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DOE OSTI2020

Materials Data on Li4CrS4 by Materials Project

Li4CrS4 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent LiS4 tetrahedra, corners with two equivalent CrS4 tetrahedra, corners with six equivalent LiS4 trigonal pyramids, edges with two equivalent LiS6 octahedra, edges with two equivalent LiS4 tetrahedra, edges with two equivalent CrS4 tetrahedra, and faces with two equivalent LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.55–2.90 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent LiS6 octahedra, corners with two equivalent CrS4 tetrahedra, corners with eight equivalent LiS4 trigonal pyramids, edges with two equivalent LiS6 octahedra, and an edgeedge with one CrS4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are two shorter (2.46 Å) and two longer (2.47 Å) Li–S bond lengths. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share corners with three equivalent LiS6 octahedra, corners with four equivalent LiS4 tetrahedra, corners with four equivalent CrS4 tetrahedra, corners with four equivalent LiS4 trigonal pyramids, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 20–53°. There are a spread of Li–S bond distances ranging from 2.43–2.56 Å. Cr4+ is bonded to four S2- atoms to form CrS4 tetrahedra that share corners with two equivalent LiS6 octahedra, corners with two equivalent LiS4 tetrahedra, corners with eight equivalent LiS4 trigonal pyramids, edges with two equivalent LiS6 octahedra, and an edgeedge with one LiS4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Cr–S bond distances ranging from 2.19–2.21 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Li1+ and one Cr4+ atom to form distorted corner-sharing SLi5Cr pentagonal pyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Cr4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Cr4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3FeS3 by Materials Project

Li3FeS3 is Aluminum carbonitride-like structured and 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 to four S2- atoms to form distorted LiS4 trigonal pyramids that share corners with five equivalent FeS4 tetrahedra, corners with six LiS4 tetrahedra, corners with two equivalent LiS4 trigonal pyramids, and edges with two equivalent LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.36–2.64 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with five LiS4 tetrahedra, a cornercorner with one LiS4 trigonal pyramid, an edgeedge with one LiS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with two equivalent LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.37–2.58 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with three equivalent LiS4 tetrahedra, corners with three equivalent FeS4 tetrahedra, corners with five equivalent LiS4 trigonal pyramids, an edgeedge with one FeS4 tetrahedra, and edges with two LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.37–2.50 Å. Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with seven LiS4 tetrahedra, corners with five equivalent LiS4 trigonal pyramids, an edgeedge with one FeS4 tetrahedra, and edges with two LiS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.20–2.35 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and one Fe3+ atom to form distorted corner-sharing SLi4Fe trigonal bipyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Fe3+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3(FeS2)2 by Materials Project

Li3Fe2S4 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 trigonal bipyramids that share corners with six equivalent FeS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, corners with four equivalent LiS4 trigonal pyramids, edges with two equivalent FeS4 tetrahedra, and edges with two equivalent LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.45–3.01 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share corners with six equivalent FeS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, corners with five equivalent LiS4 trigonal pyramids, an edgeedge with one FeS4 tetrahedra, an edgeedge with one LiS5 trigonal bipyramid, and an edgeedge with one LiS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.46–2.64 Å. Fe+2.50+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with three equivalent LiS5 trigonal bipyramids, corners with six equivalent LiS4 trigonal pyramids, edges with two equivalent FeS4 tetrahedra, an edgeedge with one LiS5 trigonal bipyramid, and an edgeedge with one LiS4 trigonal pyramid. There are a spread of Fe–S bond distances ranging from 2.24–2.29 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Fe+2.50+ atoms. In the second S2- site, S2- is bonded in a distorted pentagonal planar geometry to three Li1+ and two equivalent Fe+2.50+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent Fe+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Fe2S3 by Materials Project

Li2Fe2S3 is Aluminum carbonitride-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with five LiS4 tetrahedra, and an edgeedge with one LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.39–2.47 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with three equivalent LiS4 tetrahedra, corners with five equivalent FeS4 tetrahedra, and edges with two LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.43–2.55 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four S2- atoms to form distorted FeS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with nine LiS4 tetrahedra, and edges with two equivalent FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.30–2.39 Å. In the second Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to four S2- atoms. There are two shorter (2.36 Å) and two longer (2.42 Å) Fe–S bond lengths. In the third Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to four equivalent S2- atoms. There are two shorter (2.36 Å) and two longer (2.40 Å) Fe–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Fe2+ atoms. In the second S2- site, S2- is bonded in a distorted pentagonal planar geometry to three Li1+ and two Fe2+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two Li1+ and three equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4VS4 by Materials Project

Li4VS4 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent LiS4 tetrahedra, corners with two equivalent VS4 tetrahedra, corners with six equivalent LiS4 trigonal pyramids, edges with two equivalent LiS6 octahedra, edges with two equivalent LiS4 tetrahedra, edges with two equivalent VS4 tetrahedra, and faces with two equivalent LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.58–2.89 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent LiS6 octahedra, corners with two equivalent VS4 tetrahedra, corners with eight equivalent LiS4 trigonal pyramids, edges with two equivalent LiS6 octahedra, and an edgeedge with one VS4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. All Li–S bond lengths are 2.46 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share corners with three equivalent LiS6 octahedra, corners with four equivalent LiS4 tetrahedra, corners with four equivalent VS4 tetrahedra, corners with four equivalent LiS4 trigonal pyramids, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 19–52°. There are a spread of Li–S bond distances ranging from 2.43–2.57 Å. V4+ is bonded to four S2- atoms to form VS4 tetrahedra that share corners with two equivalent LiS6 octahedra, corners with two equivalent LiS4 tetrahedra, corners with eight equivalent LiS4 trigonal pyramids, edges with two equivalent LiS6 octahedra, and an edgeedge with one LiS4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of V–S bond distances ranging from 2.22–2.24 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Li1+ and one V4+ atom to form distorted corner-sharing SLi5V pentagonal pyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one V4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one V4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Bi(BO4)2 by Materials Project

Li7Bi(BO4)2 is Aluminum carbonitride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six 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 1.88–2.19 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four BO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.87–2.16 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four BO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.86–2.17 Å. In the fourth 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 1.88–2.13 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four O2- atoms. All Li–O bond lengths are 1.97 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.98 Å) Li–O bond length. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four LiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.61 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four LiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.60 Å. Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. All Bi–O bond lengths are 2.25 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one B3+ atom. In the second O2- site, O2- is bonded to four Li1+ and one B3+ atom to form distorted corner-sharing OLi4B trigonal bipyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one B3+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded to four Li1+ and one B3+ atom to form corner-sharing OLi4B trigonal bipyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one B3+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5BiO4 by Materials Project

Li5BiO4 is Aluminum carbonitride-like structured and crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with six LiO4 tetrahedra, corners with four equivalent BiO4 trigonal pyramids, and edges with five LiO4 tetrahedra. There is two shorter (1.96 Å) and two longer (1.98 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with ten LiO4 tetrahedra, corners with two equivalent BiO4 trigonal pyramids, edges with four LiO4 tetrahedra, and an edgeedge with one BiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.93–2.28 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with ten LiO4 tetrahedra, corners with four equivalent BiO4 trigonal pyramids, and edges with two LiO4 tetrahedra. There are two shorter (2.05 Å) and two longer (2.14 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with eight equivalent LiO4 tetrahedra, corners with four equivalent BiO4 trigonal pyramids, and edges with six LiO4 tetrahedra. There are two shorter (2.03 Å) and two longer (2.04 Å) Li–O bond lengths. In the fifth Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with eight equivalent LiO4 tetrahedra, corners with four equivalent BiO4 trigonal pyramids, and edges with two equivalent LiO4 tetrahedra. All Li–O bond lengths are 2.11 Å. In the sixth Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with four equivalent BiO4 trigonal pyramids and edges with six LiO4 tetrahedra. All Li–O bond lengths are 1.91 Å. Bi3+ is bonded to four O2- atoms to form BiO4 trigonal pyramids that share corners with sixteen LiO4 tetrahedra and edges with two equivalent LiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.23–2.33 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Bi3+ atom to form distorted OLi5Bi octahedra that share corners with two equivalent OLi5Bi octahedra, a cornercorner with one OLi6Bi pentagonal bipyramid, edges with four equivalent OLi5Bi octahedra, and edges with two equivalent OLi6Bi pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–66°. In the second O2- site, O2- is bonded to six Li1+ and one Bi3+ atom to form distorted OLi6Bi pentagonal bipyramids that share corners with two equivalent OLi5Bi octahedra, edges with four equivalent OLi5Bi octahedra, and edges with five equivalent OLi6Bi pentagonal bipyramids. The corner-sharing octahedral tilt angles are 43°. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4ZrO4 by Materials Project

Li4ZrO4 is Aluminum carbonitride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.69 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.33 Å. In the third Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.33 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–2.00 Å. Zr4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zr–O bond distances ranging from 1.98–2.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to five Li1+ and one Zr4+ atom. In the second O2- site, O2- is bonded to three Li1+ and one Zr4+ atom to form distorted OLi3Zr tetrahedra that share corners with six equivalent OLi5Zr octahedra, corners with two equivalent OLi4Zr trigonal bipyramids, and an edgeedge with one OLi3Zr tetrahedra. The corner-sharing octahedra tilt angles range from 51–78°. In the third O2- site, O2- is bonded to four Li1+ and one Zr4+ atom to form OLi4Zr trigonal bipyramids that share a cornercorner with one OLi5Zr octahedra, corners with two equivalent OLi3Zr tetrahedra, corners with two equivalent OLi4Zr trigonal bipyramids, and edges with two equivalent OLi5Zr octahedra. The corner-sharing octahedral tilt angles are 79°. In the fourth O2- site, O2- is bonded to five Li1+ and one Zr4+ atom to form distorted OLi5Zr octahedra that share corners with six equivalent OLi3Zr tetrahedra, a cornercorner with one OLi4Zr trigonal bipyramid, an edgeedge with one OLi5Zr octahedra, and edges with two equivalent OLi4Zr trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Cd2O5 by Materials Project

La2Cd2O5 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.81 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with four equivalent CdO6 octahedra and corners with two equivalent CdO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Cd–O bond distances ranging from 2.30–2.44 Å. In the second Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with two equivalent CdO6 octahedra and corners with two equivalent CdO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Cd–O bond distances ranging from 2.20–2.32 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent La3+ and two Cd2+ atoms to form distorted corner-sharing OLa2Cd2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent La3+ and two equivalent Cd2+ atoms to form corner-sharing OLa2Cd2 tetrahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Fe2O5 by Materials Project

Li4Fe2O5 is Aluminum carbonitride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.04 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.31 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent FeO4 tetrahedra, corners with two equivalent FeO5 trigonal bipyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.14 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.15 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with four equivalent LiO4 tetrahedra, and corners with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.87–1.98 Å. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent FeO4 tetrahedra, and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.90–2.11 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Fe3+ atom. In the second O2- site, O2- is bonded to three Li1+ and two equivalent Fe3+ atoms to form distorted OLi3Fe2 trigonal bipyramids that share a cornercorner with one OLi5Fe octahedra, corners with two equivalent OLi3Fe2 trigonal bipyramids, corners with three equivalent OLiFe3 trigonal pyramids, and an edgeedge with one OLi5Fe octahedra. The corner-sharing octahedral tilt angles are 42°. In the third O2- site, O2- is bonded to five Li1+ and one Fe3+ atom to form distorted OLi5Fe octahedra that share a cornercorner with one OLi3Fe2 trigonal bipyramid, a cornercorner with one OLiFe3 trigonal pyramid, edges with two equivalent OLi5Fe octahedra, an edgeedge with one OLi3Fe2 trigonal bipyramid, and an edgeedge with one OLiFe3 trigonal pyramid. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two equivalent Fe3+ atoms. In the fifth O2- site, O2- is bonded to one Li1+ and three Fe3+ atoms to form distorted OLiFe3 trigonal pyramids that share a cornercorner with one OLi5Fe octahedra, corners with three equivalent OLi3Fe2 trigonal bipyramids, corners with two equivalent OLiFe3 trigonal pyramids, and an edgeedge with one OLi5Fe octahedra. The corner-sharing octahedral tilt angles are 67°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7CrO6 by Materials Project

Li7CrO6 is Aluminum carbonitride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two CrO4 tetrahedra, corners with nine LiO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.88–2.31 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with eleven LiO4 tetrahedra, an edgeedge with one CrO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.11 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two CrO4 tetrahedra, corners with nine LiO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.09 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two CrO4 tetrahedra, corners with eight LiO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.07 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with eleven LiO4 tetrahedra, an edgeedge with one CrO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.16 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CrO4 tetrahedra, corners with seven LiO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.10 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CrO4 tetrahedra, corners with seven LiO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.08 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CrO4 tetrahedra, corners with seven LiO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.09 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CrO4 tetrahedra, corners with seven LiO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.09 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with eleven LiO4 tetrahedra, an edgeedge with one CrO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.16 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two CrO4 tetrahedra, corners with eight LiO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.06 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two CrO4 tetrahedra, corners with nine LiO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.08 Å. In the thirteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with eleven LiO4 tetrahedra, an edgeedge with one CrO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.12 Å. In the fourteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two CrO4 tetrahedra, corners with nine LiO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.88–2.31 Å. There are two inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with twelve LiO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.70–1.76 Å. In the second Cr5+ site, Cr5+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with twelve LiO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.70–1.76 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and one Cr5+ atom to form distorted corner-sharing OLi4Cr trigonal bipyramids. In the second O2- site, O2- is bonded to four Li1+ and one Cr5+ atom to form corner-sharing OLi4Cr trigonal bipyramids. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Cr5+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to six Li1+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to six Li1+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Cr5+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Cr5+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to six Li1+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to six Li1+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Cr5+ atom. In the eleventh O2- site, O2- is bonded to four Li1+ and one Cr5+ atom to form corner-sharing OLi4Cr trigonal bipyramids. In the twelfth O2- site, O2- is bonded to four Li1+ and one Cr5+ atom to form distorted corner-sharing OLi4Cr trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Co2O3 by Materials Project

Na2Co2O3 is Aluminum carbonitride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.67 Å. Co2+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing CoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.96–2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Na1+ and two equivalent Co2+ atoms to form corner-sharing ONa4Co2 octahedra. The corner-sharing octahedral tilt angles are 54°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three equivalent Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9(NiO4)2 by Materials Project

Li9(NiO4)2 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Pca2_1 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 distorted LiO4 trigonal pyramids that share corners with two equivalent NiO4 tetrahedra, corners with three LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, an edgeedge with one NiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.96–2.04 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.12 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 NiO4 tetrahedra, corners with three LiO4 trigonal pyramids, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.95–2.02 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with two equivalent NiO4 tetrahedra, corners with three LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one NiO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.19 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent NiO4 tetrahedra, corners with three LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one NiO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.88–2.14 Å. In the sixth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.09 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO4 tetrahedra, corners with four NiO4 tetrahedra, corners with three LiO4 trigonal pyramids, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. 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 NiO4 tetrahedra, corners with three LiO4 tetrahedra, corners with five LiO4 trigonal pyramids, an edgeedge with one NiO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.07 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent NiO4 tetrahedra, corners with seven LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, an edgeedge with one NiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.93–2.05 Å. There are two inequivalent Ni+3.50+ sites. In the first Ni+3.50+ site, Ni+3.50+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with seven LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and edges with two LiO4 trigonal pyramids. There are a spread of Ni–O bond distances ranging from 1.81–1.86 Å. In the second Ni+3.50+ site, Ni+3.50+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with five LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Ni–O bond distances ranging from 1.79–1.90 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Ni+3.50+ atom to form distorted OLi5Ni octahedra that share corners with three OLi5Ni octahedra, corners with three OLi4Ni trigonal bipyramids, edges with five OLi5Ni octahedra, and an edgeedge with one OLi4Ni trigonal bipyramid. The corner-sharing octahedra tilt angles range from 53–59°. In the second O2- site, O2- is bonded to five Li1+ and one Ni+3.50+ atom to form OLi5Ni octahedra that share corners with three OLi5Ni octahedra, corners with three OLi4Ni trigonal bipyramids, edges with five OLi5Ni octahedra, and an edgeedge with one OLi4Ni trigonal bipyramid. The corner-sharing octahedra tilt angles range from 53–59°. In the third O2- site, O2- is bonded to five Li1+ and one Ni+3.50+ atom to form distorted OLi5Ni octahedra that share corners with three OLi5Ni octahedra, a cornercorner with one OLi4Ni square pyramid, corners with two OLi4Ni trigonal bipyramids, edges with three OLi5Ni octahedra, an edgeedge with one OLi4Ni square pyramid, and edges with two OLi4Ni trigonal bipyramids. The corner-sharing octahedra tilt angles range from 59–60°. In the fourth O2- site, O2- is bonded to four Li1+ and one Ni+3.50+ atom to form distorted OLi4Ni trigonal bipyramids that share corners with five OLi5Ni octahedra, a cornercorner with one OLi4Ni square pyramid, corners with three OLi4Ni trigonal bipyramids, an edgeedge with one OLi5Ni octahedra, an edgeedge with one OLi4Ni square pyramid, and an edgeedge with one OLi4Ni trigonal bipyramid. The corner-sharing octahedra tilt angles range from 51–65°. In the fifth O2- site, O2- is bonded to four Li1+ and one Ni+3.50+ atom to form distorted OLi4Ni square pyramids that share corners with three OLi5Ni octahedra, corners with two OLi4Ni trigonal bipyramids, an edgeedge with one OLi5Ni octahedra, and edges with four OLi4Ni trigonal bipyramids. The corner-sharing octahedra tilt angles range from 45–53°. In the sixth O2- site, O2- is bonded to four Li1+ and one Ni+3.50+ atom to form OLi4Ni trigonal bipyramids that share corners with three OLi5Ni octahedra, a cornercorner with one OLi4Ni square pyramid, corners with three OLi4Ni trigonal bipyramids, an edgeedge with one OLi5Ni octahedra, edges with two equivalent OLi4Ni square pyramids, and an edgeedge with one OLi4Ni trigonal bipyramid. The corner-sharing octahedra tilt angles range from 48–63°. In the seventh O2- site, O2- is bonded to four Li1+ and one Ni+3.50+ atom to form distorted OLi4Ni trigonal bipyramids that share corners with three OLi5Ni octahedra, corners with four OLi4Ni trigonal bipyramids, edges with three OLi5Ni octahedra, and an edgeedge with one OLi4Ni square pyramid. The corner-sharing octahedra tilt angles range from 57–64°. In the eighth O2- site, O2- is bonded to five Li1+ and one Ni+3.50+ atom to form distorted OLi5Ni octahedra that share a cornercorner with one OLi5Ni octahedra, corners with two equivalent OLi4Ni square pyramids, corners with three OLi4Ni trigonal bipyramids, edges with five OLi5Ni octahedra, and an edgeedge with one OLi4Ni trigonal bipyramid. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9(CoO4)2 by Materials Project

Li9(CoO4)2 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Pca2_1 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 two equivalent CoO4 tetrahedra, corners with three LiO4 tetrahedra, corners with five LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, an edgeedge with one CoO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.93–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two CoO4 tetrahedra, corners with six LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.16 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four CoO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 2.00–2.02 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with two equivalent CoO4 tetrahedra, corners with five LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CoO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.19 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent CoO4 tetrahedra, corners with three LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.93–2.19 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.10 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four CoO4 tetrahedra, corners with four LiO4 trigonal pyramids, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.03 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with four LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.08 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent CoO4 tetrahedra, corners with seven LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CoO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.05 Å. There are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with seven LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Co–O bond distances ranging from 1.79–1.85 Å. In the second Co+3.50+ site, Co+3.50+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with seven LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Co–O bond distances ranging from 1.78–1.94 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Co+3.50+ atom to form distorted OLi5Co octahedra that share corners with two equivalent OLi5Co octahedra, corners with three OLi4Co trigonal bipyramids, edges with four OLi5Co octahedra, and an edgeedge with one OLi4Co trigonal bipyramid. The corner-sharing octahedra tilt angles range from 52–56°. In the second O2- site, O2- is bonded to five Li1+ and one Co+3.50+ atom to form OLi5Co octahedra that share corners with two equivalent OLi5Co octahedra, corners with three OLi4Co trigonal bipyramids, edges with four OLi5Co octahedra, and an edgeedge with one OLi4Co trigonal bipyramid. The corner-sharing octahedra tilt angles range from 52–56°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Co+3.50+ atom. In the fourth O2- site, O2- is bonded to four Li1+ and one Co+3.50+ atom to form distorted OLi4Co trigonal bipyramids that share corners with four OLi5Co octahedra, corners with four OLi4Co trigonal bipyramids, and edges with two OLi4Co trigonal bipyramids. The corner-sharing octahedra tilt angles range from 51–60°. In the fifth O2- site, O2- is bonded to four Li1+ and one Co+3.50+ atom to form distorted OLi4Co trigonal bipyramids that share corners with two equivalent OLi5Co octahedra, corners with two OLi4Co trigonal bipyramids, and edges with four OLi4Co trigonal bipyramids. The corner-sharing octahedra tilt angles range from 55–57°. In the sixth O2- site, O2- is bonded to four Li1+ and one Co+3.50+ atom to form OLi4Co trigonal bipyramids that share corners with two equivalent OLi5Co octahedra, corners with four OLi4Co trigonal bipyramids, and edges with three OLi4Co trigonal bipyramids. The corner-sharing octahedra tilt angles range from 49–61°. In the seventh O2- site, O2- is bonded to four Li1+ and one Co+3.50+ atom to form distorted OLi4Co trigonal bipyramids that share corners with three OLi5Co octahedra, corners with four OLi4Co trigonal bipyramids, edges with three OLi5Co octahedra, and an edgeedge with one OLi4Co trigonal bipyramid. The corner-sharing octahedra tilt angles range from 52–66°. In the eighth O2- site, O2- is bonded to five Li1+ and one Co+3.50+ atom to form distorted OLi5Co octahedra that share corners with five OLi4Co trigonal bipyramids, edges with four OLi5Co octahedra, and an edgeedge with one OLi4Co trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3VF5 by Materials Project

Li3VF5 is Aluminum carbonitride-like structured and crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five F1- atoms to form distorted corner-sharing LiF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.95–2.16 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.95–2.65 Å. In the third Li1+ site, Li1+ is bonded to five F1- atoms to form distorted corner-sharing LiF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.95–2.20 Å. V2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of V–F bond distances ranging from 2.05–2.69 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and one V2+ atom to form a mixture of distorted corner and edge-sharing FLi3V tetrahedra. In the second F1- site, F1- is bonded to three Li1+ and one V2+ atom to form a mixture of distorted corner and edge-sharing FLi3V tetrahedra. In the third F1- site, F1- is bonded to three Li1+ and one V2+ atom to form a mixture of distorted corner and edge-sharing FLi3V tetrahedra. In the fourth F1- site, F1- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent V2+ atoms. In the fifth F1- site, F1- is bonded to three Li1+ and one V2+ atom to form a mixture of distorted corner and edge-sharing FLi3V tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na10Mn2O9 by Materials Project

Na10Mn2O9 is Aluminum carbonitride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.19–2.53 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with three equivalent MnO4 tetrahedra, corners with four NaO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.26–2.41 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two MnO4 tetrahedra, corners with eight NaO4 tetrahedra, an edgeedge with one MnO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.34–2.59 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two MnO4 tetrahedra, corners with eight NaO4 tetrahedra, an edgeedge with one MnO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.21–2.55 Å. In the fifth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two MnO4 tetrahedra, corners with eight NaO4 tetrahedra, an edgeedge with one MnO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.34–2.44 Å. In the sixth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.45 Å. In the seventh Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one MnO4 tetrahedra, corners with four NaO4 tetrahedra, and an edgeedge with one MnO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.26–2.35 Å. In the eighth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.78 Å. In the ninth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.53 Å. In the tenth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share a cornercorner with one NaO4 tetrahedra, corners with two MnO4 tetrahedra, an edgeedge with one MnO4 tetrahedra, and edges with four NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.24–2.49 Å. There are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with seven NaO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 1.80–1.84 Å. In the second Mn4+ site, Mn4+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three NaO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, and edges with four NaO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.80–1.89 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to six Na1+ atoms to form a mixture of distorted corner and edge-sharing ONa6 octahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Mn4+ atom. In the third O2- site, O2- is bonded to four Na1+ and one Mn4+ atom to form a mixture of distorted corner and edge-sharing ONa4Mn trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–60°. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Mn4+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Mn4+ atom. In the sixth O2- site, O2- is bonded to four Na1+ and one Mn4+ atom to form distorted corner-sharing ONa4Mn trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Mn4+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Mn4+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Mn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9(FeO4)2 by Materials Project

Li9(FeO4)2 is Aluminum carbonitride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Li sites. In the first Li site, Li is bonded in a distorted trigonal planar geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the second Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with four LiO4 tetrahedra, corners with four FeO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.12 Å. In the third Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two FeO4 tetrahedra, corners with four LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one FeO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.92–2.12 Å. In the fourth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with four LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, an edgeedge with one FeO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.14 Å. In the fifth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with six LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one FeO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.09 Å. In the sixth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with four LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one FeO4 tetrahedra, edges with three LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.91–2.04 Å. In the seventh Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two FeO4 tetrahedra, corners with four LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one FeO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–2.15 Å. In the eighth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four FeO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.13 Å. In the ninth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two FeO4 tetrahedra, corners with six LiO4 tetrahedra, an edgeedge with one FeO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.02 Å. In the tenth Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with four FeO4 tetrahedra, corners with six LiO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.38 Å. In the eleventh Li site, Li is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.92–2.15 Å. In the twelfth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with four LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, an edgeedge with one FeO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.92–1.99 Å. In the thirteenth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with four LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one FeO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.93–2.08 Å. In the fourteenth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with four LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one FeO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.93–2.01 Å. In the fifteenth Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with two FeO4 tetrahedra, corners with ten LiO4 tetrahedra, an edgeedge with one FeO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.14 Å. In the sixteenth Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.90–2.29 Å. In the seventeenth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with four FeO4 tetrahedra, corners with six LiO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.97–2.11 Å. In the eighteenth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with two FeO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one FeO4 tetrahedra, edges with three LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.86–2.15 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with eleven LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.90–1.93 Å. In the second Fe site, Fe is bonded to four O atoms to form distorted FeO4 tetrahedra that share corners with three LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, and edges with three LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.86–1.95 Å. In the third Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with nine LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, and edges with two LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.80–1.93 Å. In the fourth Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with five LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, and edges with three LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.81–1.85 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded to five Li and one Fe atom to form distorted OLi5Fe octahedra that share corners with two OLi4Fe trigonal bipyramids, edges with two equivalent OLi5Fe octahedra, and an edgeedge with one OLi4Fe square pyramid. In the second O site, O is bonded in a 6-coordinate geometry to five Li and one Fe atom. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to three Li and one Fe atom. In the fourth O site, O is bonded in a 6-coordinate geometry to five Li and one Fe atom. In the fifth O site, O is bonded to four Li and one Fe atom to form distorted OLi4Fe square pyramids that share a cornercorner with one OLi5Fe octahedra, corners with two equivalent OLi4Fe square pyramids, corners with three OLi4Fe trigonal bipyramids, and an edgeedge with one OLi5Fe octahedra. The corner-sharing octahedral tilt angles are 47°. In the sixth O site, O is bonded to four Li and one Fe atom to form distorted OLi4Fe square pyramids that share a cornercorner with one OLi5Fe octahedra, corners with two equivalent OLi4Fe square pyramids, corners with two OLi4Fe trigonal bipyramids, and an edgeedge with one OLi4Fe trigonal bipyramid. The corner-sharing octahedral tilt angles are 75°. In the seventh O site, O is bonded in a 6-coordinate geometry to five Li and one Fe atom. In the eighth O site, O is bonded to four Li and one Fe atom to form distorted OLi4Fe trigonal bipyramids that share a cornercorner with one OLi5Fe octahedra and corners with two OLi4Fe trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. In the ninth O site, O is bonded in a 6-coordinate geometry to five Li and one Fe atom. In the tenth O site, O is bonded to five Li and one Fe atom to form distorted OLi5Fe octahedra that share corners with two OLi4Fe square pyramids and edges with two equivalent OLi5Fe octahedra. In the eleventh O site, O is bonded to four Li and one Fe atom to form distorted corner-sharing OLi4Fe trigonal bipyramids. In the twelfth O site, O is bonded to four Li and one Fe atom to form a mixture of distorted edge and corner-sharing OLi4Fe trigonal bipyramids. In the thirteenth O site, O is bonded to four Li and one Fe atom to form OLi4Fe trigonal bipyramids that share a cornercorner with one OLi5Fe octahedra, corners with three OLi4Fe square pyramids, a cornercorner with one OLi4Fe trigonal bipyramid, an edgeedge with one OLi4Fe square pyramid, and an edgeedge with one OLi4Fe trigonal bipyramid. The corner-sharing octahedral tilt angles are 67°. In the fourteenth O site, O is bonded in a 5-coordinate geometry to four Li and one Fe atom. In the fifteenth O site, O is bonded in a 6-coordinate geometry to five Li and one Fe atom. In the sixteenth O site, O is bonded in a 6-coordinate geometry to five Li and one Fe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm(FeO2)2 by Materials Project

Sm(FeO2)2 is Aluminum carbonitride-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Sm3+ is bonded to six O2- atoms to form distorted SmO6 octahedra that share corners with six FeO5 trigonal bipyramids and edges with six equivalent SmO6 octahedra. There are three shorter (2.33 Å) and three longer (2.36 Å) Sm–O bond lengths. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three equivalent SmO6 octahedra, corners with six equivalent FeO5 trigonal bipyramids, and edges with three equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 62–65°. There are a spread of Fe–O bond distances ranging from 2.04–2.26 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three equivalent SmO6 octahedra, corners with six equivalent FeO5 trigonal bipyramids, and edges with three equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 61–63°. There are a spread of Fe–O bond distances ranging from 1.93–2.12 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Fe+2.50+ atoms to form OFe4 trigonal pyramids that share corners with four OSm3Fe tetrahedra, corners with six equivalent OFe4 trigonal pyramids, and edges with three equivalent OFe4 trigonal pyramids. In the second O2- site, O2- is bonded to three equivalent Sm3+ and one Fe+2.50+ atom to form OSm3Fe tetrahedra that share corners with nine OSm3Fe tetrahedra, corners with four OFe4 trigonal pyramids, and edges with three equivalent OSm3Fe tetrahedra. In the third O2- site, O2- is bonded to three equivalent Sm3+ and one Fe+2.50+ atom to form distorted OSm3Fe tetrahedra that share corners with nine OSm3Fe tetrahedra, corners with four OFe4 trigonal pyramids, and edges with three equivalent OSm3Fe tetrahedra. In the fourth O2- site, O2- is bonded to four Fe+2.50+ atoms to form OFe4 trigonal pyramids that share corners with four OSm3Fe tetrahedra, corners with six equivalent OFe4 trigonal pyramids, and edges with three equivalent OFe4 trigonal pyramids.

36 MATERIALS SCIENCE↗