonal pyramid, corners with four NZr4 trigonal pyramids, an edgeedge with one OZr4 trigonal pyramid, and edges with three NZr4 trigonal pyramids. In the fourteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share a cornercorner with one OZr4 tetrahedra, corners with four NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with five NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. In the fifteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one NZr4 tetrahedra, corners with five OZr4 trigonal pyramids, corners with six NZr4 trigonal pyramids, an edgeedge with one OZr4 tetrahedra, edges with two NZr4 tetrahedra, and an edgeedge with one NZr4 trigonal pyramid. In the sixteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids t

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2N2O by Materials Project

Hf2ON2 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form HfN4O2 octahedra that share corners with five HfN2O4 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, edges with five HfN4O2 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Hf–N bond distances ranging from 2.10–2.21 Å. There are one shorter (2.24 Å) and one longer (2.27 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing HfN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 51–53°. There are one shorter (2.07 Å) and two longer (2.16 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 2.15–2.23 Å. In the third Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with six HfN5O octahedra, edges with four HfN4O2 octahedra, and edges with two HfN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Hf–N bond distances ranging from 2.09–2.15 Å. There are one shorter (2.32 Å) and one longer (2.33 Å) Hf–O bond lengths. In the fourth Hf4+ site, Hf4+ is bonded to two N3- and four O2- atoms to form distorted HfN2O4 octahedra that share corners with four HfN4O2 octahedra, corners with two HfN3O3 pentagonal pyramids, and edges with six HfN5O octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are one shorter (2.07 Å) and one longer (2.13 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 2.09–2.20 Å. In the fifth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 pentagonal pyramids that share corners with six HfN2O4 octahedra and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Hf–N bond distances ranging from 2.07–2.17 Å. There are two shorter (2.15 Å) and one longer (2.22 Å) Hf–O bond lengths. In the sixth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form distorted HfN5O octahedra that share corners with six HfN4O2 octahedra, edges with four HfN4O2 octahedra, and edges with two HfN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Hf–N bond distances ranging from 2.11–2.22 Å. The Hf–O bond length is 2.36 Å. In the seventh Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with four HfN4O2 octahedra, corners with two HfN3O3 pentagonal pyramids, and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Hf–N bond distances ranging from 2.12–2.21 Å. There are one shorter (2.14 Å) and one longer (2.18 Å) Hf–O bond lengths. In the eighth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 octahedra that share corners with four HfN2O4 octahedra, corners with two HfN3O3 pentagonal pyramids, and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Hf–N bond distances ranging from 2.10–2.20 Å. There are a spread of Hf–O bond distances ranging from 2.14–2.20 Å. In the ninth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form HfN4O2 octahedra that share corners with five HfN2O4 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, edges with five HfN4O2 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Hf–N bond distances ranging from 2.10–2.18 Å. There are one shorter (2.24 Å) and one longer (2.27 Å) Hf–O bond lengths. In the tenth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form HfN3O3 octahedra that share corners with five HfN4O2 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, edges with five HfN2O4 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Hf–N bond distances ranging from 2.11–2.16 Å. There are a spread of Hf–O bond distances ranging from 2.14–2.22 Å. In the eleventh Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with six HfN4O2 octahedra, edges with four HfN2O4 octahedra, and edges with two HfN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Hf–N bond distances ranging from 2.11–2.21 Å. There are one shorter (2.22 Å) and one longer (2.29 Å) Hf–O bond lengths. In the twelfth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form HfN5O octahedra that share corners with five HfN4O2 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, edges with five HfN2O4 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Hf–N bond distances ranging from 2.11–2.22 Å. The Hf–O bond length is 2.28 Å. In the thirteenth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form a mixture of distorted edge and corner-sharing HfN5O octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Hf–N bond distances ranging from 2.11–2.21 Å. The Hf–O bond length is 2.28 Å. In the fourteenth Hf4+ site, Hf4+ is bonded to six N3- atoms to form distorted HfN6 octahedra that share corners with four HfN4O2 octahedra, corners with two HfN3O3 pentagonal pyramids, and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Hf–N bond distances ranging from 2.13–2.28 Å. In the fifteenth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with six HfN4O2 octahedra, edges with four HfN4O2 octahedra, and edges with two HfN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Hf–N bond distances ranging from 2.08–2.18 Å. There are one shorter (2.30 Å) and one longer (2.35 Å) Hf–O bond lengths. In the sixteenth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form distorted HfN5O octahedra that share corners with six HfN4O2 octahedra and edges with six HfN2O4 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Hf–N bond distances ranging from 2.12–2.23 Å. The Hf–O bond length is 2.25 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with five NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with five NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 trigonal pyramids. In the second N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share a cornercorner with one OHf4 tetrahedra, corners with four NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with five NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 trigonal pyramids. In the third N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one OHf4 tetrahedra, corners with seven NHf4 tetrahedra, a cornercorner with one OHf4 trigonal pyramid, corners with three NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one OHf4 tetrahedra, corners with seven NHf4 tetrahedra, a cornercorner with one OHf4 trigonal pyramid, corners with three NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 trigonal pyramids. In the fifth N3- site, N3- is bonded to four Hf4+ atoms to form NHf4 trigonal pyramids that share corners with three NHf4 tetrahedra, corners with four NHf4 trigonal pyramids, corners with five OHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, and edges with three NHf4 trigonal pyramids. In the sixth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with five NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with five NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 trigonal pyramids. In the seventh N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with six NHf4 trigonal pyramids, corners with six OHf4 trigonal pyramids, an edgeedge with one OHf4 tetrahedra, and edges with three NHf4 tetrahedra. In the eighth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share a cornercorner with one OHf4 tetrahedra, corners with four NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with five NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the ninth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share a cornercorner with one OHf4 tetrahedra, corners with four NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with five NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the tenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share a cornercorner with one OHf4 tetrahedra, corners with five NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with four NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 trigonal pyramids. In the eleventh N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with six NHf4 trigonal pyramids, corners with six OHf4 trigonal pyramids, an edgeedge with one OHf4 tetrahedra, edges with two NHf4 tetrahedra, and an edgeedge with one NHf4 trigonal pyramid. In the twelfth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one OHf4 tetrahedra, corners with five NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with four NHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. In the thirteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one OHf4 tetrahedra, corners with two NHf4 tetrahedra, corners with four NHf4 trigonal pyramids, corners with five OHf4 trigonal pyramids, edges with two NHf4 tetrahedra, and edges with two NHf4 trigonal pyramids. In the fourteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share a cornercorner with one OHf4 tetrahedra, corners with five NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with four NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the fifteenth N3- site, N3- is bonded to four Hf4+ atoms to form NHf4 trigonal pyramids that share corners with two NHf4 tetrahedra, corners with five NHf4 trigonal pyramids, corners with five OHf4 trigonal pyramids, edges with two NHf4 tetrahedra, and edges with two NHf4 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one OHf4 tetrahedra, corners with seve

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Mn4(BO3)4 by Materials Project

Li3Mn4(BO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four MnO5 trigonal bipyramids, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.92–2.09 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.06 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four MnO5 trigonal bipyramids, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.95–2.00 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four MnO5 trigonal bipyramids, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.95–2.05 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four MnO5 trigonal bipyramids, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.96–2.04 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.89–2.07 Å. There are eight inequivalent Mn+2.25+ sites. In the first Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, edges with two MnO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.07–2.26 Å. In the second Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, edges with two MnO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.10–2.29 Å. In the third Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.04–2.22 Å. In the fourth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 trigonal pyramids, edges with two MnO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.08–2.29 Å. In the fifth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.96–2.12 Å. In the sixth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, edges with two MnO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.11–2.31 Å. In the seventh Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.08–2.32 Å. In the eighth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.05–2.14 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.42 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.43 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn+2.25+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn+2.25+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn+2.25+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.25+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, two Mn+2.25+, and one B3+ atom to form distorted edge-sharing OLiMn2B tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.25+ and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.25+ and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn+2.25+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.25+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.25+ and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.25+ and one B3+ atom. In the twentieth O2- site, O2- is bonded to one Li1+, two Mn+2.25+, and one B3+ atom to form distorted edge-sharing OLiMn2B tetrahedra. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.25+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.25+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8MnFe7(BO3)8 by Materials Project

Li8MnFe7(BO3)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO5 trigonal bipyramid, corners with three FeO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.95–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO5 trigonal bipyramid, corners with three FeO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.05 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four FeO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.04 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share a cornercorner with one MnO5 trigonal bipyramid, corners with three FeO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are three shorter (1.95 Å) and one longer (2.06 Å) Li–O bond lengths. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four FeO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.03 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four FeO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.05 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO5 trigonal bipyramid, corners with three FeO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.04 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four FeO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.93–2.06 Å. Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two FeO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.08–2.42 Å. There are seven inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.02–2.36 Å. In the second Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.01–2.43 Å. In the third Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.03–2.37 Å. In the fourth Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.01–2.40 Å. In the fifth Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two FeO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 2.04–2.40 Å. In the sixth Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.01–2.42 Å. In the seventh Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, edges with two FeO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 2.03–2.40 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the third O2- site, O2- is bonded to one Li1+, two Fe2+, and one B3+ atom to form distorted edge-sharing OLiFe2B tetrahedra. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one B3+ atom. In the seventh O2- site, O2- is bonded to one Li1+, two Fe2+, and one B3+ atom to form distorted edge-sharing OLiFe2B tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, two Fe2+, and one B3+ atom to form distorted edge-sharing OLiFe2B tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, one Mn2+, one Fe2+, and one B3+ atom to form distorted edge-sharing OLiMnFeB tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded to one Li1+, two Fe2+, and one B3+ atom to form distorted edge-sharing OLiFe2B tetrahedra. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded to one Li1+, two Fe2+, and one B3+ atom to form distorted edge-sharing OLiFe2B tetrahedra. In the eighteenth O2- site, O2- is bonded to one Li1+, two Fe2+, and one B3+ atom to form distorted edge-sharing OLiFe2B tetrahedra. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded to one Li1+, one Mn2+, one Fe2+, and one B3+ atom to form distorted edge-sharing OLiMnFeB tetrahedra. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Mn4(BO3)4 by Materials Project

Li3Mn4(BO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.92–2.13 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with three MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.09 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with two MnO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.00–2.50 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, corners with three MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.97–2.12 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three MnO5 trigonal bipyramids, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.07 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra and corners with three MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.95–2.10 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with three MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.93–2.05 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.06 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.88–2.15 Å. There are twelve inequivalent Mn+2.25+ sites. In the first Mn+2.25+ site, Mn+2.25+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.07–2.34 Å. In the second Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.08–2.26 Å. In the third Mn+2.25+ site, Mn+2.25+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.00–2.67 Å. In the fourth Mn+2.25+ site, Mn+2.25+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.92–2.23 Å. In the fifth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.10–2.19 Å. In the sixth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.06–2.29 Å. In the seventh Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.95–2.16 Å. In the eighth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.07–2.36 Å. In the ninth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.95–2.08 Å. In the tenth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.07–2.28 Å. In the eleventh Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.06–2.31 Å. In the twelfth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.07–2.28 Å. There are twelve inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.43 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.43 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.41 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.43 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.42 Å. In the ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.44 Å. In the tenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.43 Å. In the eleventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.43 Å. In the twelfth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.42 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two Mn+2.25+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn+2.25+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.25+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn+2.25+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn+2.25+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded to two Li1+, one Mn+2.25+, and one B3+ atom to form distorted corner-sharing OLi2MnB trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded to one Li1+, two Mn+2.25+, and one B3+ atom to form distorted OLiMn2B tetrahedra that share a cornercorner with one OLiMn2B tetrahedra and a cornercorner with one OLi2MnB trigonal pyramid. In the eighteenth O2- site, O2- is bonded to two Li1+, one Mn+2.25+, and one B3+ atom to form distorted corner-sharing OLi2MnB trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn+2.25+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded to one Li1+, two Mn+2.25+, and one B3+ atom to form distorted OLiMn2B tetrahedra that share a cornercorner with one OLiMn2B tetrahedra and a cornercorner with one OLi2MnB trigonal pyramid. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.25+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.25+, and one B3+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.25+ and one B3+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Mn+2.25+ and one B3+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.25+ and one B3+ atom. In the twenty-eighth O2- site, O2- is bonded to two Li1+, one Mn+2.25+, and one B3+ atom to form distorted corner-sharing OLi2MnB trigonal pyramids. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.25+, and one B3+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the

36 MATERIALS SCIENCE↗