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DOE OSTI2020

Materials Data on La4C5Cl2 by Materials Project

La4C5Cl2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to five C2- and three Cl1- atoms to form distorted LaC5Cl3 hexagonal bipyramids that share corners with three equivalent CLa5C octahedra, edges with two equivalent LaC5Cl3 hexagonal bipyramids, and faces with two equivalent LaC5Cl3 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 8–105°. There are a spread of La–C bond distances ranging from 2.47–2.76 Å. There are two shorter (3.02 Å) and one longer (3.14 Å) La–Cl bond lengths. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to six C2- and two equivalent Cl1- atoms. There are a spread of La–C bond distances ranging from 2.51–2.82 Å. Both La–Cl bond lengths are 3.00 Å. In the third La3+ site, La3+ is bonded in a 1-coordinate geometry to nine C2- and one Cl1- atom. There are a spread of La–C bond distances ranging from 2.53–2.88 Å. The La–Cl bond length is 3.50 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to five C2- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.55–2.75 Å. There are two shorter (3.03 Å) and one longer (3.16 Å) La–Cl bond lengths. There are five inequivalent C2- sites. In the first C2- site, C2- is bonded in a 2-coordinate geometry to five La3+ and one C2- atom. The C–C bond length is 1.32 Å. In the second C2- site, C2- is bonded to five La3+ and one C2- atom to form distorted CLa5C octahedra that share corners with three equivalent LaC5Cl3 hexagonal bipyramids, corners with two equivalent CLa5C octahedra, and edges with five CLa5C octahedra. The corner-sharing octahedral tilt angles are 22°. The C–C bond length is 1.32 Å. In the third C2- site, C2- is bonded to five La3+ and one C2- atom to form a mixture of distorted corner and edge-sharing CLa5C octahedra. The corner-sharing octahedral tilt angles are 22°. In the fourth C2- site, C2- is bonded in a 2-coordinate geometry to five La3+ and one C2- atom. In the fifth C2- site, C2- is bonded in a 6-coordinate geometry to five La3+ and one C2- atom. The C–C bond length is 1.34 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to four La3+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaAl12O19 by Materials Project

CaAl12O19 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with six equivalent CaO12 cuboctahedra, edges with six AlO6 octahedra, edges with three equivalent AlO5 trigonal bipyramids, and faces with six AlO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.71–2.81 Å. There are eight inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra, corners with three equivalent AlO5 trigonal bipyramids, faces with three equivalent CaO12 cuboctahedra, and a faceface with one AlO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There is three shorter (1.89 Å) and three longer (1.98 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra, corners with three equivalent AlO5 trigonal bipyramids, faces with three equivalent CaO12 cuboctahedra, and a faceface with one AlO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There is three shorter (1.89 Å) and three longer (1.96 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There is three shorter (1.81 Å) and one longer (1.83 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. All Al–O bond lengths are 1.82 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. There is three shorter (1.89 Å) and three longer (1.90 Å) Al–O bond length. In the sixth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with three AlO4 tetrahedra, a cornercorner with one AlO5 trigonal bipyramid, an edgeedge with one CaO12 cuboctahedra, and edges with five AlO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Al–O bond distances ranging from 1.82–2.01 Å. In the seventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with three AlO4 tetrahedra, a cornercorner with one AlO5 trigonal bipyramid, an edgeedge with one CaO12 cuboctahedra, and edges with five AlO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Al–O bond distances ranging from 1.82–2.03 Å. In the eighth Al3+ site, Al3+ is bonded to five O2- atoms to form distorted AlO5 trigonal bipyramids that share corners with twelve AlO6 octahedra and edges with three equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 37–62°. There are a spread of Al–O bond distances ranging from 1.77–2.39 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Al3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Al3+ atoms. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to four Al3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three Al3+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4V3Sb5O16 by Materials Project

Li4V3Sb5O16 is Hausmannite-derived structured and 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 five VO6 octahedra and corners with seven SbO6 octahedra. The corner-sharing octahedra tilt angles range from 54–70°. There are a spread of Li–O bond distances ranging from 2.02–2.39 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two VO6 octahedra, corners with four SbO6 octahedra, an edgeedge with one VO6 octahedra, and edges with two SbO6 octahedra. The corner-sharing octahedra tilt angles range from 56–69°. There are a spread of Li–O bond distances ranging from 1.87–2.01 Å. In the third 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 1.84–2.02 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four VO6 octahedra and corners with five SbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–70°. There are a spread of Li–O bond distances ranging from 2.03–2.30 Å. There are three inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, edges with four SbO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of V–O bond distances ranging from 1.99–2.17 Å. In the second V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent VO6 octahedra, and edges with three SbO6 octahedra. There are a spread of V–O bond distances ranging from 2.02–2.22 Å. In the third V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent VO6 octahedra, and edges with three SbO6 octahedra. There are a spread of V–O bond distances ranging from 2.00–2.16 Å. There are five inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent VO6 octahedra, edges with two equivalent SbO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 46–62°. There are a spread of Sb–O bond distances ranging from 2.01–2.06 Å. In the second Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.08–2.75 Å. In the third Sb3+ site, Sb3+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent VO6 octahedra, edges with two equivalent SbO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 60–64°. There are a spread of Sb–O bond distances ranging from 2.09–2.62 Å. In the fourth Sb3+ site, Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SbO6 octahedra, and edges with four VO6 octahedra. There are a spread of Sb–O bond distances ranging from 2.01–2.10 Å. In the fifth Sb3+ site, Sb3+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four SbO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one SbO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–64°. There are a spread of Sb–O bond distances ranging from 2.07–2.71 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V+4.33+, and two Sb3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and three Sb3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V+4.33+, and two Sb3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V+4.33+, and two Sb3+ atoms. In the fifth O2- site, O2- is bonded to one Li1+, two V+4.33+, and one Sb3+ atom to form distorted OLiV2Sb tetrahedra that share corners with two equivalent OLiVSb2 tetrahedra and an edgeedge with one OLiV2Sb trigonal pyramid. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V+4.33+, and two Sb3+ atoms. In the seventh O2- site, O2- is bonded to one Li1+, one V+4.33+, and two Sb3+ atoms to form distorted OLiVSb2 tetrahedra that share a cornercorner with one OLiVSb2 tetrahedra, a cornercorner with one OLiV2Sb trigonal pyramid, and an edgeedge with one OLiVSb2 tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, one V+4.33+, and two Sb3+ atoms to form distorted OLiVSb2 tetrahedra that share a cornercorner with one OLiVSb2 tetrahedra, a cornercorner with one OLiV2Sb trigonal pyramid, and an edgeedge with one OLiVSb2 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Sb3+ atoms. In the tenth O2- site, O2- is bonded to one Li1+, two V+4.33+, and one Sb3+ atom to form distorted OLiV2Sb trigonal pyramids that share corners with three OLiVSb2 tetrahedra and an edgeedge with one OLiV2Sb tetrahedra. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.33+, and two Sb3+ atoms. In the twelfth O2- site, O2- is bonded to one Li1+, one V+4.33+, and two Sb3+ atoms to form distorted corner-sharing OLiVSb2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+4.33+, and one Sb3+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V+4.33+, and two Sb3+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two V+4.33+, and one Sb3+ atom. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V+4.33+, and two Sb3+ atoms.

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 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 1.95–2.15 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.88–2.04 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.12 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with three MnO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.01–2.59 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO5 trigonal bipyramid, corners with four MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.92–2.29 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.05 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, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.12 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.92–2.05 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.88–2.09 Å. There are twelve inequivalent Mn+2.25+ sites. In the first Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.02–2.35 Å. In the second Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.09–2.23 Å. In the third Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.02–2.39 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 four LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.06–2.20 Å. In the fifth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, 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 sixth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.97–2.14 Å. In the seventh Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.08–2.24 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, a cornercorner with one LiO4 trigonal pyramid, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.04–2.32 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 two LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, edges with two MnO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.08–2.35 Å. In the tenth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.12–2.27 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, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.05–2.31 Å. In the twelfth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO5 trigonal bipyramid, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.95–2.08 Å. There are twelve inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 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 1.37–1.42 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is 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 1.36–1.43 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 are a spread of B–O bond distances ranging from 1.37–1.42 Å. In the ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. In the tenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. In the eleventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the twelfth 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. 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 in a 3-coordinate geometry to two Mn+2.25+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.25+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, 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 trigonal pyramids that share a cornercorner with one OLiMn2B tetrahedra and a cornercorner with one OLi2MnB trigonal pyramid. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn+2.25+, and one B3+ atom. In the ninth O2- site, O2- is bonded to two Li1+, one Mn+2.25+, and one B3+ atom to form distorted corner-sharing OLi2MnB trigonal pyramids. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.25+ and one B3+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, two Mn+2.25+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.25+, and one B3+ atom. In the thirteenth 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 fourteenth 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 fifteenth 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 sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Mn+2.25+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.25+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.25+ and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.25+ and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded to two Li1+, one Mn+2.25+, and one B3+ atom to form distorted corner-sharing OLi2MnB trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn+2.25+, and one B3+ atom. In th

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4MnFe3(BO3)4 by Materials Project

Li4MnFe3(BO3)4 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 trigonal pyramids that share corners with two equivalent MnO5 trigonal bipyramids, corners with two FeO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.07 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO5 trigonal bipyramid, corners with three FeO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.96–2.04 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO5 trigonal bipyramid, corners with three FeO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.04 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four FeO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.06 Å. Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, edges with two FeO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.07–2.45 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one MnO5 trigonal bipyramid, an edgeedge with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 2.00–2.41 Å. In the second Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.02–2.43 Å. In the third Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.03–2.41 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the second O2- site, O2- is bonded to one Li1+, two Fe2+, and one B3+ atom to form distorted edge-sharing OLiFe2B tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the fifth O2- site, O2- is bonded to one Li1+, one Mn2+, one Fe2+, and one B3+ atom to form distorted edge-sharing OLiMnFeB tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the eighth O2- site, O2- is bonded to one Li1+, two Fe2+, and one B3+ atom to form distorted edge-sharing OLiFe2B tetrahedra. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, one Mn2+, one Fe2+, and one B3+ atom to form distorted edge-sharing OLiMnFeB tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6MnV3(PO4)6 by Materials Project

Li6V3Mn(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve 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 1.94–2.23 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 1.99–2.57 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 1.95–2.02 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and edges with two VO6 octahedra. There is one shorter (1.97 Å) and three longer (1.99 Å) Li–O bond length. In the fifth 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 2.00–2.53 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.75 Å. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.74 Å. In the eighth 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 2.00–2.52 Å. In the ninth 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 1.96–2.02 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra, an edgeedge with one VO6 octahedra, and an edgeedge with one MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.92–1.99 Å. In the eleventh 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 1.98–2.54 Å. In the twelfth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.75 Å. There are six inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.94–2.18 Å. In the second V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.94–2.13 Å. In the third V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.94–2.18 Å. In the fourth V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.93–2.12 Å. In the fifth V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.94–2.12 Å. In the sixth V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.93–2.19 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.88–2.20 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.34 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three VO6 octahedra, and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–40°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three VO6 octahedra, and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–44°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–44°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 13–45°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three VO6 octahedra, and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–44°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 28–38°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three VO6 octahedra, and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–37°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, corners with two MnO6 octahedra, and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–43°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three VO6 octahedra, and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–45°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three VO6 octahedra, and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–47°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–48°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 30–38°. All P–O bond lengths are 1.55 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.33+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.33+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.33+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V+3.33+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.33+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one V+3.33+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V+3.33+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V+3.33+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+, one V+3.33+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.33+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one V+3.33+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V+3.33+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V+3.33+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a linear geometry to one V+3.33+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.33+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+, one V+3.33+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V+3.33+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V+3.33+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a linear geometry to one V+3.33+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one V+3.33+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V+3.33+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.33+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.33+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.33+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.33+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.33+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one V+3.33+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a linear geometry to one V+3.33+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded to two Li1+, one Mn2+, and one P5+ atom to form distorted OLi2MnP trigonal pyramids that share a cornercorner with one OLi2VP tetrahedra and an edgeedge with one OLi2MnP tetrahedra. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the thirty-third O2- site, O2- is bonded to two Li1+, one V+3.33+, and one P5+ atom to form distorted corner-sharing OLi2VP tetrahedra. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted linear geometry to one Mn2+ and one P5+ atom. In the thirty-sixth O2-

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSbPO5 by Materials Project

LiSbPO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.32 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.73 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.36 Å. In the fourth Li1+ site, Li1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.12 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.27 Å. In the sixth Li1+ site, Li1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.15 Å. In the seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.35 Å. In the eighth Li1+ site, Li1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.13 Å. There are eight inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two SbO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Sb–O bond distances ranging from 2.16–2.48 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two SbO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Sb–O bond distances ranging from 2.18–2.48 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two SbO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Sb–O bond distances ranging from 2.20–2.38 Å. In the fourth Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two SbO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Sb–O bond distances ranging from 1.91–2.11 Å. In the fifth Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two SbO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Sb–O bond distances ranging from 1.91–2.14 Å. In the sixth Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two SbO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Sb–O bond distances ranging from 1.91–2.17 Å. In the seventh Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two SbO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Sb–O bond distances ranging from 1.91–2.15 Å. In the eighth Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two SbO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Sb–O bond distances ranging from 2.16–2.46 Å. There are eight inequivalent P4+ sites. In the first P4+ site, P4+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–54°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P4+ site, P4+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–57°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the third P4+ site, P4+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–52°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the fourth P4+ site, P4+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–50°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the fifth P4+ site, P4+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the sixth P4+ site, P4+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–52°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the seventh P4+ site, P4+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–53°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the eighth P4+ site, P4+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–53°. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb5+, and one P4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb5+, and one P4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Sb5+, and one P4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P4+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Sb5+, and one P4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Sb5+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb5+, and one P4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb5+, and one P4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb5+, and one P4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Sb5+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb5+, and one P4+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sb5+, and one P4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Sb5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Sb5+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb5+, and one P4+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb5+, and one P4+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb5+, and one P4+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sb5+, and one P4+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P4+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb5+, and one P4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P4+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Sb5+ and one P4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb5+, and one P4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Sb5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Sb5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb5+ and one P4+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb5+, and one P4+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Sb5+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P4+ atom. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb5+, and one P4+ atom. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sb5+, and one P4+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Sb5+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sb5+, and one P4+ atom. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb5+, and one P4+ atom. In the thirty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sb5+, and one P4+ atom. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb5+, and one P4+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P4+ atom. In the fortieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb5+, and one P4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Nb2S11 by Materials Project

K3Nb2S11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine S+1.18- atoms. There are a spread of K–S bond distances ranging from 3.33–3.67 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine S+1.18- atoms. There are a spread of K–S bond distances ranging from 3.31–3.67 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine S+1.18- atoms. There are a spread of K–S bond distances ranging from 3.31–3.64 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to ten S+1.18- atoms. There are a spread of K–S bond distances ranging from 3.32–3.82 Å. In the fifth K1+ site, K1+ is bonded in a 8-coordinate geometry to ten S+1.18- atoms. There are a spread of K–S bond distances ranging from 3.31–3.81 Å. In the sixth K1+ site, K1+ is bonded to eight S+1.18- atoms to form a mixture of distorted edge and corner-sharing KS8 hexagonal bipyramids. There are a spread of K–S bond distances ranging from 3.29–3.73 Å. In the seventh K1+ site, K1+ is bonded in a 8-coordinate geometry to ten S+1.18- atoms. There are a spread of K–S bond distances ranging from 3.31–3.84 Å. In the eighth K1+ site, K1+ is bonded to eight S+1.18- atoms to form a mixture of distorted edge and corner-sharing KS8 hexagonal bipyramids. There are a spread of K–S bond distances ranging from 3.28–3.73 Å. In the ninth K1+ site, K1+ is bonded in a 8-coordinate geometry to ten S+1.18- atoms. There are a spread of K–S bond distances ranging from 3.29–3.83 Å. In the tenth K1+ site, K1+ is bonded to eight S+1.18- atoms to form a mixture of distorted edge and corner-sharing KS8 hexagonal bipyramids. There are a spread of K–S bond distances ranging from 3.28–3.68 Å. In the eleventh K1+ site, K1+ is bonded to eight S+1.18- atoms to form a mixture of distorted edge and corner-sharing KS8 hexagonal bipyramids. There are a spread of K–S bond distances ranging from 3.28–3.74 Å. In the twelfth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine S+1.18- atoms. There are a spread of K–S bond distances ranging from 3.32–3.68 Å. There are eight inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven S+1.18- atoms. There are a spread of Nb–S bond distances ranging from 2.25–2.96 Å. In the second Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven S+1.18- atoms. There are a spread of Nb–S bond distances ranging from 2.23–2.98 Å. In the third Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven S+1.18- atoms. There are a spread of Nb–S bond distances ranging from 2.26–2.95 Å. In the fourth Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven S+1.18- atoms. There are a spread of Nb–S bond distances ranging from 2.26–2.95 Å. In the fifth Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven S+1.18- atoms. There are a spread of Nb–S bond distances ranging from 2.23–3.00 Å. In the sixth Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven S+1.18- atoms. There are a spread of Nb–S bond distances ranging from 2.23–2.99 Å. In the seventh Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven S+1.18- atoms. There are a spread of Nb–S bond distances ranging from 2.26–2.95 Å. In the eighth Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven S+1.18- atoms. There are a spread of Nb–S bond distances ranging from 2.25–2.98 Å. There are forty-four inequivalent S+1.18- sites. In the first S+1.18- site, S+1.18- is bonded in a 4-coordinate geometry to two K1+, one Nb5+, and one S+1.18- atom. The S–S bond length is 2.08 Å. In the second S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+, one Nb5+, and one S+1.18- atom. The S–S bond length is 2.08 Å. In the third S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+ and two Nb5+ atoms. In the fourth S+1.18- site, S+1.18- is bonded in a distorted single-bond geometry to four K1+ and one Nb5+ atom. In the fifth S+1.18- site, S+1.18- is bonded in a 4-coordinate geometry to two K1+, one Nb5+, and one S+1.18- atom. The S–S bond length is 2.08 Å. In the sixth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+ and one Nb5+ atom. In the seventh S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+ and two Nb5+ atoms. In the eighth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to three K1+ and one Nb5+ atom. In the ninth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+, one Nb5+, and one S+1.18- atom. The S–S bond length is 2.08 Å. In the tenth S+1.18- site, S+1.18- is bonded in a 2-coordinate geometry to two K1+, two Nb5+, and one S+1.18- atom. In the eleventh S+1.18- site, S+1.18- is bonded in a 4-coordinate geometry to two K1+, one Nb5+, and one S+1.18- atom. The S–S bond length is 2.08 Å. In the twelfth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+, two Nb5+, and one S+1.18- atom. The S–S bond length is 2.08 Å. In the thirteenth S+1.18- site, S+1.18- is bonded in a 4-coordinate geometry to three K1+, one Nb5+, and one S+1.18- atom. In the fourteenth S+1.18- site, S+1.18- is bonded in a 4-coordinate geometry to three K1+ and one Nb5+ atom. In the fifteenth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+, one Nb5+, and one S+1.18- atom. In the sixteenth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+, two Nb5+, and one S+1.18- atom. The S–S bond length is 2.09 Å. In the seventeenth S+1.18- site, S+1.18- is bonded in a 2-coordinate geometry to two K1+, two Nb5+, and one S+1.18- atom. The S–S bond length is 2.08 Å. In the eighteenth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+, one Nb5+, and one S+1.18- atom. The S–S bond length is 2.08 Å. In the nineteenth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to three K1+, one Nb5+, and one S+1.18- atom. The S–S bond length is 2.09 Å. In the twentieth S+1.18- site, S+1.18- is bonded in a 4-coordinate geometry to three K1+, one Nb5+, and one S+1.18- atom. The S–S bond length is 2.09 Å. In the twenty-first S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+ and two Nb5+ atoms. In the twenty-second S+1.18- site, S+1.18- is bonded in a 4-coordinate geometry to two K1+, one Nb5+, and one S+1.18- atom. In the twenty-third S+1.18- site, S+1.18- is bonded in a 2-coordinate geometry to two K1+, two Nb5+, and one S+1.18- atom. In the twenty-fourth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+ and one Nb5+ atom. In the twenty-fifth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+, two Nb5+, and one S+1.18- atom. In the twenty-sixth S+1.18- site, S+1.18- is bonded in a distorted single-bond geometry to four K1+ and one Nb5+ atom. In the twenty-seventh S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+, one Nb5+, and one S+1.18- atom. In the twenty-eighth S+1.18- site, S+1.18- is bonded in a 4-coordinate geometry to three K1+, one Nb5+, and one S+1.18- atom. In the twenty-ninth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+, one Nb5+, and one S+1.18- atom. The S–S bond length is 2.08 Å. In the thirtieth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+, one Nb5+, and one S+1.18- atom. In the thirty-first S+1.18- site, S+1.18- is bonded in a distorted single-bond geometry to four K1+ and one Nb5+ atom. In the thirty-second S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+ and one Nb5+ atom. In the thirty-third S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+ and two Nb5+ atoms. In the thirty-fourth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to three K1+ and one Nb5+ atom. In the thirty-fifth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+, two Nb5+, and one S+1.18- atom. In the thirty-sixth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to three K1+ and one Nb5+ atom. In the thirty-seventh S+1.18- site, S+1.18- is bonded in a distorted single-bond geometry to four K1+ and one Nb5+ atom. In the thirty-eighth S+1.18- site, S+1.18- is bonded in a 4-coordinate geometry to three K1+ and one Nb5+ atom. In the thirty-ninth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+ and one Nb5+ atom. In the fortieth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+, one Nb5+, and one S+1.18- atom. In the forty-first S+1.18- site, S+1.18- is bonded in a 2-coordinate geometry to two K1+, two Nb5+, and one S+1.18- atom. In the forty-second S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to three K1+ and one Nb5+ atom. In the forty-third S+1.18- site, S+1.18- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one Nb5+ atom. In the forty-fourth S+1.18- site, S+1.18- is bonded in a 4-coordinate geometry to three K1+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Ti3SbO8 by Materials Project

Li2Ti3SbO8 is Hausmannite-derived structured and crystallizes in the hexagonal P6_3mc 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 LiO4 tetrahedra that share corners with three equivalent SbO6 octahedra and corners with nine equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–71°. There are three shorter (2.00 Å) and one longer (2.30 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.89 Å) and three longer (1.98 Å) Li–O bond length. Ti+3.67+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Ti–O bond distances ranging from 1.97–2.06 Å. Sb3+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with six equivalent TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, and edges with three equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are three shorter (2.14 Å) and three longer (2.49 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ti+3.67+, and one Sb3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Ti+3.67+, and one Sb3+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three equivalent Ti+3.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+ and three equivalent Ti+3.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Y2FeCu3BiO12 by Materials Project

Sr3Y2FeCu3BiO12 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–3.09 Å. In the second Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.38–3.03 Å. In the third Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.31–3.04 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to five O2- atoms to form distorted YO5 trigonal bipyramids that share corners with two equivalent YO6 octahedra, corners with three equivalent FeO5 square pyramids, corners with two equivalent CuO5 trigonal bipyramids, and an edgeedge with one CuO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Y–O bond distances ranging from 2.13–2.24 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with three equivalent CuO6 octahedra, corners with two equivalent YO5 trigonal bipyramids, corners with two equivalent CuO5 trigonal bipyramids, and a faceface with one CuO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Y–O bond distances ranging from 2.17–2.43 Å. Fe3+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with two equivalent CuO6 octahedra and corners with three equivalent YO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 25°. There are a spread of Fe–O bond distances ranging from 1.91–2.01 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with two equivalent YO6 octahedra, corners with two equivalent YO5 trigonal bipyramids, an edgeedge with one YO5 trigonal bipyramid, edges with two equivalent CuO5 trigonal bipyramids, and a faceface with one YO6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Cu–O bond distances ranging from 1.91–2.30 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (2.02 Å) Cu–O bond length. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three equivalent YO6 octahedra and corners with two equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Cu–O bond distances ranging from 1.97–2.25 Å. Bi3+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.87 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Cu2+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Sr2+, one Y3+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Y3+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Y3+, one Cu2+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Sr2+, one Y3+, one Fe3+, and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Y3+, and three Cu2+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Fe3+, one Cu2+, and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Y3+, and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KBaNa2Ti3Fe(Si2O9)2 by Materials Project

KNa2BaTi3Fe(Si2O9)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.10 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four SiO4 tetrahedra, corners with two TiO5 trigonal bipyramids, edges with two equivalent NaO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent FeO6 octahedra. There are a spread of Na–O bond distances ranging from 2.33–2.53 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two SiO4 tetrahedra, corners with two TiO5 trigonal bipyramids, edges with two equivalent NaO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent FeO6 octahedra. There are a spread of Na–O bond distances ranging from 2.34–2.54 Å. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.01 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with two NaO6 octahedra, and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–67°. There are a spread of Ti–O bond distances ranging from 1.74–1.99 Å. In the second Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with two NaO6 octahedra, and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–68°. There are a spread of Ti–O bond distances ranging from 1.74–2.00 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four SiO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four NaO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.87–2.22 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two SiO4 tetrahedra, corners with two TiO5 trigonal bipyramids, edges with two equivalent TiO6 octahedra, and edges with four NaO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.21 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two NaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with two equivalent TiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 50–65°. There is three shorter (1.63 Å) and one longer (1.68 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one TiO6 octahedra, a cornercorner with one FeO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with two equivalent TiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one TiO6 octahedra, a cornercorner with one FeO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with two equivalent TiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two NaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with two equivalent TiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ti4+, one Fe3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, one Ti4+, one Fe3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ba2+, one Ti4+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ba2+, one Ti4+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ba2+, one Ti4+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ba2+, one Ti4+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one Fe3+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one Fe3+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ba2+, one Ti4+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ba2+, one Ti4+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ba2+, one Ti4+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ba2+, one Ti4+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Nb2V3Co3O16 by Materials Project

Li4Nb2V3Co3O16 is Hausmannite-derived structured and 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 three equivalent NbO6 octahedra, corners with four CoO6 octahedra, and corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 43–65°. There are a spread of Li–O bond distances ranging from 1.99–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two VO6 octahedra, corners with three equivalent NbO6 octahedra, an edgeedge with one VO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–67°. There are a spread of Li–O bond distances ranging from 1.87–1.99 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two CoO6 octahedra, corners with three equivalent NbO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 57–68°. There are a spread of Li–O bond distances ranging from 1.87–2.01 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent NbO6 octahedra, corners with four VO6 octahedra, and corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–65°. There are one shorter (1.99 Å) and three longer (2.01 Å) Li–O bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four VO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Nb–O bond distances ranging from 1.90–2.28 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four CoO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Nb–O bond distances ranging from 1.91–2.21 Å. There are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with four CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of V–O bond distances ranging from 1.80–2.24 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent VO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of V–O bond distances ranging from 1.95–2.16 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent VO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of V–O bond distances ranging from 1.88–2.23 Å. There are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent VO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Co–O bond distances ranging from 2.03–2.21 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent VO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Co–O bond distances ranging from 2.03–2.22 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with four VO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Co–O bond distances ranging from 2.05–2.14 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one V4+, and one Co2+ atom. In the second O2- site, O2- is bonded to one Li1+, one Nb5+, and two Co2+ atoms to form corner-sharing OLiNbCo2 tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V4+, and two Co2+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one V4+, and two Co2+ atoms to form corner-sharing OLiVCo2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two V4+, and one Co2+ atom to form corner-sharing OLiV2Co tetrahedra. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one V4+, and one Co2+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Nb5+, one V4+, and one Co2+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Nb5+, one V4+, and one Co2+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, and two Co2+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, and two V4+ atoms. In the eleventh O2- site, O2- is bonded to one Li1+, one Nb5+, one V4+, and one Co2+ atom to form distorted OLiNbVCo tetrahedra that share corners with three OLiV2Co tetrahedra and an edgeedge with one OLiNbVCo tetrahedra. In the twelfth O2- site, O2- is bonded to one Li1+, one Nb5+, one V4+, and one Co2+ atom to form distorted OLiNbVCo tetrahedra that share corners with three OLiV2Co tetrahedra and an edgeedge with one OLiNbVCo tetrahedra. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V4+, and one Co2+ atom. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one V4+, and one Co2+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Nb5+, and two V4+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one V4+, and one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na8Zr3Ti3Mn2Si8(O17F)2 by Materials Project

Na8Zr3Ti3Mn2Si8(O17F)2 is Esseneite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.93 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.41–2.95 Å. The Na–F bond length is 2.24 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.36–2.94 Å. The Na–F bond length is 2.22 Å. In the fourth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.88 Å. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.42–2.70 Å. The Na–F bond length is 2.43 Å. In the sixth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.37–2.71 Å. The Na–F bond length is 2.46 Å. In the seventh Na1+ site, Na1+ is bonded to seven O2- and one F1- atom to form distorted NaO7F hexagonal bipyramids that share edges with two equivalent TiO6 octahedra, edges with two equivalent MnO5F octahedra, and edges with four SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.29–2.70 Å. The Na–F bond length is 2.24 Å. In the eighth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.28–2.81 Å. The Na–F bond length is 2.24 Å. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted ZrO6 octahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one MnO5F octahedra, corners with five SiO4 tetrahedra, and an edgeedge with one ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Zr–O bond distances ranging from 2.02–2.38 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one MnO5F octahedra, corners with five SiO4 tetrahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Zr–O bond distances ranging from 2.06–2.27 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one MnO5F octahedra, corners with five SiO4 tetrahedra, and an edgeedge with one ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–61°. There are a spread of Zr–O bond distances ranging from 2.04–2.27 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two ZrO6 octahedra, corners with four SiO4 tetrahedra, edges with two equivalent NaO7F hexagonal bipyramids, and edges with two equivalent MnO5F octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Ti–O bond distances ranging from 1.91–2.06 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one TiO6 octahedra, corners with four SiO4 tetrahedra, and edges with two equivalent MnO5F octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of Ti–O bond distances ranging from 1.91–2.08 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one MnO5F octahedra, corners with five SiO4 tetrahedra, and an edgeedge with one ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 44–64°. There are a spread of Ti–O bond distances ranging from 1.83–2.35 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to five O2- and one F1- atom to form distorted MnO5F octahedra that share corners with two ZrO6 octahedra, corners with two SiO4 tetrahedra, edges with two equivalent NaO7F hexagonal bipyramids, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 59–64°. There are a spread of Mn–O bond distances ranging from 1.79–2.30 Å. The Mn–F bond length is 2.08 Å. In the second Mn3+ site, Mn3+ is bonded to five O2- and one F1- atom to form distorted MnO5F octahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one TiO6 octahedra, corners with two SiO4 tetrahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 61–64°. There are a spread of Mn–O bond distances ranging from 1.78–2.40 Å. The Mn–F bond length is 2.09 Å. There are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one MnO5F octahedra, corners with two equivalent ZrO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one NaO7F hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 43–64°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one MnO5F octahedra, corners with two equivalent ZrO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one NaO7F hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 42–64°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one MnO5F octahedra, corners with two equivalent ZrO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–64°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MnO5F octahedra, corners with three TiO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–64°. There is one shorter (1.63 Å) and three longer (1.65 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with three ZrO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one NaO7F hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 32–56°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra, corners with two TiO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one NaO7F hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 33–56°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with three ZrO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–57°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, corners with three TiO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are thirty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Zr4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Zr4+, one Ti4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Zr4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Zr4+, one Ti4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Ti4+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Ti4+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Zr4+, one Ti4+, and one Mn3+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Zr4+, one Ti4+, and one Mn3+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Zr4+, one Ti4+, and one Mn3+ atom. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two Ti4+, and one Mn3+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ti4+, one Mn3+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ti4+, one Mn3+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ti4+, one Mn3+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ti4+, one Mn3+, and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted linear geometry to three Na1+ and two Si4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted linear geometry to three Na1+ and two Si4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted linear geometry to three Na1+ and two Si4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a linear geometry to three Na1+ and two Si4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one Si4+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one Si4+ atom. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one Si4+ atom. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ti4+, and one Si4+ atom. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to thr

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb16Sb8S45 by Materials Project

Yb16Sb8S45 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to seven S+1.82- atoms to form a mixture of distorted face, edge, and corner-sharing YbS7 pentagonal bipyramids. There are a spread of Yb–S bond distances ranging from 2.80–2.91 Å. In the second Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight S+1.82- atoms. There are a spread of Yb–S bond distances ranging from 2.75–3.16 Å. In the third Yb3+ site, Yb3+ is bonded to seven S+1.82- atoms to form a mixture of distorted face, edge, and corner-sharing YbS7 pentagonal bipyramids. There are a spread of Yb–S bond distances ranging from 2.79–2.92 Å. In the fourth Yb3+ site, Yb3+ is bonded to seven S+1.82- atoms to form a mixture of distorted face, edge, and corner-sharing YbS7 pentagonal bipyramids. There are a spread of Yb–S bond distances ranging from 2.80–2.92 Å. There are three inequivalent Sb+4.25+ sites. In the first Sb+4.25+ site, Sb+4.25+ is bonded in a distorted see-saw-like geometry to four S+1.82- atoms. There are a spread of Sb–S bond distances ranging from 2.44–3.17 Å. In the second Sb+4.25+ site, Sb+4.25+ is bonded in a distorted see-saw-like geometry to three S+1.82- atoms. All Sb–S bond lengths are 2.44 Å. In the third Sb+4.25+ site, Sb+4.25+ is bonded in a distorted see-saw-like geometry to four S+1.82- atoms. There are a spread of Sb–S bond distances ranging from 2.44–3.15 Å. There are fourteen inequivalent S+1.82- sites. In the first S+1.82- site, S+1.82- is bonded in a 3-coordinate geometry to two equivalent Yb3+ and one S+1.82- atom. The S–S bond length is 2.00 Å. In the second S+1.82- site, S+1.82- is bonded in a 3-coordinate geometry to two equivalent Yb3+ and one S+1.82- atom. The S–S bond length is 1.99 Å. In the third S+1.82- site, S+1.82- is bonded in a 3-coordinate geometry to two equivalent Yb3+ and one S+1.82- atom. The S–S bond length is 1.99 Å. In the fourth S+1.82- site, S+1.82- is bonded in a 3-coordinate geometry to two equivalent Yb3+ and one S+1.82- atom. The S–S bond length is 1.99 Å. In the fifth S+1.82- site, S+1.82- is bonded in a distorted see-saw-like geometry to three Yb3+ and one Sb+4.25+ atom. In the sixth S+1.82- site, S+1.82- is bonded in a distorted see-saw-like geometry to three Yb3+ and one Sb+4.25+ atom. In the seventh S+1.82- site, S+1.82- is bonded in a distorted see-saw-like geometry to three Yb3+ and one Sb+4.25+ atom. In the eighth S+1.82- site, S+1.82- is bonded in a distorted see-saw-like geometry to three Yb3+ and one Sb+4.25+ atom. In the ninth S+1.82- site, S+1.82- is bonded in a 4-coordinate geometry to two Yb3+ and two equivalent Sb+4.25+ atoms. In the tenth S+1.82- site, S+1.82- is bonded in a 4-coordinate geometry to two equivalent Yb3+ and one Sb+4.25+ atom. In the eleventh S+1.82- site, S+1.82- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Yb3+ and two Sb+4.25+ atoms. In the twelfth S+1.82- site, S+1.82- is bonded in a 5-coordinate geometry to four equivalent Yb3+ and one S+1.82- atom. The S–S bond length is 2.01 Å. In the thirteenth S+1.82- site, S+1.82- is bonded in a square co-planar geometry to four equivalent Yb3+ atoms. In the fourteenth S+1.82- site, S+1.82- is bonded in a square co-planar geometry to four Yb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Mn4(SiO3)6 by Materials Project

Na5Mn4(SiO3)6 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.56–2.73 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.89 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.86 Å. There are four inequivalent Mn+3.75+ sites. In the first Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six SiO4 tetrahedra and a faceface with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.21–2.40 Å. In the second Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six SiO4 tetrahedra and faces with two MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.19–2.21 Å. In the third Mn+3.75+ site, Mn+3.75+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 2.09–2.53 Å. In the fourth Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six SiO4 tetrahedra and a faceface with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.17–2.46 Å. There are four inequivalent Si+2.67+ sites. In the first Si+2.67+ site, Si+2.67+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MnO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–53°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si+2.67+ site, Si+2.67+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–44°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the third Si+2.67+ site, Si+2.67+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–44°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the fourth Si+2.67+ site, Si+2.67+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MnO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–55°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Mn+3.75+, and one Si+2.67+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, two Mn+3.75+, and one Si+2.67+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, two Mn+3.75+, and one Si+2.67+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Na1+ and two Si+2.67+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Mn+3.75+, and one Si+2.67+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, two Mn+3.75+, and one Si+2.67+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three Mn+3.75+, and one Si+2.67+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two Mn+3.75+, and one Si+2.67+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, two Mn+3.75+, and one Si+2.67+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Si+2.67+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Si+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Fe8(BO3)8 by Materials Project

Li3Fe8(BO3)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four FeO5 trigonal bipyramids and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.89–2.13 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.17 Å. In the third 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 1.92–2.30 Å. There are eight inequivalent Fe+2.62+ sites. In the first Fe+2.62+ site, Fe+2.62+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.92–2.10 Å. In the second Fe+2.62+ site, Fe+2.62+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.99–2.18 Å. In the third Fe+2.62+ site, Fe+2.62+ 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 1.98–2.17 Å. In the fourth Fe+2.62+ site, Fe+2.62+ is bonded to five O2- atoms to form edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.90–2.15 Å. In the fifth Fe+2.62+ site, Fe+2.62+ 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 1.86–2.08 Å. In the sixth Fe+2.62+ site, Fe+2.62+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.89–2.15 Å. In the seventh Fe+2.62+ site, Fe+2.62+ is bonded to five O2- atoms to form edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.85–2.13 Å. In the eighth Fe+2.62+ site, Fe+2.62+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.96–2.23 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 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 1.37–1.41 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 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 1.36–1.41 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.43 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe+2.62+, and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.62+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.62+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.62+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.62+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.62+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.62+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.62+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.62+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.62+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.62+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.62+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe+2.62+ and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.62+ and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.62+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.62+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.62+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.62+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.62+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.62+ and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.62+ and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.62+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.62+ and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.62+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4VCr2Ni3(PO4)6 by Materials Project

Li4VCr2Ni3(PO4)6 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 in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.58 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.62 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.34 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 1.93–2.31 Å. V2+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CrO6 octahedra. There are a spread of V–O bond distances ranging from 1.95–2.17 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one VO6 octahedra, and a faceface with one NiO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.04–2.37 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with six PO4 tetrahedra and faces with two NiO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.05–2.29 Å. There are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CrO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.00–2.19 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CrO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.98–2.16 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CrO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.00–2.18 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two CrO6 octahedra, and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–51°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two CrO6 octahedra, and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–52°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two CrO6 octahedra, and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–53°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two CrO6 octahedra, and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–53°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two CrO6 octahedra, and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–52°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two CrO6 octahedra, and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. There are a spread of P–O bond distances ranging from 1.50–1.61 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 Ni2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Cr3+, one Ni2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr3+, one Ni2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Cr3+, one Ni2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Cr3+, one Ni2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr3+, one Ni2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Li1+, one V2+, one Cr3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr3+, one Ni2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Cr3+, one Ni2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V2+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Cr3+, one Ni2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V2+, one Cr3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Cr3+, one Ni2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V2+, one Cr3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted linear geometry to one Ni2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho5Cl11 by Materials Project

Ho5Cl11 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are six inequivalent Ho sites. In the first Ho site, Ho is bonded in a 7-coordinate geometry to seven Cl atoms. There are a spread of Ho–Cl bond distances ranging from 2.68–3.13 Å. In the second Ho site, Ho is bonded to seven Cl atoms to form distorted edge-sharing HoCl7 pentagonal bipyramids. There are a spread of Ho–Cl bond distances ranging from 2.63–2.93 Å. In the third Ho site, Ho is bonded in a 6-coordinate geometry to seven Cl atoms. There are a spread of Ho–Cl bond distances ranging from 2.62–3.30 Å. In the fourth Ho site, Ho is bonded in a 8-coordinate geometry to eight Cl atoms. There are a spread of Ho–Cl bond distances ranging from 2.61–3.01 Å. In the fifth Ho site, Ho is bonded in a 7-coordinate geometry to seven Cl atoms. There are a spread of Ho–Cl bond distances ranging from 2.65–3.21 Å. In the sixth Ho site, Ho is bonded in a 8-coordinate geometry to eight Cl atoms. There are a spread of Ho–Cl bond distances ranging from 2.65–2.97 Å. There are twelve inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted trigonal planar geometry to three Ho atoms. In the second Cl site, Cl is bonded to four Ho atoms to form distorted corner-sharing ClHo4 trigonal pyramids. In the third Cl site, Cl is bonded in a distorted bent 150 degrees geometry to two Ho atoms. In the fourth Cl site, Cl is bonded in a 3-coordinate geometry to three Ho atoms. In the fifth Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to three Ho atoms. In the sixth Cl site, Cl is bonded in a distorted rectangular see-saw-like geometry to four Ho atoms. In the seventh Cl site, Cl is bonded in a 3-coordinate geometry to three Ho atoms. In the eighth Cl site, Cl is bonded in a trigonal planar geometry to three Ho atoms. In the ninth Cl site, Cl is bonded in a distorted T-shaped geometry to three Ho atoms. In the tenth Cl site, Cl is bonded to four Ho atoms to form a mixture of distorted edge and corner-sharing ClHo4 tetrahedra. In the eleventh Cl site, Cl is bonded in a bent 120 degrees geometry to two Ho atoms. In the twelfth Cl site, Cl is bonded in a distorted rectangular see-saw-like geometry to four Ho atoms.

36 MATERIALS SCIENCE↗