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Materials Data on Mn6O7F5 by Materials Project

Mn6O7F5 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mn+3.17+ sites. In the first Mn+3.17+ site, Mn+3.17+ is bonded to four O2- and two F1- atoms to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of Mn–O bond distances ranging from 1.90–2.05 Å. There are one shorter (2.01 Å) and one longer (2.21 Å) Mn–F bond lengths. In the second Mn+3.17+ site, Mn+3.17+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 41–62°. There are a spread of Mn–O bond distances ranging from 1.95–2.04 Å. There are two shorter (2.09 Å) and one longer (2.13 Å) Mn–F bond lengths. In the third Mn+3.17+ site, Mn+3.17+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 44–63°. There are a spread of Mn–O bond distances ranging from 1.94–1.99 Å. There are a spread of Mn–F bond distances ranging from 2.00–2.11 Å. In the fourth Mn+3.17+ site, Mn+3.17+ is bonded to four O2- and two F1- atoms to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of Mn–O bond distances ranging from 1.94–2.10 Å. There are one shorter (2.08 Å) and one longer (2.25 Å) Mn–F bond lengths. In the fifth Mn+3.17+ site, Mn+3.17+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There is two shorter (1.96 Å) and one longer (1.97 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.02–2.10 Å. In the sixth Mn+3.17+ site, Mn+3.17+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with eight MnO4F2 octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of Mn–O bond distances ranging from 1.87–2.00 Å. There are a spread of Mn–F bond distances ranging from 1.98–2.19 Å. In the seventh Mn+3.17+ site, Mn+3.17+ is bonded to four O2- and two F1- atoms to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of Mn–O bond distances ranging from 1.94–2.04 Å. There are one shorter (2.09 Å) and one longer (2.10 Å) Mn–F bond lengths. In the eighth Mn+3.17+ site, Mn+3.17+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of Mn–O bond distances ranging from 1.89–1.93 Å. There are one shorter (2.07 Å) and one longer (2.12 Å) Mn–F bond lengths. In the ninth Mn+3.17+ site, Mn+3.17+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 44–62°. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. There are a spread of Mn–F bond distances ranging from 2.01–2.13 Å. In the tenth Mn+3.17+ site, Mn+3.17+ is bonded to four O2- and two F1- atoms to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 42–63°. There are a spread of Mn–O bond distances ranging from 1.95–2.02 Å. There are one shorter (2.13 Å) and one longer (2.15 Å) Mn–F bond lengths. In the eleventh Mn+3.17+ site, Mn+3.17+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with eight MnO4F2 octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. There are a spread of Mn–O bond distances ranging from 1.87–2.00 Å. There are one shorter (1.99 Å) and one longer (2.06 Å) Mn–F bond lengths. In the twelfth Mn+3.17+ site, Mn+3.17+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of Mn–O bond distances ranging from 1.90–2.00 Å. There are a spread of Mn–F bond distances ranging from 2.01–2.13 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMn2(BO3)2 by Materials Project

LiMn2(BO3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four 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 1.94–2.11 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 1.91–2.06 Å. In the third 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 1.86–2.12 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 1.92–2.04 Å. There are eight inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.05–2.17 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.96–2.13 Å. In the third Mn+2.50+ site, Mn+2.50+ 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 1.98–2.07 Å. In the fourth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.95–2.17 Å. In the fifth Mn+2.50+ site, Mn+2.50+ 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 2.02–2.24 Å. In the sixth Mn+2.50+ site, Mn+2.50+ 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 2.07–2.23 Å. In the seventh Mn+2.50+ site, Mn+2.50+ 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 2.05–2.23 Å. In the eighth Mn+2.50+ site, Mn+2.50+ 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 1.94–2.09 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 1.34–1.43 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 1.37–1.40 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 (1.40 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one 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 1.34–1.43 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 1.35–1.41 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 1.34–1.41 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 1.37–1.41 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+2.50+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.50+ and one B3+ atom. In the seventh O2- site, O2- is bonded to one Li1+, two Mn+2.50+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.50+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.50+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.50+ and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, two Mn+2.50+, and one B3+ atom to form distorted edge-sharing OLiMn2B tetrahedra. In the sixteenth O2- site, O2- is bonded to one Li1+, two Mn+2.50+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one B3+ atom. In the eighteenth O2- site, O2- is bonded to one Li1+, two Mn+2.50+, and one B3+ atom to form a mixture of distorted corner and edge-sharing OLiMn2B tetrahedra. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.50+ and one B3+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe10O11F9 by Materials Project

Fe10O11F9 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Fe sites. In the first Fe site, Fe is bonded to four O and two F atoms to form a mixture of corner and edge-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Fe–O bond distances ranging from 1.95–2.01 Å. There are one shorter (2.16 Å) and one longer (2.18 Å) Fe–F bond lengths. In the second Fe site, Fe is bonded to three O and three F atoms to form FeO3F3 octahedra that share corners with eight FeO3F3 octahedra and edges with two FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There is one shorter (1.93 Å) and two longer (1.96 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.06–2.11 Å. In the third Fe site, Fe is bonded to four O and two F atoms to form FeO4F2 octahedra that share corners with eight FeO4F2 octahedra and edges with two FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–62°. There are a spread of Fe–O bond distances ranging from 1.93–2.02 Å. There are one shorter (2.16 Å) and one longer (2.17 Å) Fe–F bond lengths. In the fourth Fe site, Fe is bonded to three O and three F atoms to form FeO3F3 octahedra that share corners with eight FeO3F3 octahedra and edges with two FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There is two shorter (1.93 Å) and one longer (1.95 Å) Fe–O bond length. There are one shorter (2.09 Å) and two longer (2.14 Å) Fe–F bond lengths. In the fifth Fe site, Fe is bonded to three O and three F atoms to form FeO3F3 octahedra that share corners with eight FeO3F3 octahedra and edges with two FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There is one shorter (1.92 Å) and two longer (1.94 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.11–2.17 Å. In the sixth Fe site, Fe is bonded to three O and three F atoms to form FeO3F3 octahedra that share corners with eight FeO4F2 octahedra and edges with two FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Fe–O bond distances ranging from 1.90–2.01 Å. There are two shorter (2.06 Å) and one longer (2.09 Å) Fe–F bond lengths. In the seventh Fe site, Fe is bonded to four O and two F atoms to form FeO4F2 octahedra that share corners with eight FeO4F2 octahedra and edges with two FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Fe–O bond distances ranging from 1.95–2.00 Å. There are one shorter (2.10 Å) and one longer (2.16 Å) Fe–F bond lengths. In the eighth Fe site, Fe is bonded to three O and three F atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 42–62°. There is two shorter (1.93 Å) and one longer (1.95 Å) Fe–O bond length. There are one shorter (2.11 Å) and two longer (2.12 Å) Fe–F bond lengths. In the ninth Fe site, Fe is bonded to three O and three F atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There is one shorter (1.92 Å) and two longer (1.94 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.11–2.18 Å. In the tenth Fe site, Fe is bonded to three O and three F atoms to form FeO3F3 octahedra that share corners with eight FeO4F2 octahedra and edges with two FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Fe–O bond distances ranging from 1.93–1.97 Å. There are a spread of Fe–F bond distances ranging from 2.06–2.12 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the third O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fifth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the sixth O site, O is bonded in a distorted T-shaped geometry to three Fe atoms. In the seventh O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the eighth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the ninth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the tenth O site, O is bonded in a distorted T-shaped geometry to three Fe atoms. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. There are nine inequivalent F sites. In the first F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the second F site, F is bonded in a trigonal planar geometry to three Fe atoms. In the third F site, F is bonded in a trigonal planar geometry to three Fe atoms. In the fourth F site, F is bonded in a distorted T-shaped geometry to three Fe atoms. In the fifth F site, F is bonded in a distorted T-shaped geometry to three Fe atoms. In the sixth F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the seventh F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the eighth F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the ninth F site, F is bonded in a distorted T-shaped geometry to three Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMn2(BO3)2 by Materials Project

LiMn2(BO3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first 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 1.86–2.14 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 1.92–2.04 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.03 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 1.93–2.14 Å. There are eight inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ 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 2.07–2.24 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.95–2.24 Å. In the third Mn+2.50+ site, Mn+2.50+ 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 1.94–2.11 Å. In the fourth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.95–2.10 Å. In the fifth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.05–2.19 Å. In the sixth Mn+2.50+ site, Mn+2.50+ 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 2.08–2.24 Å. In the seventh Mn+2.50+ site, Mn+2.50+ 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 2.05–2.27 Å. In the eighth Mn+2.50+ site, Mn+2.50+ 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 1.96–2.05 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 1.38–1.41 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.43 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.40 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.41 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 1.35–1.42 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 Mn+2.50+, and one B3+ atom. In the second O2- site, O2- is bonded to one Li1+, two Mn+2.50+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the third O2- site, O2- is bonded to one Li1+, two Mn+2.50+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the eighth O2- site, O2- is bonded to one Li1+, two Mn+2.50+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.50+ and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded to one Li1+, two Mn+2.50+, and one B3+ atom to form distorted edge-sharing OLiMn2B tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.50+ and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.50+ and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.50+ and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.50+ and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Mn4(BO3)4 by Materials Project

Li3Mn4(BO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.92–2.11 Å. In the second 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 1.96–2.12 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.27 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 1.91–2.09 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.07 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.92–2.06 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.13 Å. In the eighth 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 1.93–2.21 Å. In the ninth 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 1.90–2.06 Å. There are twelve inequivalent Mn+2.25+ sites. In the first Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with 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 2.12–2.31 Å. In the second Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra 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 third Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.06–2.30 Å. In the fourth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.04–2.34 Å. In the fifth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.07–2.26 Å. In the sixth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.07–2.29 Å. In the seventh Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share 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 2.02–2.39 Å. In the eighth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.07–2.42 Å. In the ninth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.06–2.18 Å. In the tenth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.06–2.21 Å. In the eleventh Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.94–2.12 Å. In the twelfth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.96–2.16 Å. There are twelve inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There 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 1.34–1.43 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.40 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 1.36–1.44 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 1.36–1.42 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 1.37–1.43 Å. In the ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. In the tenth 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 eleventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.42 Å. In the twelfth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two Mn+2.25+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.25+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.25+ and one B3+ atom. In the seventh O2- site, O2- is bonded to one Li1+, two Mn+2.25+, and one B3+ atom to form distorted OLiMn2B tetrahedra that share corners with two OLiMn2B tetrahedra and a cornercorner with one OLi2MnB trigonal pyramid. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.25+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn+2.25+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, 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+2.25+, 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+2.25+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.25+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.25+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded to one Li1+, two Mn+2.25+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.25+ and one B3+ atom. In the eighteenth O2- site, O2- is bonded to two Li1+, one Mn+2.25+, and one B3+ atom to form distorted corner-sharing OLi2MnB trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn+2.25+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded to one Li1+, two Mn+2.25+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn+2.25+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.25+, and one B3+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.25+ and one B3+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.25+ and one B3+ atom. In the twenty-eighth O2- site, O2- is bonded to two Li1+, one Mn+2.25+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.25+, and one B3+ atom. In the thirtieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the thirty-second O2- site, O2- is bonded in a

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Mn6(BO3)6 by Materials Project

Li5Mn6(BO3)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two MnO5 square pyramids, corners with two LiO4 tetrahedra, and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.95–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two MnO5 square pyramids, corners with two LiO4 tetrahedra, and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.00–2.03 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two MnO5 square pyramids, corners with two LiO4 tetrahedra, and corners with four MnO5 trigonal bipyramids. 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 a cornercorner with one MnO5 square pyramid, a cornercorner with one LiO4 tetrahedra, and corners with five MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.92–2.13 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three MnO5 square pyramids, a cornercorner with one LiO4 tetrahedra, and corners with three MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.88–2.04 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two MnO5 square pyramids, corners with two LiO4 tetrahedra, and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO5 square pyramid, corners with two LiO4 tetrahedra, and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.95–2.04 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two MnO5 square pyramids, a cornercorner with one LiO4 tetrahedra, and corners with three MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.93–2.03 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with five MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.96–2.07 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO5 square pyramid, corners with two LiO4 tetrahedra, and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.98–2.03 Å. There are twelve inequivalent Mn+2.17+ sites. In the first Mn+2.17+ site, Mn+2.17+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with five 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 second Mn+2.17+ site, Mn+2.17+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with five LiO4 tetrahedra and an edgeedge with one MnO5 square pyramid. There are a spread of Mn–O bond distances ranging from 2.05–2.25 Å. In the third Mn+2.17+ site, Mn+2.17+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with five LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.08–2.27 Å. In the fourth Mn+2.17+ site, Mn+2.17+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with six LiO4 tetrahedra, an edgeedge with one MnO5 square pyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.04–2.27 Å. In the fifth Mn+2.17+ site, Mn+2.17+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one MnO5 square pyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.96–2.15 Å. In the sixth Mn+2.17+ site, Mn+2.17+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with five LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.08–2.22 Å. In the seventh Mn+2.17+ site, Mn+2.17+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with five LiO4 tetrahedra and an edgeedge with one MnO5 square pyramid. There are a spread of Mn–O bond distances ranging from 1.95–2.10 Å. In the eighth Mn+2.17+ site, Mn+2.17+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with five LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.07–2.29 Å. In the ninth Mn+2.17+ site, Mn+2.17+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with five 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 tenth Mn+2.17+ site, Mn+2.17+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.05–2.33 Å. In the eleventh Mn+2.17+ site, Mn+2.17+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with six LiO4 tetrahedra, an edgeedge with one MnO5 square pyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.08–2.22 Å. In the twelfth Mn+2.17+ site, Mn+2.17+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with five LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.05–2.20 Å. There are twelve inequivalent B3+ sites. In the first 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 second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. In the 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 1.37–1.41 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.41 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 1.37–1.41 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.41 Å) B–O bond length. In the ninth 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 tenth 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 eleventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. In the twelfth 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 thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Mn+2.17+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.17+, and one B3+ atom. In the third O2- site, O2- is bonded to one Li1+, two Mn+2.17+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, two Mn+2.17+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.17+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.17+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.17+ and one B3+ atom. In the eighth O2- site, O2- is bonded to two Li1+, one Mn+2.17+, and one B3+ atom to form corner-sharing OLi2MnB tetrahedra. In the ninth O2- site, O2- is bonded to one Li1+, two Mn+2.17+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the tenth O2- site, O2- is bonded to one Li1+, two Mn+2.17+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.17+ and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.17+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded to one Li1+, two Mn+2.17+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the fourteenth O2- site, O2- is bonded to two Li1+, one Mn+2.17+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.17+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded to two Li1+, one Mn+2.17+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra. In the seventeenth O2- site, O2- is bonded to one Li1+, two Mn+2.17+, 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+2.17+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded to two Li1+, one Mn+2.17+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.17+ and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.17+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded to two Li1+, one Mn+2.17+, and one B3+ atom to form corner-sharing OLi2MnB tetrahedra. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.17+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.17+, and one B3+ atom. In the twenty-fifth O2- site, O2- is bonded to one Li1+, two Mn+2.17+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the twenty-sixth O2- site, O2- is bonded to two Li1+, one Mn+2.17+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra. In the twenty-seventh O2- site, O2- is bonded to one Li1+, two Mn+2.17+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.17+, and one B3+ atom. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.17+, and one B3+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.17+ and one B3+ atom. In the thirty-first O2- site, O2- is bonded to

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Mn3(BO3)3 by Materials Project

Li2Mn3(BO3)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO5 square pyramid, a cornercorner with one LiO4 tetrahedra, and corners with three MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.92–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two MnO5 square pyramids, a cornercorner with one LiO4 tetrahedra, and corners with three MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.94–2.03 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO5 square pyramid, a cornercorner with one LiO4 tetrahedra, and corners with three MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.96–2.05 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two MnO5 square pyramids, a cornercorner with one LiO4 tetrahedra, and corners with three MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.89–2.05 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO5 square pyramid, a cornercorner with one LiO4 tetrahedra, and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.93–2.04 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one MnO5 square pyramid, a cornercorner with one LiO4 tetrahedra, and corners with three MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.96–2.10 Å. There are nine inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with five LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.00–2.29 Å. In the second Mn+2.33+ site, Mn+2.33+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.94–2.08 Å. In the third Mn+2.33+ site, Mn+2.33+ 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 2.04–2.27 Å. In the fourth Mn+2.33+ site, Mn+2.33+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.01–2.39 Å. In the fifth Mn+2.33+ site, Mn+2.33+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with four LiO4 tetrahedra and an edgeedge with one MnO5 square pyramid. There are a spread of Mn–O bond distances ranging from 2.02–2.30 Å. In the sixth Mn+2.33+ site, Mn+2.33+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four LiO4 tetrahedra and an edgeedge with one MnO5 square pyramid. There are a spread of Mn–O bond distances ranging from 1.95–2.09 Å. In the seventh Mn+2.33+ site, Mn+2.33+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.06–2.27 Å. In the eighth Mn+2.33+ site, Mn+2.33+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.01–2.22 Å. In the ninth Mn+2.33+ site, Mn+2.33+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.02–2.21 Å. There are nine 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 is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 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 is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 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 1.37–1.40 Å. In the seventh 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 eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. In the ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.33+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.33+, and one B3+ atom. In the third O2- site, O2- is bonded to two Li1+, one Mn+2.33+, and one B3+ atom to form corner-sharing OLi2MnB tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.33+, and one B3+ atom. In the fifth O2- site, O2- is bonded to one Li1+, two Mn+2.33+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.33+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.33+ and one B3+ atom. In the eighth O2- site, O2- is bonded to one Li1+, two Mn+2.33+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.33+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.33+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.33+, and one B3+ atom. In the twelfth O2- site, O2- is bonded to two Li1+, one Mn+2.33+, and one B3+ atom to form corner-sharing OLi2MnB tetrahedra. In the thirteenth O2- site, O2- is bonded to one Li1+, two Mn+2.33+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.33+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.33+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded to two Li1+, one Mn+2.33+, and one B3+ atom to form corner-sharing OLi2MnB tetrahedra. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.33+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.33+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.33+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.33+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.33+ and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.33+ and one B3+ atom. In the twenty-third O2- site, O2- is bonded to one Li1+, two Mn+2.33+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.33+, and one B3+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.33+, and one B3+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.33+ and one B3+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.33+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9V12Fe7O48 by Materials Project

Li9V12Fe7O48 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Li–O bond distances ranging from 2.08–2.26 Å. In the second Li site, Li is bonded to six O atoms to form distorted LiO6 pentagonal pyramids that share a cornercorner with one LiO6 octahedra, a cornercorner with one FeO6 octahedra, corners with six VO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 62–71°. There are a spread of Li–O bond distances ranging from 2.10–2.19 Å. In the third Li site, Li is bonded to six O atoms to form distorted LiO6 pentagonal pyramids that share a cornercorner with one LiO6 octahedra, a cornercorner with one FeO6 octahedra, corners with six VO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 63–71°. There are a spread of Li–O bond distances ranging from 2.09–2.19 Å. In the fourth Li site, Li is bonded to six O atoms to form distorted LiO6 octahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Li–O bond distances ranging from 2.04–2.32 Å. In the fifth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six VO4 tetrahedra and faces with two equivalent FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.02–2.19 Å. In the sixth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six VO4 tetrahedra and faces with two equivalent FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.05–2.17 Å. In the seventh Li site, Li is bonded to six O atoms to form distorted LiO6 octahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Li–O bond distances ranging from 2.04–2.32 Å. In the eighth Li site, Li is bonded to six O atoms to form distorted LiO6 pentagonal pyramids that share corners with two FeO6 octahedra, corners with six VO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 62–64°. There are a spread of Li–O bond distances ranging from 2.11–2.20 Å. In the ninth Li site, Li is bonded to six O atoms to form distorted LiO6 pentagonal pyramids that share a cornercorner with one LiO6 octahedra, a cornercorner with one FeO6 octahedra, corners with six VO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 61–71°. There are a spread of Li–O bond distances ranging from 2.12–2.22 Å. There are twelve inequivalent V sites. In the first V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with two LiO6 octahedra and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 23–64°. There are a spread of V–O bond distances ranging from 1.71–1.85 Å. In the second V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with two FeO6 octahedra, corners with three LiO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 28–57°. There are a spread of V–O bond distances ranging from 1.70–1.81 Å. In the third V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with two LiO6 octahedra, corners with three FeO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 27–60°. There are a spread of V–O bond distances ranging from 1.71–1.80 Å. In the fourth V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with two LiO6 octahedra, corners with three FeO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 33–61°. There are a spread of V–O bond distances ranging from 1.72–1.79 Å. In the fifth V site, V is bonded to four O atoms to form VO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with four FeO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 32–60°. There are a spread of V–O bond distances ranging from 1.69–1.81 Å. In the sixth V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with four LiO6 octahedra and corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 29–65°. There are a spread of V–O bond distances ranging from 1.72–1.79 Å. In the seventh V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with four LiO6 octahedra and corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 29–65°. There are a spread of V–O bond distances ranging from 1.72–1.80 Å. In the eighth V site, V is bonded to four O atoms to form VO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with four FeO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 32–59°. There are a spread of V–O bond distances ranging from 1.69–1.82 Å. In the ninth V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with two FeO6 octahedra, corners with three LiO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 33–56°. There are a spread of V–O bond distances ranging from 1.71–1.77 Å. In the tenth V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with two FeO6 octahedra, corners with three LiO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 28–57°. There are a spread of V–O bond distances ranging from 1.70–1.80 Å. In the eleventh V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with two LiO6 octahedra, corners with three FeO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 27–60°. There are a spread of V–O bond distances ranging from 1.71–1.80 Å. In the twelfth V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with three LiO6 octahedra and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–63°. There are a spread of V–O bond distances ranging from 1.72–1.80 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six VO4 tetrahedra and faces with two equivalent LiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.08 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Fe–O bond distances ranging from 1.97–2.12 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Fe–O bond distances ranging from 1.95–2.06 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Fe–O bond distances ranging from 1.96–2.06 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Fe–O bond distances ranging from 1.97–2.09 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Fe–O bond distances ranging from 1.95–2.11 Å. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six VO4 tetrahedra and faces with two equivalent LiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.14 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Li, one V, and one Fe atom. In the second O site, O is bonded in a trigonal planar geometry to two Li and one V atom. In the third O site, O is bonded in a trigonal planar geometry to one Li, one V, and one Fe atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Li and one V atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two Li and one V atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Li, one V, and one Fe atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Li, one V, and one Fe atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one V and two Fe atoms. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Li, one V, and one Fe atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Li, one V, and one Fe atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Li, one V, and one Fe atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to one Li, one V, and one Fe atom. In the thirteenth O site, O is bonded in a 3-coordinate geometry to one Li, one V, and one Fe atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to one Li, one V, and one Fe atom. In the fifteenth O site, O is bonded in a 3-coordinate geometry to one Li, one V, and one Fe atom. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one V, and one Fe atom. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one V, and one Fe atom. In the eighteenth O site, O is bonded in a distorted trigonal planar geometry to one V and two Fe atoms. In the nineteenth O site, O is bonded in a 3-coordinate geometry to one Li, one V, and one Fe atom. In the twentieth O site, O is bonded in a distorted trigonal planar geometry to two Li and one V atom. In the twenty-first O site, O is bonded in a 3-coordinate geometry to two Li and one V atom. In the twenty-second O site, O is bonded in a trigonal planar geometry to one Li, one V, and one Fe atom. In the twenty-third O site, O is bonded in a trigonal planar geometry to two Li and one V atom. In the twenty-fourth O site, O is bonded in a trigonal planar geometry to one Li, one V, and one Fe atom. In the twenty-fifth O site, O is bonded in a trigonal planar geometry to one

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMn2(BO3)2 by Materials Project

LiMn2(BO3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first 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 1.87–2.16 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 1.91–2.08 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.09 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 1.92–2.06 Å. There are eight inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ 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 1.94–2.08 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.05–2.17 Å. In the third Mn+2.50+ site, Mn+2.50+ 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 2.10–2.25 Å. In the fourth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.95–2.11 Å. In the fifth Mn+2.50+ site, Mn+2.50+ 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 2.04–2.28 Å. In the sixth Mn+2.50+ site, Mn+2.50+ 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 1.98–2.08 Å. In the seventh Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.96–2.22 Å. In the eighth Mn+2.50+ site, Mn+2.50+ 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 2.04–2.26 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 1.37–1.41 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 1.34–1.44 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 1.35–1.41 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 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 1.35–1.41 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 1.37–1.41 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 1.37–1.42 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 1.34–1.43 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+2.50+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the sixth O2- site, O2- is bonded to one Li1+, two Mn+2.50+, and one B3+ atom to form distorted edge-sharing OLiMn2B tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.50+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.50+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.50+ and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.50+ and one B3+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded to one Li1+, two Mn+2.50+, and one B3+ atom to form distorted edge-sharing OLiMn2B tetrahedra. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.50+ and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3B11O18 by Materials Project

Li3B11O18 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three 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 1.96–2.22 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with three BO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.04–2.58 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 2.00–2.38 Å. There are eleven inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 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 is two shorter (1.37 Å) and one longer (1.41 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 1.35–1.41 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 1.35–1.41 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 1.36–1.40 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the ninth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one LiO5 trigonal bipyramid. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the tenth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one LiO5 trigonal bipyramid. There is two shorter (1.47 Å) and two longer (1.48 Å) B–O bond length. In the eleventh B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one LiO5 trigonal bipyramid. There are a spread of B–O bond distances ranging from 1.47–1.49 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two B3+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two B3+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and two B3+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFe4(BO3)4 by Materials Project

LiFe4(BO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted 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 1.98–2.14 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 1.97–2.74 Å. There are eight inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.90–2.14 Å. In the second Fe+2.75+ site, Fe+2.75+ 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 1.88–2.09 Å. In the third Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.85–2.08 Å. In the fourth Fe+2.75+ site, Fe+2.75+ 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 1.95–2.27 Å. In the fifth Fe+2.75+ site, Fe+2.75+ 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 1.98–2.25 Å. In the sixth Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.85–2.07 Å. In the seventh Fe+2.75+ site, Fe+2.75+ 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 1.91–2.10 Å. In the eighth Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.91–2.09 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 1.35–1.41 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 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 1.36–1.40 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 1.37–1.40 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.40 Å) B–O bond length. In the 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 1.33–1.42 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.75+, and one B3+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.75+ and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.75+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.75+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.75+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.75+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.75+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.75+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.75+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.75+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Fe+2.75+ and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.75+ and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.75+ and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.75+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.75+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.75+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe+2.75+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.75+ and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.75+ and one B3+ atom. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.75+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.75+ and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.75+ and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.75+ 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 Fe+2.75+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Mg3(MoO4)4 by Materials Project

Na2Mg3(MoO4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.89 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two MgO6 octahedra, corners with six MoO4 tetrahedra, and corners with two NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 60–66°. There are a spread of Na–O bond distances ranging from 2.35–2.91 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–3.00 Å. In the fourth Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 trigonal bipyramids that share corners with five MoO4 tetrahedra and edges with two MgO6 octahedra. There are a spread of Na–O bond distances ranging from 2.24–2.42 Å. In the fifth Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 trigonal bipyramids that share a cornercorner with one NaO6 octahedra, corners with five MoO4 tetrahedra, and edges with two MgO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Na–O bond distances ranging from 2.23–2.38 Å. In the sixth Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 trigonal bipyramids that share a cornercorner with one NaO6 octahedra, corners with five MoO4 tetrahedra, and edges with two MgO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Na–O bond distances ranging from 2.26–2.39 Å. There are nine inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.01–2.22 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with six MoO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one NaO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 66°. There are a spread of Mg–O bond distances ranging from 2.04–2.19 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.04–2.17 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with six MoO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 60°. There are a spread of Mg–O bond distances ranging from 1.99–2.24 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one MgO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.07–2.21 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.07–2.21 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.09–2.18 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.06–2.19 Å. In the ninth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with five MoO4 tetrahedra and edges with two MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.10 Å. There are twelve inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five MgO6 octahedra and a cornercorner with one NaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 39–57°. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with five MgO6 octahedra, and a cornercorner with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 35–59°. There are a spread of Mo–O bond distances ranging from 1.74–1.84 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five MgO6 octahedra and a cornercorner with one NaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–59°. There are a spread of Mo–O bond distances ranging from 1.74–1.85 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with five MgO6 octahedra, and a cornercorner with one NaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 36–58°. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. In the fifth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four MgO6 octahedra, a cornercorner with one NaO5 trigonal bipyramid, and a cornercorner with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 16–63°. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. In the sixth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with four MgO6 octahedra, a cornercorner with one NaO5 trigonal bipyramid, and a cornercorner with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 17–64°. There are a spread of Mo–O bond distances ranging from 1.77–1.83 Å. In the seventh Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four MgO6 octahedra and corners with two NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 17–59°. There are a spread of Mo–O bond distances ranging from 1.78–1.81 Å. In the eighth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with four MgO6 octahedra, and corners with two NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 21–61°. There are a spread of Mo–O bond distances ranging from 1.78–1.81 Å. In the ninth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three MgO6 octahedra and corners with two NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 19–43°. There are a spread of Mo–O bond distances ranging from 1.79–1.81 Å. In the tenth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with three MgO6 octahedra, a cornercorner with one NaO5 trigonal bipyramid, and a cornercorner with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 18–68°. There are a spread of Mo–O bond distances ranging from 1.77–1.87 Å. In the eleventh Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three MgO6 octahedra, a cornercorner with one NaO5 trigonal bipyramid, and a cornercorner with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 12–43°. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. In the twelfth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with three MgO6 octahedra, and corners with two NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 17–69°. There are a spread of Mo–O bond distances ranging from 1.78–1.82 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Na1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mg2+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mg2+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mg2+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mg2+, and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mg2+, and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a linear geometry to one Mg2+ and one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a linear geometry to one Mg2+ and one Mo6+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Mo6+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one Mo6+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one Mo6+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one Mo6+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Mo6+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Mo6+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Mo6+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Mo6+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Mo6+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Mo6+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Mo6+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Mo6+ atom. In the twenty-ninth O2- site, O2- is bonded in a linear geometry to one Mg2+ and one Mo6+ atom. In the thirtieth O2- site, O2- is bonded in a linear geometry to one Mg2+ and one Mo6+ atom. In the thirty-first O2- site, O2- is bonded in a linear geometry to one Mg2+ and one Mo6+ atom. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry t

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y16Se16F15 by Materials Project

Y16Se16F15 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are sixteen inequivalent Y sites. In the first Y site, Y is bonded to four Se and three F atoms to form a mixture of distorted edge and corner-sharing YSe4F3 pentagonal bipyramids. There are a spread of Y–Se bond distances ranging from 2.85–2.94 Å. There are two shorter (2.32 Å) and one longer (2.37 Å) Y–F bond lengths. In the second Y site, Y is bonded to four Se and three F atoms to form a mixture of distorted edge and corner-sharing YSe4F3 pentagonal bipyramids. There are two shorter (2.86 Å) and two longer (2.95 Å) Y–Se bond lengths. There are two shorter (2.31 Å) and one longer (2.36 Å) Y–F bond lengths. In the third Y site, Y is bonded to four Se and three F atoms to form distorted YSe4F3 pentagonal bipyramids that share corners with two equivalent YSe2F5 hexagonal pyramids, corners with four YSe4F3 pentagonal bipyramids, edges with two equivalent YSe6 octahedra, and edges with four YSe4F3 pentagonal bipyramids. There are a spread of Y–Se bond distances ranging from 2.85–2.94 Å. There are two shorter (2.30 Å) and one longer (2.36 Å) Y–F bond lengths. In the fourth Y site, Y is bonded to four Se and three F atoms to form distorted YSe4F3 pentagonal bipyramids that share corners with two equivalent YSe2F4 octahedra, corners with four YSe4F3 pentagonal bipyramids, edges with two equivalent YSe6 octahedra, and edges with four YSe4F3 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of Y–Se bond distances ranging from 2.85–2.94 Å. There are two shorter (2.31 Å) and one longer (2.36 Å) Y–F bond lengths. In the fifth Y site, Y is bonded to two Se and four F atoms to form distorted YSe2F4 octahedra that share corners with two equivalent YSe2F5 hexagonal pyramids, corners with six YSe2F4 octahedra, corners with two equivalent YSe4F3 pentagonal bipyramids, and edges with two equivalent YSe4F3 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–59°. Both Y–Se bond lengths are 2.85 Å. There are a spread of Y–F bond distances ranging from 2.24–2.42 Å. In the sixth Y site, Y is bonded to two Se and five F atoms to form distorted YSe2F5 hexagonal pyramids that share corners with six YSe6 octahedra, corners with two equivalent YSe4F3 pentagonal bipyramids, edges with two equivalent YSe2F5 hexagonal pyramids, and edges with two equivalent YSe4F3 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 55–61°. There are one shorter (2.82 Å) and one longer (2.87 Å) Y–Se bond lengths. There are a spread of Y–F bond distances ranging from 2.36–2.50 Å. In the seventh Y site, Y is bonded to four Se and three F atoms to form a mixture of distorted edge and corner-sharing YSe4F3 pentagonal bipyramids. There are a spread of Y–Se bond distances ranging from 2.86–2.94 Å. There are two shorter (2.30 Å) and one longer (2.36 Å) Y–F bond lengths. In the eighth Y site, Y is bonded to four Se and three F atoms to form a mixture of distorted edge and corner-sharing YSe4F3 pentagonal bipyramids. There are a spread of Y–Se bond distances ranging from 2.85–2.94 Å. There are two shorter (2.31 Å) and one longer (2.37 Å) Y–F bond lengths. In the ninth Y site, Y is bonded to four Se and three F atoms to form a mixture of distorted edge and corner-sharing YSe4F3 pentagonal bipyramids. There are a spread of Y–Se bond distances ranging from 2.85–2.94 Å. There are two shorter (2.31 Å) and one longer (2.37 Å) Y–F bond lengths. In the tenth Y site, Y is bonded to four Se and three F atoms to form a mixture of distorted edge and corner-sharing YSe4F3 pentagonal bipyramids. There are a spread of Y–Se bond distances ranging from 2.84–2.93 Å. There are two shorter (2.31 Å) and one longer (2.37 Å) Y–F bond lengths. In the eleventh Y site, Y is bonded to four Se and three F atoms to form distorted YSe4F3 pentagonal bipyramids that share corners with two equivalent YSe6 octahedra, corners with four YSe4F3 pentagonal bipyramids, edges with two equivalent YSe2F5 hexagonal pyramids, and edges with four YSe4F3 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of Y–Se bond distances ranging from 2.85–2.97 Å. There are two shorter (2.29 Å) and one longer (2.33 Å) Y–F bond lengths. In the twelfth Y site, Y is bonded to four Se and three F atoms to form distorted YSe4F3 pentagonal bipyramids that share corners with two equivalent YSe6 octahedra, corners with four YSe4F3 pentagonal bipyramids, edges with two equivalent YSe2F4 octahedra, and edges with four YSe4F3 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of Y–Se bond distances ranging from 2.84–2.96 Å. There are two shorter (2.30 Å) and one longer (2.39 Å) Y–F bond lengths. In the thirteenth Y site, Y is bonded to six Se atoms to form YSe6 octahedra that share corners with two equivalent YSe2F5 hexagonal pyramids, corners with two equivalent YSe2F4 octahedra, corners with two equivalent YSe4F3 pentagonal bipyramids, edges with four YSe6 octahedra, and edges with two equivalent YSe4F3 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Y–Se bond distances ranging from 2.85–2.88 Å. In the fourteenth Y site, Y is bonded to six Se atoms to form YSe6 octahedra that share corners with two equivalent YSe2F5 hexagonal pyramids, corners with two equivalent YSe2F4 octahedra, corners with two equivalent YSe4F3 pentagonal bipyramids, edges with four YSe6 octahedra, and edges with two equivalent YSe4F3 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of Y–Se bond distances ranging from 2.85–2.92 Å. In the fifteenth Y site, Y is bonded to four Se and three F atoms to form a mixture of distorted edge and corner-sharing YSe4F3 pentagonal bipyramids. There are a spread of Y–Se bond distances ranging from 2.86–2.94 Å. There are two shorter (2.31 Å) and one longer (2.37 Å) Y–F bond lengths. In the sixteenth Y site, Y is bonded to four Se and three F atoms to form a mixture of distorted edge and corner-sharing YSe4F3 pentagonal bipyramids. There are two shorter (2.87 Å) and two longer (2.94 Å) Y–Se bond lengths. There are two shorter (2.31 Å) and one longer (2.37 Å) Y–F bond lengths. There are sixteen inequivalent Se sites. In the first Se site, Se is bonded in a rectangular see-saw-like geometry to four Y atoms. In the second Se site, Se is bonded in a rectangular see-saw-like geometry to four Y atoms. In the third Se site, Se is bonded in a rectangular see-saw-like geometry to four Y atoms. In the fourth Se site, Se is bonded in a rectangular see-saw-like geometry to four Y atoms. In the fifth Se site, Se is bonded in a rectangular see-saw-like geometry to four Y atoms. In the sixth Se site, Se is bonded in a rectangular see-saw-like geometry to four Y atoms. In the seventh Se site, Se is bonded in a rectangular see-saw-like geometry to four Y atoms. In the eighth Se site, Se is bonded in a rectangular see-saw-like geometry to four Y atoms. In the ninth Se site, Se is bonded in a rectangular see-saw-like geometry to four Y atoms. In the tenth Se site, Se is bonded in a rectangular see-saw-like geometry to four Y atoms. In the eleventh Se site, Se is bonded in a rectangular see-saw-like geometry to four Y atoms. In the twelfth Se site, Se is bonded in a rectangular see-saw-like geometry to four Y atoms. In the thirteenth Se site, Se is bonded in a rectangular see-saw-like geometry to four Y atoms. In the fourteenth Se site, Se is bonded in a rectangular see-saw-like geometry to four Y atoms. In the fifteenth Se site, Se is bonded in a rectangular see-saw-like geometry to four Y atoms. In the sixteenth Se site, Se is bonded in a rectangular see-saw-like geometry to four Y atoms. There are fifteen inequivalent F sites. In the first F site, F is bonded in a trigonal planar geometry to three Y atoms. In the second F site, F is bonded in a trigonal planar geometry to three Y atoms. In the third F site, F is bonded in a trigonal planar geometry to three Y atoms. In the fourth F site, F is bonded in a trigonal planar geometry to three Y atoms. In the fifth F site, F is bonded in a trigonal planar geometry to three Y atoms. In the sixth F site, F is bonded in a trigonal planar geometry to three Y atoms. In the seventh F site, F is bonded in a trigonal planar geometry to three Y atoms. In the eighth F site, F is bonded in a trigonal planar geometry to three Y atoms. In the ninth F site, F is bonded in a trigonal planar geometry to three Y atoms. In the tenth F site, F is bonded in a trigonal planar geometry to three Y atoms. In the eleventh F site, F is bonded in a trigonal planar geometry to three Y atoms. In the twelfth F site, F is bonded in a trigonal planar geometry to three Y atoms. In the thirteenth F site, F is bonded in a trigonal planar geometry to three Y atoms. In the fourteenth F site, F is bonded in a trigonal planar geometry to three Y atoms. In the fifteenth F site, F is bonded in a trigonal planar geometry to three Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg12Fe4C2O47 by Materials Project

Mg12Fe4C2O35(O2)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of six hydrogen peroxide molecules and one Mg12Fe4C2O35 framework. In the Mg12Fe4C2O35 framework, there are twelve inequivalent Mg sites. In the first Mg site, Mg is bonded in a 3-coordinate geometry to five O atoms. There are a spread of Mg–O bond distances ranging from 1.86–2.59 Å. In the second Mg site, Mg is bonded in a trigonal planar geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 1.86–2.77 Å. In the third Mg site, Mg is bonded to four O atoms to form distorted MgO4 tetrahedra that share an edgeedge with one FeO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.88–2.15 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mg–O bond distances ranging from 1.89–2.54 Å. In the fifth Mg site, Mg is bonded in a trigonal planar geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 1.87–2.77 Å. In the sixth Mg site, Mg is bonded in a 3-coordinate geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 1.85–2.69 Å. In the seventh Mg site, Mg is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.03–2.71 Å. In the eighth Mg site, Mg is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.01–2.73 Å. In the ninth Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.00–2.67 Å. In the tenth Mg site, Mg is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 1.90–2.09 Å. In the eleventh Mg site, Mg is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 1.91–2.11 Å. In the twelfth Mg site, Mg is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mg–O bond distances ranging from 1.91–2.52 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share an edgeedge with one MgO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.85–2.10 Å. In the second Fe site, Fe is bonded in a distorted trigonal pyramidal geometry to four O atoms. There is two shorter (1.82 Å) and two longer (1.86 Å) Fe–O bond length. In the third Fe site, Fe is bonded in a see-saw-like geometry to four O atoms. There are a spread of Fe–O bond distances ranging from 1.81–1.86 Å. In the fourth Fe site, Fe is bonded in a see-saw-like geometry to four O atoms. There are a spread of Fe–O bond distances ranging from 1.81–1.87 Å. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.21 Å) and two longer (1.37 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.24–1.35 Å. There are thirty-five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Mg and one Fe atom. In the second O site, O is bonded in a trigonal planar geometry to two Mg and one Fe atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two Mg and one Fe atom. In the fourth O site, O is bonded in a trigonal planar geometry to two Mg and one Fe atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two Mg and one Fe atom. In the sixth O site, O is bonded in a trigonal planar geometry to two Mg and one Fe atom. In the seventh O site, O is bonded in a distorted T-shaped geometry to two Mg and one Fe atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two Mg and one Fe atom. In the ninth O site, O is bonded in a distorted T-shaped geometry to two Mg and one Fe atom. In the tenth O site, O is bonded in a distorted T-shaped geometry to two Mg and one Fe atom. In the eleventh O site, O is bonded in a distorted T-shaped geometry to two Mg and one Fe atom. In the twelfth O site, O is bonded in a distorted T-shaped geometry to two Mg and one Fe atom. In the thirteenth O site, O is bonded in a trigonal planar geometry to two Mg and one Fe atom. In the fourteenth O site, O is bonded to two Mg, one Fe, and one O atom to form distorted corner-sharing OMg2FeO tetrahedra. The O–O bond length is 1.52 Å. In the fifteenth O site, O is bonded to two Mg, one Fe, and one O atom to form distorted corner-sharing OMg2FeO tetrahedra. The O–O bond length is 1.51 Å. In the sixteenth O site, O is bonded in a trigonal non-coplanar geometry to two Mg and one Fe atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to one Mg, one Fe, and one O atom. The O–O bond length is 1.48 Å. In the eighteenth O site, O is bonded in a distorted single-bond geometry to one Mg, one Fe, and one O atom. The O–O bond length is 1.48 Å. In the nineteenth O site, O is bonded in a trigonal planar geometry to three Mg atoms. In the twentieth O site, O is bonded in a trigonal planar geometry to three Mg atoms. In the twenty-first O site, O is bonded in a trigonal planar geometry to three Mg atoms. In the twenty-second O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.23 Å. In the twenty-third O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one O atom. The O–O bond length is 1.24 Å. In the twenty-fourth O site, O is bonded in a 1-coordinate geometry to three Mg and one O atom. The O–O bond length is 1.24 Å. In the twenty-fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Mg atoms. In the twenty-sixth O site, O is bonded in a distorted T-shaped geometry to three Mg atoms. In the twenty-seventh O site, O is bonded in a single-bond geometry to one C atom. In the twenty-eighth O site, O is bonded in a single-bond geometry to one C and one O atom. In the twenty-ninth O site, O is bonded in a distorted single-bond geometry to one C and one O atom. In the thirtieth O site, O is bonded in a distorted single-bond geometry to one Mg and one C atom. In the thirty-first O site, O is bonded in a distorted single-bond geometry to one C and one O atom. In the thirty-second O site, O is bonded in a distorted single-bond geometry to one C and one O atom. In the thirty-third O site, O is bonded in a single-bond geometry to one O atom. In the thirty-fourth O site, O is bonded in a single-bond geometry to one O atom. In the thirty-fifth O site, O is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMn2(BO3)2 by Materials Project

LiMn2(BO3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four 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 1.92–2.07 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 1.91–2.08 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 1.92–2.08 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 1.89–2.15 Å. There are eight inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ 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 2.07–2.24 Å. In the second Mn+2.50+ site, Mn+2.50+ 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 1.94–2.08 Å. In the third Mn+2.50+ site, Mn+2.50+ 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 1.96–2.14 Å. In the fourth Mn+2.50+ site, Mn+2.50+ 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 1.94–2.14 Å. In the fifth Mn+2.50+ site, Mn+2.50+ 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 2.05–2.23 Å. In the sixth Mn+2.50+ site, Mn+2.50+ 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 2.06–2.27 Å. In the seventh Mn+2.50+ site, Mn+2.50+ 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 2.05–2.13 Å. In the eighth Mn+2.50+ site, Mn+2.50+ 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 2.02–2.17 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 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 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 1.37–1.41 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.41 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 1.34–1.42 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 1.36–1.42 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.50+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.50+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.50+ and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.50+ and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga3NO3 by Materials Project

Ga3NO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to one N3- and three O2- atoms to form corner-sharing GaNO3 tetrahedra. The Ga–N bond length is 1.83 Å. There are a spread of Ga–O bond distances ranging from 1.86–1.92 Å. In the second Ga3+ site, Ga3+ is bonded to two N3- and two O2- atoms to form corner-sharing GaN2O2 tetrahedra. Both Ga–N bond lengths are 1.87 Å. There is one shorter (1.92 Å) and one longer (1.95 Å) Ga–O bond length. In the third Ga3+ site, Ga3+ is bonded to one N3- and three O2- atoms to form corner-sharing GaNO3 tetrahedra. The Ga–N bond length is 1.87 Å. There is one shorter (1.89 Å) and two longer (1.94 Å) Ga–O bond length. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.90 Å. In the fifth Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.91 Å. In the sixth Ga3+ site, Ga3+ is bonded to one N3- and three O2- atoms to form corner-sharing GaNO3 tetrahedra. The Ga–N bond length is 1.83 Å. There are a spread of Ga–O bond distances ranging from 1.86–1.97 Å. In the seventh Ga3+ site, Ga3+ is bonded to one N3- and three O2- atoms to form corner-sharing GaNO3 tetrahedra. The Ga–N bond length is 1.84 Å. There is one shorter (1.89 Å) and two longer (1.92 Å) Ga–O bond length. In the eighth Ga3+ site, Ga3+ is bonded to one N3- and three O2- atoms to form corner-sharing GaNO3 tetrahedra. The Ga–N bond length is 1.83 Å. There are a spread of Ga–O bond distances ranging from 1.88–1.93 Å. In the ninth Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.87–1.91 Å. In the tenth Ga3+ site, Ga3+ is bonded to two N3- and two O2- atoms to form corner-sharing GaN2O2 tetrahedra. There is one shorter (1.84 Å) and one longer (1.86 Å) Ga–N bond length. There is one shorter (1.92 Å) and one longer (1.96 Å) Ga–O bond length. In the eleventh Ga3+ site, Ga3+ is bonded to one N3- and three O2- atoms to form corner-sharing GaNO3 tetrahedra. The Ga–N bond length is 1.85 Å. There is two shorter (1.90 Å) and one longer (1.93 Å) Ga–O bond length. In the twelfth Ga3+ site, Ga3+ is bonded to two N3- and two O2- atoms to form corner-sharing GaN2O2 tetrahedra. There is one shorter (1.85 Å) and one longer (1.87 Å) Ga–N bond length. There is one shorter (1.94 Å) and one longer (1.98 Å) Ga–O bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to three Ga3+ atoms. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Co9(MoO4)12 by Materials Project

Na4Co9(MoO4)12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share a cornercorner with one CoO6 octahedra, corners with six MoO4 tetrahedra, and edges with two equivalent NaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 67°. There are a spread of Na–O bond distances ranging from 2.29–2.51 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share a cornercorner with one CoO6 octahedra, corners with six MoO4 tetrahedra, and edges with two equivalent NaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 69°. There are a spread of Na–O bond distances ranging from 2.28–2.51 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with two CoO6 octahedra, corners with six MoO4 tetrahedra, and edges with two equivalent NaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 63–68°. There are a spread of Na–O bond distances ranging from 2.36–2.41 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with two CoO6 octahedra, corners with six MoO4 tetrahedra, and edges with two equivalent NaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 62–68°. There are a spread of Na–O bond distances ranging from 2.35–2.43 Å. There are twelve inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three CoO6 octahedra and corners with three NaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 28–53°. There are a spread of Mo–O bond distances ranging from 1.74–1.86 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three CoO6 octahedra and corners with three NaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 28–53°. There are a spread of Mo–O bond distances ranging from 1.74–1.86 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four CoO6 octahedra and corners with three NaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 19–63°. There are a spread of Mo–O bond distances ranging from 1.76–1.87 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four CoO6 octahedra and corners with three NaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 45–63°. There are a spread of Mo–O bond distances ranging from 1.76–1.85 Å. In the fifth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three CoO6 octahedra and corners with three NaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 18–56°. There are a spread of Mo–O bond distances ranging from 1.76–1.89 Å. In the sixth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three CoO6 octahedra and corners with three NaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 37–55°. There are a spread of Mo–O bond distances ranging from 1.75–1.91 Å. In the seventh Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five CoO6 octahedra and corners with three NaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 28–60°. There are a spread of Mo–O bond distances ranging from 1.75–1.83 Å. In the eighth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five CoO6 octahedra and corners with three NaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 29–59°. There are a spread of Mo–O bond distances ranging from 1.75–1.83 Å. In the ninth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 40–63°. There are a spread of Mo–O bond distances ranging from 1.77–1.85 Å. In the tenth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 14–62°. There are a spread of Mo–O bond distances ranging from 1.77–1.85 Å. In the eleventh Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with seven CoO6 octahedra. The corner-sharing octahedra tilt angles range from 25–65°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. In the twelfth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with seven CoO6 octahedra. The corner-sharing octahedra tilt angles range from 26–64°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. There are nine inequivalent Co+2.22+ sites. In the first Co+2.22+ site, Co+2.22+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.06–2.15 Å. In the second Co+2.22+ site, Co+2.22+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six MoO4 tetrahedra and faces with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.03–2.18 Å. In the third Co+2.22+ site, Co+2.22+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six MoO4 tetrahedra and faces with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.03–2.19 Å. In the fourth Co+2.22+ site, Co+2.22+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one NaO6 pentagonal pyramid, corners with six MoO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Co–O bond distances ranging from 1.99–2.24 Å. In the fifth Co+2.22+ site, Co+2.22+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one NaO6 pentagonal pyramid, corners with six MoO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Co–O bond distances ranging from 1.99–2.26 Å. In the sixth Co+2.22+ site, Co+2.22+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one NaO6 pentagonal pyramid, and corners with six MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Co–O bond distances ranging from 1.87–2.39 Å. In the seventh Co+2.22+ site, Co+2.22+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one NaO6 pentagonal pyramid, and corners with six MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Co–O bond distances ranging from 1.86–2.37 Å. In the eighth Co+2.22+ site, Co+2.22+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one NaO6 pentagonal pyramid, corners with six MoO4 tetrahedra, and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.00–2.19 Å. In the ninth Co+2.22+ site, Co+2.22+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one NaO6 pentagonal pyramid, corners with six MoO4 tetrahedra, and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.02–2.29 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one Co+2.22+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one Co+2.22+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co+2.22+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co+2.22+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Co+2.22+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Co+2.22+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co+2.22+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co+2.22+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co+2.22+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co+2.22+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Co+2.22+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Co+2.22+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co+2.22+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Co+2.22+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one Co+2.22+ atom. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one Co+2.22+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one Mo6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one Mo6+ atom. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Mo6+, and one Co+2.22+ atom. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Mo6+, and one Co+2.22+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Mo6+, and one Co+2.22+ atom. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Mo6+, and one Co+2.22+ atom. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Mo6+, and one Co+2.22+ atom. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Mo6+, and one Co+2.22+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Mo6+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Mo6+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Mo6+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Mo6+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Mo6+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Mo6+ atom. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Mo6+ atom. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Mo6+ atom. In the thirty-third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one Co+2.22+ atom. In the thirty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one Co+2.22+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co+2.22+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co+2.22+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Co+2.22+ a

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdCO4 by Materials Project

GdCO4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are nine inequivalent Gd sites. In the first Gd site, Gd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Gd–O bond distances ranging from 2.37–2.61 Å. In the second Gd site, Gd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Gd–O bond distances ranging from 2.38–2.61 Å. In the third Gd site, Gd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Gd–O bond distances ranging from 2.38–2.61 Å. In the fourth Gd site, Gd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Gd–O bond distances ranging from 2.38–2.60 Å. In the fifth Gd site, Gd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Gd–O bond distances ranging from 2.38–2.60 Å. In the sixth Gd site, Gd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Gd–O bond distances ranging from 2.38–2.59 Å. In the seventh Gd site, Gd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Gd–O bond distances ranging from 2.36–2.57 Å. In the eighth Gd site, Gd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Gd–O bond distances ranging from 2.35–2.57 Å. In the ninth Gd site, Gd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Gd–O bond distances ranging from 2.35–2.57 Å. There are twelve inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the fourth C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the fifth C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the sixth C site, C is bonded in a trigonal planar geometry to three O atoms. All C–O bond lengths are 1.29 Å. In the seventh C site, C is bonded in a trigonal planar geometry to three O atoms. All C–O bond lengths are 1.29 Å. In the eighth C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the ninth C site, C is bonded in a trigonal planar geometry to three O atoms. All C–O bond lengths are 1.30 Å. In the tenth C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the eleventh C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the twelfth C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. There are forty-five inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Gd and one C atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Gd and one C atom. The O–C bond length is 1.30 Å. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Gd and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two Gd and one C atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two Gd and one C atom. The O–C bond length is 1.29 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to two Gd and one C atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two equivalent Gd and one C atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two equivalent Gd and one C atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two equivalent Gd and one C atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two Gd and one C atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to two Gd and one C atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two Gd and one C atom. In the thirteenth O site, O is bonded in a single-bond geometry to two equivalent Gd and one C atom. In the fourteenth O site, O is bonded in a single-bond geometry to two equivalent Gd and one C atom. In the fifteenth O site, O is bonded in a single-bond geometry to two equivalent Gd and one C atom. The O–C bond length is 1.30 Å. In the sixteenth O site, O is bonded in a distorted single-bond geometry to two Gd and one C atom. In the seventeenth O site, O is bonded in a distorted single-bond geometry to two Gd and one C atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to two Gd and one C atom. The O–C bond length is 1.29 Å. In the nineteenth O site, O is bonded in a distorted single-bond geometry to two equivalent Gd and one C atom. The O–C bond length is 1.29 Å. In the twentieth O site, O is bonded in a distorted single-bond geometry to two equivalent Gd and one C atom. The O–C bond length is 1.29 Å. In the twenty-first O site, O is bonded in a distorted single-bond geometry to two equivalent Gd and one C atom. In the twenty-second O site, O is bonded in a distorted single-bond geometry to two Gd and one C atom. In the twenty-third O site, O is bonded in a distorted single-bond geometry to two Gd and one C atom. The O–C bond length is 1.30 Å. In the twenty-fourth O site, O is bonded in a distorted single-bond geometry to two Gd and one C atom. The O–C bond length is 1.30 Å. In the twenty-fifth O site, O is bonded in a distorted single-bond geometry to two equivalent Gd and one C atom. In the twenty-sixth O site, O is bonded in a distorted single-bond geometry to two equivalent Gd and one C atom. The O–C bond length is 1.30 Å. In the twenty-seventh O site, O is bonded in a distorted single-bond geometry to two equivalent Gd and one C atom. In the twenty-eighth O site, O is bonded in a distorted single-bond geometry to two Gd and one C atom. In the twenty-ninth O site, O is bonded in a distorted single-bond geometry to two Gd and one C atom. In the thirtieth O site, O is bonded in a distorted single-bond geometry to two Gd and one C atom. The O–C bond length is 1.30 Å. In the thirty-first O site, O is bonded in a single-bond geometry to two equivalent Gd and one C atom. In the thirty-second O site, O is bonded in a single-bond geometry to two equivalent Gd and one C atom. The O–C bond length is 1.30 Å. In the thirty-third O site, O is bonded in a single-bond geometry to two equivalent Gd and one C atom. In the thirty-fourth O site, O is bonded in a distorted single-bond geometry to two Gd and one C atom. In the thirty-fifth O site, O is bonded in a distorted single-bond geometry to two Gd and one C atom. The O–C bond length is 1.29 Å. In the thirty-sixth O site, O is bonded in a distorted single-bond geometry to two Gd and one C atom. In the thirty-seventh O site, O is bonded in a trigonal planar geometry to three Gd atoms. In the thirty-eighth O site, O is bonded in a trigonal planar geometry to three Gd atoms. In the thirty-ninth O site, O is bonded in a trigonal planar geometry to three Gd atoms. In the fortieth O site, O is bonded in a trigonal non-coplanar geometry to three Gd atoms. In the forty-first O site, O is bonded in a trigonal non-coplanar geometry to three Gd atoms. In the forty-second O site, O is bonded in a trigonal non-coplanar geometry to three Gd atoms. In the forty-third O site, O is bonded in a trigonal non-coplanar geometry to three Gd atoms. In the forty-fourth O site, O is bonded in a trigonal non-coplanar geometry to three Gd atoms. In the forty-fifth O site, O is bonded in a trigonal non-coplanar geometry to three Gd atoms.

36 MATERIALS SCIENCE↗