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DOE OSTI2020

Materials Data on MgAl8Fe3Si8(H2O5)8 by Materials Project

MgFe3Al8Si8(H2O5)8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with three AlO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Mg–O bond distances ranging from 2.04–2.24 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with three AlO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Fe–O bond distances ranging from 2.06–2.29 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with three AlO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Fe–O bond distances ranging from 2.07–2.30 Å. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with three AlO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Fe–O bond distances ranging from 2.06–2.29 Å. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent SiO4 tetrahedra, edges with two equivalent AlO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.98 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent SiO4 tetrahedra, an edgeedge with one MgO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.99 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent SiO4 tetrahedra, edges with two equivalent AlO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.98 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent SiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent MgO6 octahedra, and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.98 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one FeO6 octahedra, corners with four SiO4 tetrahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Al–O bond distances ranging from 1.87–2.01 Å. In the sixth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two FeO6 octahedra, corners with four SiO4 tetrahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Al–O bond distances ranging from 1.88–1.99 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three AlO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–66°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three AlO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–66°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three AlO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–66°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with three AlO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–64°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Fe2+, one Al3+, and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Fe2+, one Al3+, and one H1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Fe2+, one Al3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Mg2+, one Al3+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Fe2+, two Al3+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Fe2+, two Al3+, and one H1+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Fe2+, two Al3+, and one H1+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Mg2+, two Al3+, and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe2+, one Al3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe2+, one Al3+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe2+, one Al3+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Al3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Fe8(BO3)8 by Materials Project

Li5Fe8(BO3)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.10 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four FeO5 trigonal bipyramids and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.07 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 and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.08 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four FeO5 trigonal bipyramids and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.90–2.12 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 and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.90–2.10 Å. There are eight inequivalent Fe+2.38+ sites. In the first Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.92–2.14 Å. In the second Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share 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 1.91–2.14 Å. In the third Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.00–2.26 Å. In the fourth Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.97–2.18 Å. In the fifth Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, 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 1.97–2.28 Å. In the sixth Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.90–2.16 Å. In the seventh Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.99–2.23 Å. In the eighth Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.98–2.19 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 1.36–1.40 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 1.37–1.39 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 1.35–1.42 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 1.35–1.43 Å. 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 (1.42 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 1.37–1.39 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 1.36–1.42 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 1.38–1.41 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 Fe+2.38+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe+2.38+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.38+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Fe+2.38+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.38+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.38+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.38+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.38+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.38+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.38+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.38+ and one B3+ atom. In the twentieth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe+2.38+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.38+ and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe+2.38+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.38+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Mn8(BO3)8 by Materials Project

Li5Mn8(BO3)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first 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 1.94–2.16 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 and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.13 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.68 Å. In the fourth 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 1.91–2.14 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 and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.08 Å. There are eight inequivalent Mn+2.38+ sites. In the first Mn+2.38+ site, Mn+2.38+ is bonded to five O2- atoms to form 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 1.96–2.07 Å. In the second Mn+2.38+ site, Mn+2.38+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 trigonal pyramids and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.94–2.05 Å. In the third Mn+2.38+ site, Mn+2.38+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share 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 1.97–2.06 Å. In the fourth Mn+2.38+ site, Mn+2.38+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one 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 2.10–2.20 Å. In the fifth Mn+2.38+ site, Mn+2.38+ is bonded to five O2- atoms to form 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 2.10–2.21 Å. In the sixth Mn+2.38+ site, Mn+2.38+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 trigonal pyramids and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.04–2.19 Å. In the seventh Mn+2.38+ site, Mn+2.38+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share 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 2.02–2.42 Å. In the eighth Mn+2.38+ site, Mn+2.38+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one 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 1.98–2.37 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 1.37–1.41 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 1.34–1.42 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 1.35–1.41 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 1.35–1.42 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 1.36–1.41 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 1.35–1.42 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 1.36–1.43 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.38+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.38+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.38+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.38+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.38+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.38+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn+2.38+, 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+2.38+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.38+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.38+, and one B3+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, two Mn+2.38+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Mn+2.38+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.38+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded to one Li1+, two Mn+2.38+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.38+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.38+ and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.38+ and one B3+ atom. In the eighteenth O2- site, O2- is bonded to two Li1+, one Mn+2.38+, and one B3+ atom to form distorted corner-sharing OLi2MnB trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.38+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.38+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.38+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.38+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.38+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.38+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Fe8(BO3)8 by Materials Project

Li5Fe8(BO3)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five 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 and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.17 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.14 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO5 trigonal bipyramid, corners with four FeO5 trigonal bipyramids, and an edgeedge with one FeO5 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 five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with three FeO5 trigonal bipyramids, and edges with two FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.91–2.56 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 and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.05 Å. There are eight inequivalent Fe+2.38+ sites. In the first Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.00–2.25 Å. In the second Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, 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 2.03–2.23 Å. In the third Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share 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 1.89–2.16 Å. In the fourth Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent LiO4 trigonal pyramids and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.98–2.25 Å. In the fifth Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share an edgeedge with one LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.91–2.21 Å. In the sixth Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO5 trigonal bipyramid, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.88–2.09 Å. In the seventh Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.02–2.21 Å. In the eighth Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.97–2.23 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 1.35–1.44 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 1.38–1.41 Å. 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 (1.39 Å) B–O bond length. 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 is one shorter (1.38 Å) and two longer (1.39 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 (1.40 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 1.36–1.41 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 1.37–1.42 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 Fe+2.38+, and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.38+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe+2.38+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.38+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Fe+2.38+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.38+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe+2.38+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.38+ and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.38+ and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.38+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.38+ and one B3+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.38+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.38+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Fe+2.38+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.38+ and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.38+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Fe8(BO3)8 by Materials Project

Li5Fe8(BO3)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five 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, corners with four FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.90–2.06 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, corners with four FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.03 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.11 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.97–2.07 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.12 Å. There are eight inequivalent Fe+2.38+ sites. In the first Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.91–2.14 Å. In the second Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.88–2.15 Å. In the third Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three equivalent LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.01–2.19 Å. In the fourth Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share an edgeedge with one LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.91–2.12 Å. In the fifth Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three equivalent LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.00–2.25 Å. In the sixth Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.01–2.25 Å. In the seventh Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with four LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.97–2.29 Å. In the eighth Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with four LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.97–2.30 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 1.37–1.40 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 1.37–1.39 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 1.36–1.43 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 1.36–1.42 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 1.38–1.41 Å. 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 3-coordinate geometry to two Fe+2.38+ and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.38+ and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.38+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.38+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.38+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Fe+2.38+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.38+ and one B3+ atom. In the tenth O2- site, O2- is bonded to two Li1+, one Fe+2.38+, and one B3+ atom to form distorted corner-sharing OLi2FeB trigonal pyramids. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe+2.38+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.38+ and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.38+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.38+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded to two Li1+, one Fe+2.38+, and one B3+ atom to form distorted corner-sharing OLi2FeB trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe+2.38+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.38+, 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 Fe+2.38+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.38+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Mn8(BO3)8 by Materials Project

Li5Mn8(BO3)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids 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 1.91–2.44 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.86–2.24 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted 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 1.96–2.15 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, 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 1.90–2.09 Å. In the fifth 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 1.96–2.08 Å. There are eight inequivalent Mn+2.38+ sites. In the first Mn+2.38+ site, Mn+2.38+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two equivalent 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 1.96–2.04 Å. In the second Mn+2.38+ site, Mn+2.38+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two equivalent 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 2.09–2.25 Å. In the third Mn+2.38+ site, Mn+2.38+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one 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 2.04–2.20 Å. In the fourth Mn+2.38+ site, Mn+2.38+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one 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 2.03–2.31 Å. In the fifth Mn+2.38+ site, Mn+2.38+ 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, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.06–2.20 Å. In the sixth Mn+2.38+ site, Mn+2.38+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.97–2.14 Å. In the seventh Mn+2.38+ site, Mn+2.38+ 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 2.06–2.37 Å. In the eighth Mn+2.38+ site, Mn+2.38+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share 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 1.96–2.13 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 (1.35 Å) and two longer (1.41 Å) B–O bond length. 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 1.35–1.44 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 1.34–1.43 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 1.37–1.41 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.41 Å) B–O bond length. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.41 Å) B–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.38+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.38+ and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.38+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.38+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.38+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.38+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.38+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.38+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.38+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.38+ and one B3+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, two Mn+2.38+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the twelfth O2- site, O2- is bonded to two Li1+, one Mn+2.38+, and one B3+ atom to form distorted OLi2MnB tetrahedra that share corners with two equivalent OLiMn2B tetrahedra and a cornercorner with one OLi2MnB trigonal pyramid. In the thirteenth O2- site, O2- is bonded to two Li1+, one Mn+2.38+, and one B3+ atom to form distorted corner-sharing OLi2MnB trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.38+ and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.38+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.38+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.38+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.38+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.38+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.38+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.38+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded to one Li1+, two Mn+2.38+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.38+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.38+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta12Ga3(TeSe2)8 by Materials Project

Ta12Ga3(TeSe2)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Ta+3.25+ sites. In the first Ta+3.25+ site, Ta+3.25+ is bonded in a 6-coordinate geometry to three Te2- and three Se2- atoms. There are a spread of Ta–Te bond distances ranging from 2.95–2.98 Å. There are one shorter (2.56 Å) and two longer (2.58 Å) Ta–Se bond lengths. In the second Ta+3.25+ site, Ta+3.25+ is bonded in a 6-coordinate geometry to two Te2- and four Se2- atoms. There are one shorter (2.93 Å) and one longer (2.97 Å) Ta–Te bond lengths. There are three shorter (2.57 Å) and one longer (2.87 Å) Ta–Se bond lengths. In the third Ta+3.25+ site, Ta+3.25+ is bonded in a 6-coordinate geometry to three Te2- and three Se2- atoms. There are two shorter (2.95 Å) and one longer (2.97 Å) Ta–Te bond lengths. There are two shorter (2.57 Å) and one longer (2.58 Å) Ta–Se bond lengths. In the fourth Ta+3.25+ site, Ta+3.25+ is bonded in a 6-coordinate geometry to two Te2- and four Se2- atoms. There are one shorter (2.95 Å) and one longer (2.99 Å) Ta–Te bond lengths. There are a spread of Ta–Se bond distances ranging from 2.56–2.89 Å. In the fifth Ta+3.25+ site, Ta+3.25+ is bonded in a 6-coordinate geometry to two Te2- and four Se2- atoms. There are one shorter (2.96 Å) and one longer (2.98 Å) Ta–Te bond lengths. There are three shorter (2.57 Å) and one longer (2.87 Å) Ta–Se bond lengths. In the sixth Ta+3.25+ site, Ta+3.25+ is bonded in a 6-coordinate geometry to two Te2- and four Se2- atoms. There are one shorter (2.96 Å) and one longer (2.99 Å) Ta–Te bond lengths. There are a spread of Ta–Se bond distances ranging from 2.56–2.89 Å. In the seventh Ta+3.25+ site, Ta+3.25+ is bonded in a 6-coordinate geometry to one Te2- and five Se2- atoms. The Ta–Te bond length is 2.99 Å. There are a spread of Ta–Se bond distances ranging from 2.55–2.87 Å. In the eighth Ta+3.25+ site, Ta+3.25+ is bonded in a 6-coordinate geometry to two Te2- and four Se2- atoms. There are one shorter (2.96 Å) and one longer (3.00 Å) Ta–Te bond lengths. There are three shorter (2.56 Å) and one longer (2.90 Å) Ta–Se bond lengths. In the ninth Ta+3.25+ site, Ta+3.25+ is bonded in a 6-coordinate geometry to two Te2- and four Se2- atoms. There are one shorter (2.95 Å) and one longer (3.00 Å) Ta–Te bond lengths. There are a spread of Ta–Se bond distances ranging from 2.55–2.88 Å. In the tenth Ta+3.25+ site, Ta+3.25+ is bonded in a 6-coordinate geometry to two Te2- and four Se2- atoms. There are one shorter (2.94 Å) and one longer (2.97 Å) Ta–Te bond lengths. There are a spread of Ta–Se bond distances ranging from 2.54–2.84 Å. In the eleventh Ta+3.25+ site, Ta+3.25+ is bonded to one Te2- and five Se2- atoms to form distorted TaTeSe5 octahedra that share corners with three GaTe2Se2 tetrahedra. The Ta–Te bond length is 2.94 Å. There are a spread of Ta–Se bond distances ranging from 2.54–2.85 Å. In the twelfth Ta+3.25+ site, Ta+3.25+ is bonded in a 6-coordinate geometry to two Te2- and four Se2- atoms. There are one shorter (2.94 Å) and one longer (2.95 Å) Ta–Te bond lengths. There are a spread of Ta–Se bond distances ranging from 2.54–2.83 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to three Te2- and one Se2- atom. All Ga–Te bond lengths are 2.62 Å. The Ga–Se bond length is 2.46 Å. In the second Ga3+ site, Ga3+ is bonded to two Te2- and two Se2- atoms to form GaTe2Se2 tetrahedra that share corners with two equivalent TaTeSe5 octahedra. The corner-sharing octahedral tilt angles are 66°. There are one shorter (2.64 Å) and one longer (2.65 Å) Ga–Te bond lengths. There are one shorter (2.49 Å) and one longer (2.50 Å) Ga–Se bond lengths. In the third Ga3+ site, Ga3+ is bonded to three Te2- and one Se2- atom to form GaTe3Se tetrahedra that share a cornercorner with one TaTeSe5 octahedra. The corner-sharing octahedral tilt angles are 64°. All Ga–Te bond lengths are 2.62 Å. The Ga–Se bond length is 2.46 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three Ta+3.25+ and one Ga3+ atom to form distorted TeTa3Ga tetrahedra that share a cornercorner with one SeTa3Ga tetrahedra, corners with two TeTa3Ga tetrahedra, an edgeedge with one SeTa3Ga tetrahedra, and edges with two TeTa3Ga tetrahedra. In the second Te2- site, Te2- is bonded to three Ta+3.25+ and one Ga3+ atom to form distorted TeTa3Ga tetrahedra that share a cornercorner with one SeTa3Ga tetrahedra, corners with two TeTa3Ga tetrahedra, an edgeedge with one SeTa3Ga tetrahedra, and edges with two TeTa3Ga tetrahedra. In the third Te2- site, Te2- is bonded to three Ta+3.25+ and one Ga3+ atom to form distorted TeTa3Ga tetrahedra that share a cornercorner with one SeTa3Ga tetrahedra, corners with two TeTa3Ga tetrahedra, an edgeedge with one TeTa3Ga tetrahedra, and edges with two SeTa3Ga tetrahedra. In the fourth Te2- site, Te2- is bonded to three Ta+3.25+ and one Ga3+ atom to form distorted TeTa3Ga tetrahedra that share a cornercorner with one SeTa3Ga tetrahedra, corners with two TeTa3Ga tetrahedra, an edgeedge with one SeTa3Ga tetrahedra, and edges with two TeTa3Ga tetrahedra. In the fifth Te2- site, Te2- is bonded to three Ta+3.25+ and one Ga3+ atom to form distorted TeTa3Ga tetrahedra that share a cornercorner with one TeTa3Ga tetrahedra, corners with two SeTa3Ga tetrahedra, an edgeedge with one SeTa3Ga tetrahedra, and edges with two TeTa3Ga tetrahedra. In the sixth Te2- site, Te2- is bonded to three Ta+3.25+ and one Ga3+ atom to form distorted TeTa3Ga tetrahedra that share a cornercorner with one TeTa3Ga tetrahedra, corners with two SeTa3Ga tetrahedra, an edgeedge with one TeTa3Ga tetrahedra, and edges with two SeTa3Ga tetrahedra. In the seventh Te2- site, Te2- is bonded to three Ta+3.25+ and one Ga3+ atom to form distorted TeTa3Ga tetrahedra that share a cornercorner with one SeTa3Ga tetrahedra, corners with two TeTa3Ga tetrahedra, an edgeedge with one SeTa3Ga tetrahedra, and edges with two TeTa3Ga tetrahedra. In the eighth Te2- site, Te2- is bonded to three Ta+3.25+ and one Ga3+ atom to form distorted TeTa3Ga tetrahedra that share a cornercorner with one SeTa3Ga tetrahedra, corners with two TeTa3Ga tetrahedra, an edgeedge with one SeTa3Ga tetrahedra, and edges with two TeTa3Ga tetrahedra. There are sixteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+3.25+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+3.25+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+3.25+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+3.25+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+3.25+ atoms. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+3.25+ atoms. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+3.25+ atoms. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+3.25+ atoms. In the ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+3.25+ atoms. In the tenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+3.25+ atoms. In the eleventh Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+3.25+ atoms. In the twelfth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+3.25+ atoms. In the thirteenth Se2- site, Se2- is bonded to three Ta+3.25+ and one Ga3+ atom to form distorted SeTa3Ga tetrahedra that share a cornercorner with one SeTa3Ga tetrahedra, corners with two TeTa3Ga tetrahedra, an edgeedge with one SeTa3Ga tetrahedra, and edges with two TeTa3Ga tetrahedra. In the fourteenth Se2- site, Se2- is bonded to three Ta+3.25+ and one Ga3+ atom to form distorted SeTa3Ga tetrahedra that share corners with three TeTa3Ga tetrahedra and edges with three TeTa3Ga tetrahedra. In the fifteenth Se2- site, Se2- is bonded to three Ta+3.25+ and one Ga3+ atom to form distorted SeTa3Ga tetrahedra that share corners with three TeTa3Ga tetrahedra and edges with three TeTa3Ga tetrahedra. In the sixteenth Se2- site, Se2- is bonded to three Ta+3.25+ and one Ga3+ atom to form distorted SeTa3Ga tetrahedra that share a cornercorner with one SeTa3Ga tetrahedra, corners with two TeTa3Ga tetrahedra, an edgeedge with one SeTa3Ga tetrahedra, and edges with two TeTa3Ga tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Fe8(BO3)8 by Materials Project

Li5Fe8(BO3)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.12 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four FeO5 trigonal bipyramids and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.17 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 and an edgeedge with one FeO5 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 tetrahedra that share corners with four FeO5 trigonal bipyramids and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.08 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 and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 2.00–2.08 Å. There are eight inequivalent Fe+2.38+ sites. In the first Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent LiO4 trigonal pyramids and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.91–2.16 Å. In the second Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 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 FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.99–2.26 Å. In the third Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.98–2.21 Å. In the fourth Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.99–2.28 Å. In the fifth Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.89–2.10 Å. In the sixth Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.91–2.08 Å. In the seventh Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 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 FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.97–2.28 Å. In the eighth Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, 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 2.00–2.24 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 1.36–1.42 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 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 1.35–1.42 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 1.35–1.43 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 1.34–1.42 Å. In the seventh 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 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. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Fe+2.38+, and one B3+ atom to form distorted OLi2FeB trigonal pyramids that share corners with two equivalent OLiFe2B tetrahedra and a cornercorner with one OLi2FeB trigonal pyramid. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the third O2- site, O2- is bonded to two Li1+, one Fe+2.38+, and one B3+ atom to form distorted OLi2FeB trigonal pyramids that share corners with two OLiFe2B tetrahedra and a cornercorner with one OLi2FeB trigonal pyramid. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.38+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.38+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.38+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.38+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.38+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.38+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.38+ and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.38+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.38+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded to one Li1+, two Fe+2.38+, and one B3+ atom to form distorted OLiFe2B tetrahedra that share a cornercorner with one OLiFe2B tetrahedra and a cornercorner with one OLi2FeB trigonal pyramid. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.38+ and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded to one Li1+, two Fe+2.38+, and one B3+ atom to form distorted OLiFe2B tetrahedra that share a cornercorner with one OLiFe2B tetrahedra and corners with three OLi2FeB trigonal pyramids. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.38+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.38+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Fe8(BO3)8 by Materials Project

Li5Fe8(BO3)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.68 Å. In the second 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 FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are three shorter (2.02 Å) and one longer (2.12 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four FeO5 trigonal bipyramids, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.99–2.07 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four FeO5 trigonal bipyramids and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.05 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with three FeO5 trigonal bipyramids and edges with two FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.89–2.63 Å. There are eight inequivalent Fe+2.38+ sites. In the first Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra, 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 2.01–2.30 Å. In the second Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share 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 1.92–2.14 Å. In the third Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.99–2.28 Å. In the fourth Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, a cornercorner with one LiO4 trigonal pyramid, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.92–2.07 Å. In the fifth Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share an edgeedge with one LiO5 trigonal bipyramid and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.87–2.29 Å. In the sixth Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.01–2.33 Å. In the seventh Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.99–2.26 Å. In the eighth Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO5 trigonal bipyramid, corners with two equivalent LiO4 trigonal pyramids, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.98–2.22 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 1.37–1.43 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 1.36–1.42 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 1.36–1.42 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 is two shorter (1.39 Å) and one 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 (1.38 Å) and two longer (1.39 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 1.36–1.41 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.42 Å) B–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe+2.38+, and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.38+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.38+ and one B3+ atom. In the fourth O2- site, O2- is bonded to two Li1+, one Fe+2.38+, and one B3+ atom to form distorted corner-sharing OLi2FeB tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.38+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the seventh O2- site, O2- is bonded to one Li1+, two Fe+2.38+, and one B3+ atom to form distorted OLiFe2B tetrahedra that share a cornercorner with one OLiFe2B tetrahedra and a cornercorner with one OLi2FeB trigonal pyramid. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe+2.38+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Fe+2.38+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the eleventh O2- site, O2- is bonded to two Li1+, one Fe+2.38+, and one B3+ atom to form distorted corner-sharing OLi2FeB trigonal pyramids. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.38+ and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.38+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, two Fe+2.38+, and one B3+ atom to form distorted corner-sharing OLiFe2B tetrahedra. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.38+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.38+ and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.38+, 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 Fe+2.38+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe+2.38+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Fe8(BO3)8 by Materials Project

Li5Fe8(BO3)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four FeO5 trigonal bipyramids 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 second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four FeO5 trigonal bipyramids and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.14 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.70 Å. In the fourth 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 three FeO5 trigonal bipyramids, and edges with two FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.91–2.66 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO5 trigonal bipyramid, corners with four FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.96–2.09 Å. There are eight inequivalent Fe+2.38+ sites. In the first Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.99–2.30 Å. In the second Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent LiO5 trigonal bipyramids, a cornercorner with one LiO4 trigonal pyramid, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.97–2.31 Å. In the third Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share 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 1.91–2.11 Å. In the fourth Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.95–2.08 Å. In the fifth Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.00–2.25 Å. In the sixth Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, corners with two equivalent LiO4 trigonal pyramids, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.98–2.25 Å. In the seventh Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, 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 2.00–2.25 Å. In the eighth Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share an edgeedge with one LiO5 trigonal bipyramid and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.88–2.17 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 two shorter (1.39 Å) and one 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 are a spread of B–O bond distances ranging from 1.35–1.42 Å. In the third 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 fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.39 Å) B–O bond length. 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 1.37–1.42 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 1.38–1.41 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 1.38–1.41 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 4-coordinate geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe+2.38+, and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.38+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the fifth O2- site, O2- is bonded to two Li1+, one Fe+2.38+, and one B3+ atom to form distorted corner-sharing OLi2FeB trigonal pyramids. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.38+ and one B3+ atom. In the seventh O2- site, O2- is bonded to two Li1+, one Fe+2.38+, and one B3+ atom to form distorted OLi2FeB tetrahedra that share corners with two equivalent OLiFe2B tetrahedra and a cornercorner with one OLi2FeB trigonal pyramid. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.38+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Fe+2.38+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe+2.38+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.38+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Fe+2.38+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.38+ and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.38+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded to one Li1+, two Fe+2.38+, and one B3+ atom to form distorted corner-sharing OLiFe2B tetrahedra. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.38+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.38+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Fe8(BO3)8 by Materials Project

Li5Fe8(BO3)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five 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, corners with four FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.11 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.66 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.98–2.11 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four FeO5 trigonal bipyramids and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.98–2.11 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.92–2.19 Å. There are eight inequivalent Fe+2.38+ sites. In the first Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.92–2.06 Å. In the second Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.00–2.24 Å. In the third Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, 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 1.99–2.31 Å. In the fourth Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.88–2.13 Å. In the fifth Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share an edgeedge with one LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.95–2.35 Å. In the sixth Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.93–2.33 Å. In the seventh Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent 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 2.03–2.27 Å. In the eighth Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.90–2.17 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 two shorter (1.38 Å) and one longer (1.41 Å) B–O bond length. 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 1.33–1.44 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 1.37–1.41 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 1.35–1.42 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.45 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 1.38–1.41 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 Fe+2.38+, and one B3+ atom. In the second O2- site, O2- is bonded to one Li1+, two Fe+2.38+, and one B3+ atom to form distorted corner-sharing OLiFe2B tetrahedra. In the third O2- site, O2- is bonded to two Li1+, one Fe+2.38+, and one B3+ atom to form distorted corner-sharing OLi2FeB trigonal pyramids. In the fourth O2- site, O2- is bonded to two Li1+, one Fe+2.38+, and one B3+ atom to form distorted OLi2FeB trigonal pyramids that share a cornercorner with one OLiFe2B tetrahedra and corners with two OLi2FeB trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Fe+2.38+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the eleventh O2- site, O2- is bonded to two Li1+, one Fe+2.38+, and one B3+ atom to form distorted OLi2FeB trigonal pyramids that share corners with two equivalent OLiFe2B tetrahedra and a cornercorner with one OLi2FeB trigonal pyramid. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.38+ and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.38+ and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.38+ and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.38+ and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Fe+2.38+ and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.38+ and one B3+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.38+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.38+ and one B3+ atom. In the twenty-second O2- site, O2- is bonded to two Li1+, one Fe+2.38+, and one B3+ atom to form distorted corner-sharing OLi2FeB trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.38+ and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.38+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Mn8(BO3)8 by Materials Project

Li5Mn8(BO3)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted 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 1.91–2.53 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, 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 1.90–2.09 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids 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 1.91–2.43 Å. In the fourth 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 1.90–2.12 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted 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 1.97–2.12 Å. There are eight inequivalent Mn+2.38+ sites. In the first Mn+2.38+ site, Mn+2.38+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.93–2.07 Å. In the second Mn+2.38+ site, Mn+2.38+ 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 2.03–2.22 Å. In the third Mn+2.38+ site, Mn+2.38+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one 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 2.07–2.30 Å. In the fourth Mn+2.38+ site, Mn+2.38+ 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 1.95–2.12 Å. In the fifth Mn+2.38+ site, Mn+2.38+ 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 2.13–2.26 Å. In the sixth Mn+2.38+ site, Mn+2.38+ is bonded to five O2- atoms to form distorted 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 2.04–2.24 Å. In the seventh Mn+2.38+ site, Mn+2.38+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two 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 2.06–2.34 Å. In the eighth Mn+2.38+ site, Mn+2.38+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share 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 1.96–2.03 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 1.36–1.41 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 1.34–1.44 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 1.35–1.40 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 1.38–1.42 Å. In the fifth 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 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 1.36–1.41 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 1.35–1.42 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 1.34–1.42 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.38+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.38+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.38+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.38+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.38+ and one B3+ atom. In the sixth O2- site, O2- is bonded to two Li1+, one Mn+2.38+, and one B3+ atom to form distorted corner-sharing OLi2MnB trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.38+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.38+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.38+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.38+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.38+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.38+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.38+ and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.38+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.38+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.38+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded to one Li1+, two Mn+2.38+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the eighteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Mn+2.38+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.38+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.38+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn+2.38+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.38+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.38+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.38+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Cu6(PO4)8 by Materials Project

Ca3Cu6(PO4)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.24–3.05 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with six PO4 tetrahedra and edges with two CuO5 trigonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.27–2.47 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six PO4 tetrahedra and edges with two CuO5 trigonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.29–2.43 Å. There are six inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one CaO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.83–2.14 Å. In the second Cu3+ site, Cu3+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one CaO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.83–2.20 Å. In the third Cu3+ site, Cu3+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one CaO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.88–2.13 Å. In the fourth Cu3+ site, Cu3+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one CaO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.84–2.41 Å. In the fifth Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–1.95 Å. In the sixth Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–1.90 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with three CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with three CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with three CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with three CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with two CuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with two CuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with two CuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with two CuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+, one Cu3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Cu3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Cu3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Cu3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Cu3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Cu3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu3+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Cu3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu3+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twenty-second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Cu3+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Cu3+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Cu3+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Cu3+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Cu3+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Fe8(BO3)8 by Materials Project

Li5Fe8(BO3)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.97–2.12 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four FeO5 trigonal bipyramids, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.08 Å. In the third 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 FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.09 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, corners with four FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.90–2.09 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 and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.96–2.14 Å. There are eight inequivalent Fe+2.38+ sites. In the first Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.98–2.25 Å. In the second Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.02–2.27 Å. In the third Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with four LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.97–2.35 Å. In the fourth Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent 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 1.94–2.26 Å. In the fifth Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.89–2.14 Å. In the sixth Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 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 FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.92–2.08 Å. In the seventh Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, 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 2.01–2.22 Å. In the eighth Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.97–2.02 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 is two shorter (1.38 Å) and one longer (1.42 Å) B–O bond length. 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 1.37–1.42 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 1.36–1.41 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 1.37–1.43 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 1.36–1.42 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 1.36–1.43 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 Fe+2.38+, and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.38+ and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.38+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe+2.38+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.38+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.38+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.38+ and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.38+ and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Fe+2.38+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.38+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.38+ and one B3+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.38+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to two Fe+2.38+ and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.38+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Mn8(BO3)8 by Materials Project

Li5Mn8(BO3)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first 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 three MnO5 trigonal bipyramids, edges with two MnO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.98–2.64 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted 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 1.90–2.34 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 1.90–2.22 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 LiO5 trigonal bipyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.17 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO5 trigonal bipyramid, 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 1.94–2.21 Å. There are eight inequivalent Mn+2.38+ sites. In the first Mn+2.38+ site, Mn+2.38+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one 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 2.04–2.22 Å. In the second Mn+2.38+ site, Mn+2.38+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.02–2.18 Å. In the third Mn+2.38+ site, Mn+2.38+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one 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 1.97–2.07 Å. In the fourth Mn+2.38+ site, Mn+2.38+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, 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 2.05–2.20 Å. In the fifth Mn+2.38+ site, Mn+2.38+ 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 edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.09–2.21 Å. In the sixth Mn+2.38+ site, Mn+2.38+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, 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 2.06–2.18 Å. In the seventh Mn+2.38+ site, Mn+2.38+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share 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 1.98–2.07 Å. In the eighth Mn+2.38+ site, Mn+2.38+ is bonded to five O2- atoms to form 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 2.01–2.18 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 1.37–1.40 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 1.36–1.42 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 1.34–1.42 Å. 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 (1.41 Å) B–O bond length. 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 1.35–1.43 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 1.34–1.43 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 1.35–1.41 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 1.37–1.42 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn+2.38+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.38+, and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.38+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.38+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.38+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.38+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.38+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn+2.38+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.38+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.38+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.38+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.38+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.38+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Mn+2.38+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.38+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.38+ and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.38+ and one B3+ atom. In the eighteenth O2- site, O2- is bonded to two Li1+, one Mn+2.38+, and one B3+ atom to form distorted corner-sharing OLi2MnB trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.38+ and one B3+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.38+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded to one Li1+, two Mn+2.38+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.38+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.38+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.38+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Fe8(BO3)8 by Materials Project

Li5Fe8(BO3)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five 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 LiO5 trigonal bipyramid, corners with four FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.96–2.09 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four FeO5 trigonal bipyramids, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.98–2.07 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra, corners with four FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.96–2.12 Å. In the fourth 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 three FeO5 trigonal bipyramids, edges with two FeO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.95–2.64 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four FeO5 trigonal bipyramids, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.90–2.21 Å. There are eight inequivalent Fe+2.38+ sites. In the first Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.02–2.24 Å. In the second Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, 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 2.02–2.26 Å. In the third Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share an edgeedge with one LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.91–2.24 Å. In the fourth Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two LiO4 trigonal pyramids and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.95–2.24 Å. In the fifth Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, corners with two equivalent LiO4 trigonal pyramids, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.90–2.16 Å. In the sixth Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one LiO5 trigonal bipyramid, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.97–2.32 Å. In the seventh Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, 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 1.98–2.23 Å. In the eighth Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share 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 1.91–2.17 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 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 is two shorter (1.38 Å) and one 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 two shorter (1.39 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 one shorter (1.36 Å) and two longer (1.39 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 1.33–1.43 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 1.38–1.41 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two 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 4-coordinate geometry to two Li1+, one Fe+2.38+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Fe+2.38+ and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.38+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.38+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.38+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.38+ and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.38+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Fe+2.38+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.38+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe+2.38+ and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Fe+2.38+ and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.38+ and one B3+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded to one Li1+, two Fe+2.38+, and one B3+ atom to form distorted corner-sharing OLiFe2B tetrahedra. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe+2.38+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded to two Li1+, one Fe+2.38+, and one B3+ atom to form distorted corner-sharing OLi2FeB trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Mn8(BO3)8 by Materials Project

Li5Mn8(BO3)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first 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 three MnO5 trigonal bipyramids, edges with two MnO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.93–2.62 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted 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 1.92–2.19 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 1.91–2.16 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 LiO5 trigonal bipyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.13 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO5 trigonal bipyramid, 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 1.98–2.18 Å. There are eight inequivalent Mn+2.38+ sites. In the first Mn+2.38+ site, Mn+2.38+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.95–2.06 Å. In the second Mn+2.38+ site, Mn+2.38+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.96–2.04 Å. In the third Mn+2.38+ site, Mn+2.38+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with two equivalent LiO4 trigonal pyramids, 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 2.07–2.39 Å. In the fourth Mn+2.38+ site, Mn+2.38+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two equivalent 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 2.07–2.24 Å. In the fifth Mn+2.38+ site, Mn+2.38+ 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 2.09–2.23 Å. In the sixth Mn+2.38+ site, Mn+2.38+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, 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 2.11–2.19 Å. In the seventh Mn+2.38+ site, Mn+2.38+ 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 2.02–2.20 Å. In the eighth Mn+2.38+ site, Mn+2.38+ 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 2.03–2.26 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 1.36–1.42 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 1.36–1.42 Å. In the third 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 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 1.38–1.42 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 1.37–1.41 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.41 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 1.35–1.41 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.38+ and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.38+ and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn+2.38+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.38+ 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+2.38+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.38+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.38+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.38+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.38+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.38+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.38+ and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.38+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.38+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.38+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.38+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded to one Li1+, two Mn+2.38+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the seventeenth O2- site, O2- is bonded to one Li1+, two Mn+2.38+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.38+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.38+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.38+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.38+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn+2.38+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded to one Li1+, two Mn+2.38+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the twenty-fourth O2- site, O2- is bonded to one Li1+, two Mn+2.38+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Mn8(BO3)8 by Materials Project

Li5Mn8(BO3)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five 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 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 1.91–2.11 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 1.91–2.16 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 1.92–2.27 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids, corners with two LiO4 trigonal pyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.15 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted 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 1.91–2.22 Å. There are eight inequivalent Mn+2.38+ sites. In the first Mn+2.38+ site, Mn+2.38+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two equivalent 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 1.95–2.06 Å. In the second Mn+2.38+ site, Mn+2.38+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, 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 third Mn+2.38+ site, Mn+2.38+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent 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 2.10–2.21 Å. In the fourth Mn+2.38+ site, Mn+2.38+ 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, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.06–2.22 Å. In the fifth Mn+2.38+ site, Mn+2.38+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share 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 2.04–2.28 Å. In the sixth Mn+2.38+ site, Mn+2.38+ 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 2.02–2.34 Å. In the seventh Mn+2.38+ site, Mn+2.38+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two equivalent 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 1.95–2.05 Å. In the eighth Mn+2.38+ site, Mn+2.38+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one 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 1.94–2.06 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 1.35–1.42 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 1.37–1.42 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 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 are a spread of B–O bond distances ranging from 1.36–1.41 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 1.35–1.40 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 1.34–1.41 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 1.35–1.43 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 1.34–1.43 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Mn+2.38+, and one B3+ atom to form distorted corner-sharing OLi2MnB trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.38+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.38+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.38+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.38+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.38+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.38+ 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+2.38+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.38+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.38+, and one B3+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, two Mn+2.38+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.38+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.38+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.38+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded to two Li1+, one Mn+2.38+, and one B3+ atom to form distorted OLi2MnB tetrahedra that share corners with two OLiMn2B tetrahedra and a cornercorner with one OLi2MnB trigonal pyramid. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.38+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded to one Li1+, two Mn+2.38+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.38+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.38+ and one B3+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.38+ and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.38+ and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.38+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.38+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.38+, and one B3+ atom.

36 MATERIALS SCIENCE↗