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DOE OSTI2020

Materials Data on Li4Mn3V3(CuO8)2 by Materials Project

Li4V3Mn3(CuO8)2 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 CuO6 octahedra, corners with four VO6 octahedra, and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Li–O bond distances ranging from 1.93–2.10 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.80–1.94 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 1.79–1.94 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CuO6 octahedra, corners with four MnO6 octahedra, and corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–66°. There are a spread of Li–O bond distances ranging from 1.95–2.09 Å. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of V–O bond distances ranging from 1.90–1.99 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of V–O bond distances ranging from 1.90–2.00 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of V–O bond distances ranging from 1.89–2.02 Å. There are three inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Mn–O bond distances ranging from 1.92–2.00 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.90–1.98 Å. In the third Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Mn–O bond distances ranging from 1.90–1.98 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four MnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Cu–O bond distances ranging from 1.97–2.29 Å. In the second Cu1+ site, Cu1+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four VO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Cu–O bond distances ranging from 2.00–2.37 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one Mn+3.67+, and one Cu1+ atom. In the second O2- site, O2- is bonded to one Li1+, two V5+, and one Cu1+ atom to form corner-sharing OLiV2Cu tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V5+, and one Mn+3.67+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two V5+, and one Mn+3.67+ atom to form distorted corner-sharing OLiMnV2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, one V5+, and two Mn+3.67+ atoms to form distorted corner-sharing OLiMn2V tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one Mn+3.67+, and one Cu1+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V5+, one Mn+3.67+, and one Cu1+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V5+, one Mn+3.67+, and one Cu1+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one Cu1+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+3.67+, and one Cu1+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, one V5+, one Mn+3.67+, and one Cu1+ atom to form distorted OLiMnVCu tetrahedra that share corners with three OLiMn2V tetrahedra and an edgeedge with one OLiMnVCu tetrahedra. In the twelfth O2- site, O2- is bonded to one Li1+, one V5+, one Mn+3.67+, and one Cu1+ atom to form distorted OLiMnVCu tetrahedra that share corners with three OLiMn2V tetrahedra and an edgeedge with one OLiMnVCu tetrahedra. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, and two Mn+3.67+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, one Mn+3.67+, and one Cu1+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+3.67+, and one Cu1+ atom. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, one Mn+3.67+, and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Mn4(BO3)4 by Materials Project

Li3Mn4(BO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.89–2.09 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 2.00–2.07 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.10 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, corners with four MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.96–2.07 Å. In the fifth 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 1.97–2.62 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 1.94–2.12 Å. There are eight inequivalent Mn+2.25+ sites. In the first Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.09–2.26 Å. In the second Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share 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 2.13–2.23 Å. In the third Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.09–2.27 Å. In the fourth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.97–2.11 Å. In the fifth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.03–2.27 Å. In the sixth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.00–2.32 Å. In the seventh Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with 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 1.98–2.08 Å. In the eighth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.05–2.33 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.44 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Mn+2.25+, and one B3+ atom to form distorted OLi2MnB trigonal pyramids that share a cornercorner with one OLiMn2B tetrahedra and a cornercorner with one OLi2MnB trigonal pyramid. In the second 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 third 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 fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the fifth 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 sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn+2.25+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.25+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.25+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.25+ and one B3+ atom. In the twelfth O2- site, O2- is bonded to two Li1+, one Mn+2.25+, and one B3+ atom to form distorted OLi2MnB trigonal pyramids that share corners with two OLiMn2B tetrahedra and a cornercorner with one OLi2MnB trigonal pyramid. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn+2.25+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate 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 to one Li1+, two Mn+2.25+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.25+, and one B3+ atom. In the nineteenth 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 twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.25+ and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar 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 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.25+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaLiH4C2O5 by Materials Project

NaLiC2H4O5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share a cornercorner with one LiO4 tetrahedra, edges with four NaO6 octahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.38–2.52 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share a cornercorner with one LiO4 tetrahedra, edges with four NaO6 octahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.39–2.52 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share edges with two NaO6 octahedra. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two NaO6 octahedra. The corner-sharing octahedra tilt angles range from 74–75°. There are a spread of Li–O bond distances ranging from 1.93–2.03 Å. There are four inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.12 Å. Both C–O bond lengths are 1.27 Å. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. In the third C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the fourth C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one C2+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one C2+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one C2+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Li1+, and one C2+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one C2+ atom. In the seventh O2- site, O2- is bonded in a distorted tetrahedral geometry to two Na1+, one Li1+, and one C2+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one C2+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Li1+, and two H1+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Li1+, and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3TiF6 by Materials Project

Li3TiF6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.98–2.65 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two LiF6 octahedra, corners with four TiF6 octahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Li–F bond distances ranging from 1.88–1.94 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.94–2.58 Å. In the fourth Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share a cornercorner with one LiF6 octahedra, corners with two TiF6 octahedra, a cornercorner with one LiF4 tetrahedra, an edgeedge with one LiF6 octahedra, and edges with two equivalent TiF6 octahedra. The corner-sharing octahedra tilt angles range from 19–53°. There are a spread of Li–F bond distances ranging from 1.94–2.37 Å. In the fifth Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with two equivalent TiF6 octahedra, corners with two equivalent LiF4 tetrahedra, and edges with two equivalent TiF6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Li–F bond distances ranging from 1.97–2.28 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with two LiF6 octahedra, corners with three equivalent LiF4 tetrahedra, and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 19–53°. There are a spread of Ti–F bond distances ranging from 1.94–2.05 Å. In the second Ti3+ site, Ti3+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with two equivalent LiF4 tetrahedra, and edges with two equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ti–F bond distances ranging from 1.92–2.04 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and one Ti3+ atom to form a mixture of distorted edge and corner-sharing FLi3Ti tetrahedra. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Ti3+ atom. In the third F1- site, F1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Ti3+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Ti3+ atom. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Ti3+ atom. In the sixth F1- site, F1- is bonded to three Li1+ and one Ti3+ atom to form a mixture of distorted edge and corner-sharing FLi3Ti trigonal pyramids. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Ti3+ atom. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Ti3+ atom. In the ninth F1- site, F1- is bonded to three Li1+ and one Ti3+ atom to form distorted corner-sharing FLi3Ti tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaNb7O12 by Materials Project

LaNb7O12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.93 Å. There are seven inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing NbO5 square pyramids. There are a spread of Nb–O bond distances ranging from 2.07–2.23 Å. In the second Nb3+ site, Nb3+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two equivalent NbO6 octahedra, corners with seven NbO5 square pyramids, and an edgeedge with one NbO5 square pyramid. The corner-sharing octahedra tilt angles range from 3–46°. There are a spread of Nb–O bond distances ranging from 2.08–2.26 Å. In the third Nb3+ site, Nb3+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with six NbO5 square pyramids, an edgeedge with one NbO6 octahedra, and an edgeedge with one NbO5 square pyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Nb–O bond distances ranging from 2.09–2.18 Å. In the fourth Nb3+ site, Nb3+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing NbO5 square pyramids. There are a spread of Nb–O bond distances ranging from 2.05–2.28 Å. In the fifth Nb3+ site, Nb3+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with six NbO5 square pyramids, an edgeedge with one NbO6 octahedra, and an edgeedge with one NbO5 square pyramid. The corner-sharing octahedral tilt angles are 46°. There are a spread of Nb–O bond distances ranging from 2.09–2.19 Å. In the sixth Nb3+ site, Nb3+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two equivalent NbO6 octahedra and corners with seven NbO5 square pyramids. The corner-sharing octahedra tilt angles range from 9–44°. There are a spread of Nb–O bond distances ranging from 2.10–2.21 Å. In the seventh Nb3+ site, Nb3+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with six NbO5 square pyramids, and edges with two NbO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 1.99–2.12 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one La3+ and three Nb3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one La3+ and three Nb3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one La3+ and three Nb3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+ and three Nb3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one La3+ and three Nb3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Nb3+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent Nb3+ atoms. In the ninth O2- site, O2- is bonded in a see-saw-like geometry to four Nb3+ atoms. In the tenth O2- site, O2- is bonded in a square co-planar geometry to four Nb3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to one La3+ and three Nb3+ atoms. In the twelfth O2- site, O2- is bonded in a T-shaped geometry to three Nb3+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Nb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Si(O2F)2 by Materials Project

Mg3SiO4F2 is beta indium sulfide-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- and two equivalent F1- atoms to form MgO4F2 octahedra that share corners with six MgO4F2 octahedra, corners with two equivalent SiO4 tetrahedra, edges with three MgO4F2 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Mg–O bond distances ranging from 2.02–2.19 Å. There are one shorter (2.01 Å) and one longer (2.05 Å) Mg–F bond lengths. In the second Mg2+ site, Mg2+ is bonded to four O2- and two equivalent F1- atoms to form MgO4F2 octahedra that share corners with eight equivalent MgO4F2 octahedra, corners with two equivalent SiO4 tetrahedra, edges with two equivalent MgO4F2 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Mg–O bond distances ranging from 2.05–2.23 Å. Both Mg–F bond lengths are 2.04 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six MgO4F2 octahedra and edges with three MgO4F2 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. F1- is bonded in a distorted trigonal planar geometry to three Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg10Ge3(H2O9)2 by Materials Project

Mg10Ge3(H2O9)2 crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. there are seven inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent GeO4 tetrahedra, edges with two equivalent GeO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Mg–O bond distances ranging from 2.08–2.19 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one GeO6 octahedra, corners with four MgO6 octahedra, a cornercorner with one GeO4 tetrahedra, an edgeedge with one GeO6 octahedra, and edges with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–55°. There are a spread of Mg–O bond distances ranging from 2.05–2.23 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with five MgO6 octahedra, corners with two equivalent GeO4 tetrahedra, an edgeedge with one GeO6 octahedra, and edges with five MgO6 octahedra. The corner-sharing octahedra tilt angles range from 6–55°. There are a spread of Mg–O bond distances ranging from 2.01–2.26 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent GeO4 tetrahedra, edges with two equivalent GeO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 6–17°. There are a spread of Mg–O bond distances ranging from 2.09–2.18 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four equivalent GeO4 tetrahedra, an edgeedge with one GeO6 octahedra, and edges with five MgO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Mg–O bond distances ranging from 2.08–2.17 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with five MgO6 octahedra, corners with two equivalent GeO4 tetrahedra, an edgeedge with one GeO6 octahedra, and edges with five MgO6 octahedra. The corner-sharing octahedra tilt angles range from 5–55°. There are a spread of Mg–O bond distances ranging from 2.01–2.27 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four equivalent GeO4 tetrahedra, an edgeedge with one GeO6 octahedra, and edges with five MgO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Mg–O bond distances ranging from 2.08–2.18 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with two equivalent MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There is four shorter (1.91 Å) and two longer (2.03 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There is one shorter (1.79 Å) and three longer (1.80 Å) Ge–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ and one Ge4+ atom to form OMg5Ge octahedra that share a cornercorner with one OMg5Ge octahedra, a cornercorner with one OMg3Ge trigonal pyramid, an edgeedge with one OMg5Ge octahedra, edges with six OMg4Ge square pyramids, and an edgeedge with one OMg3Ge trigonal pyramid. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Mg2+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Mg2+ and one H1+ atom. In the seventh O2- site, O2- is bonded to three Mg2+ and one Ge4+ atom to form distorted OMg3Ge trigonal pyramids that share a cornercorner with one OMg5Ge octahedra, an edgeedge with one OMg5Ge octahedra, and edges with two OMg4Ge square pyramids. The corner-sharing octahedral tilt angles are 3°. In the eighth O2- site, O2- is bonded to four Mg2+ and one Ge4+ atom to form OMg4Ge square pyramids that share corners with two OMg4Ge square pyramids, edges with three equivalent OMg5Ge octahedra, edges with two OMg4Ge square pyramids, and an edgeedge with one OMg3Ge trigonal pyramid. In the ninth O2- site, O2- is bonded to four Mg2+ and one Ge4+ atom to form OMg4Ge square pyramids that share corners with two OMg4Ge square pyramids, edges with three equivalent OMg5Ge octahedra, edges with two OMg4Ge square pyramids, and an edgeedge with one OMg3Ge trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbAg4I5 by Materials Project

RbAg4I5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Rb–I bond distances ranging from 3.55–4.43 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Rb–I bond distances ranging from 3.64–4.31 Å. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Rb–I bond distances ranging from 3.54–4.15 Å. In the fourth Rb1+ site, Rb1+ is bonded to six I1- atoms to form distorted RbI6 octahedra that share edges with two AgAgI4 tetrahedra. There are a spread of Rb–I bond distances ranging from 3.67–3.88 Å. There are sixteen inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.86–3.17 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.82–3.08 Å. In the third Ag1+ site, Ag1+ is bonded in a trigonal planar geometry to three I1- atoms. There are a spread of Ag–I bond distances ranging from 2.76–2.83 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two Ag1+ and four I1- atoms. There are one shorter (2.94 Å) and one longer (2.98 Å) Ag–Ag bond lengths. There are a spread of Ag–I bond distances ranging from 2.83–3.04 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three I1- atoms. There are a spread of Ag–I bond distances ranging from 2.77–2.86 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+ and four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.83–3.26 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.82–3.18 Å. In the eighth Ag1+ site, Ag1+ is bonded to one Ag1+ and four I1- atoms to form distorted AgAgI4 tetrahedra that share a cornercorner with one AgI4 tetrahedra, a cornercorner with one IRb2Ag2 trigonal pyramid, and an edgeedge with one RbI6 octahedra. There are a spread of Ag–I bond distances ranging from 2.84–3.01 Å. In the ninth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.78–3.08 Å. In the tenth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.78–3.19 Å. In the eleventh Ag1+ site, Ag1+ is bonded to four I1- atoms to form distorted AgI4 tetrahedra that share a cornercorner with one AgAgI4 tetrahedra and an edgeedge with one RbI6 octahedra. There are a spread of Ag–I bond distances ranging from 2.81–3.07 Å. In the twelfth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three I1- atoms. There are a spread of Ag–I bond distances ranging from 2.73–2.93 Å. In the thirteenth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three I1- atoms. There are a spread of Ag–I bond distances ranging from 2.74–2.96 Å. In the fourteenth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.79–3.52 Å. In the fifteenth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.77–3.14 Å. In the sixteenth Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three I1- atoms. There are a spread of Ag–I bond distances ranging from 2.77–2.89 Å. There are twenty inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Ag1+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to two Rb1+ and three Ag1+ atoms. In the third I1- site, I1- is bonded in a 4-coordinate geometry to two Rb1+ and two Ag1+ atoms. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to two Rb1+ and two Ag1+ atoms. In the fifth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Ag1+ atoms. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to three Ag1+ atoms. In the seventh I1- site, I1- is bonded to two Rb1+ and two Ag1+ atoms to form distorted IRb2Ag2 trigonal pyramids that share a cornercorner with one AgAgI4 tetrahedra. In the eighth I1- site, I1- is bonded in a 3-coordinate geometry to two Rb1+ and one Ag1+ atom. In the ninth I1- site, I1- is bonded in a 4-coordinate geometry to two Rb1+ and two Ag1+ atoms. In the tenth I1- site, I1- is bonded in a distorted T-shaped geometry to three Ag1+ atoms. In the eleventh I1- site, I1- is bonded in a distorted T-shaped geometry to three Ag1+ atoms. In the twelfth I1- site, I1- is bonded in a 4-coordinate geometry to two Rb1+ and three Ag1+ atoms. In the thirteenth I1- site, I1- is bonded in a rectangular see-saw-like geometry to two Rb1+ and two Ag1+ atoms. In the fourteenth I1- site, I1- is bonded in a 4-coordinate geometry to two Rb1+ and two Ag1+ atoms. In the fifteenth I1- site, I1- is bonded in a 4-coordinate geometry to four Ag1+ atoms. In the sixteenth I1- site, I1- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the seventeenth I1- site, I1- is bonded in a 6-coordinate geometry to two Rb1+ and four Ag1+ atoms. In the eighteenth I1- site, I1- is bonded in a 4-coordinate geometry to two Rb1+ and three Ag1+ atoms. In the nineteenth I1- site, I1- is bonded in a 6-coordinate geometry to two Rb1+ and four Ag1+ atoms. In the twentieth I1- site, I1- is bonded in a 4-coordinate geometry to four Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Pr4Br9NO by Materials Project

Na2Pr4NOBr9 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Br1- atoms to form a mixture of distorted edge and corner-sharing NaBr6 pentagonal pyramids. There are a spread of Na–Br bond distances ranging from 3.00–3.16 Å. In the second Na1+ site, Na1+ is bonded to six Br1- atoms to form a mixture of distorted edge and corner-sharing NaBr6 pentagonal pyramids. There are a spread of Na–Br bond distances ranging from 2.98–3.18 Å. There are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to one N3-, one O2-, and six Br1- atoms. The Pr–N bond length is 2.36 Å. The Pr–O bond length is 2.42 Å. There are a spread of Pr–Br bond distances ranging from 3.04–3.25 Å. In the second Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to one N3-, one O2-, and six Br1- atoms. The Pr–N bond length is 2.35 Å. The Pr–O bond length is 2.41 Å. There are a spread of Pr–Br bond distances ranging from 3.00–3.32 Å. In the third Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to one N3-, one O2-, and four Br1- atoms. The Pr–N bond length is 2.31 Å. The Pr–O bond length is 2.42 Å. There are a spread of Pr–Br bond distances ranging from 3.05–3.22 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to one N3-, one O2-, and four Br1- atoms. The Pr–N bond length is 2.36 Å. The Pr–O bond length is 2.36 Å. There are one shorter (3.10 Å) and three longer (3.14 Å) Pr–Br bond lengths. N3- is bonded to four Pr3+ atoms to form NPr4 tetrahedra that share edges with two equivalent OPr4 tetrahedra. O2- is bonded to four Pr3+ atoms to form distorted OPr4 tetrahedra that share edges with two equivalent NPr4 tetrahedra. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two Na1+ and two Pr3+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Na1+ and two Pr3+ atoms. In the third Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to two Na1+ and two Pr3+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the fifth Br1- site, Br1- is bonded in a 4-coordinate geometry to one Na1+ and two Pr3+ atoms. In the sixth Br1- site, Br1- is bonded in a 4-coordinate geometry to one Na1+ and two Pr3+ atoms. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the eighth Br1- site, Br1- is bonded in a distorted see-saw-like geometry to two Na1+ and two Pr3+ atoms. In the ninth Br1- site, Br1- is bonded in a distorted see-saw-like geometry to two Na1+ and two Pr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3H6Rh by Materials Project

Li3RhH6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven H1- atoms. There are a spread of Li–H bond distances ranging from 2.04–2.19 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four H1- atoms. There are a spread of Li–H bond distances ranging from 1.92–2.11 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five H1- atoms. There are a spread of Li–H bond distances ranging from 1.86–2.27 Å. Rh3+ is bonded in an octahedral geometry to six H1- atoms. There are a spread of Rh–H bond distances ranging from 1.64–1.67 Å. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded in a 3-coordinate geometry to two Li1+ and one Rh3+ atom. In the second H1- site, H1- is bonded in a 4-coordinate geometry to three Li1+ and one Rh3+ atom. In the third H1- site, H1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Rh3+ atom. In the fourth H1- site, H1- is bonded in a 3-coordinate geometry to two Li1+ and one Rh3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2FeF4 by Materials Project

Li2FeF4 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with five FeF6 octahedra, corners with three LiF4 tetrahedra, and a cornercorner with one LiF4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 16–71°. There are a spread of Li–F bond distances ranging from 1.84–1.90 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four FeF6 octahedra, corners with two LiF4 tetrahedra, corners with two equivalent LiF4 trigonal pyramids, and an edgeedge with one FeF6 octahedra. The corner-sharing octahedra tilt angles range from 49–65°. There are a spread of Li–F bond distances ranging from 1.84–1.95 Å. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 trigonal pyramids that share corners with three FeF6 octahedra, corners with four LiF4 tetrahedra, and edges with two FeF6 octahedra. The corner-sharing octahedra tilt angles range from 52–64°. There are a spread of Li–F bond distances ranging from 1.84–2.00 Å. In the fourth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four FeF6 octahedra, corners with three LiF4 tetrahedra, a cornercorner with one LiF4 trigonal pyramid, and an edgeedge with one FeF6 octahedra. The corner-sharing octahedra tilt angles range from 52–83°. There are a spread of Li–F bond distances ranging from 1.84–1.95 Å. In the fifth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four FeF6 octahedra, corners with three LiF4 tetrahedra, a cornercorner with one LiF4 trigonal pyramid, and an edgeedge with one FeF6 octahedra. The corner-sharing octahedra tilt angles range from 52–83°. There are a spread of Li–F bond distances ranging from 1.84–1.95 Å. In the sixth Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 trigonal pyramids that share corners with three FeF6 octahedra, corners with four LiF4 tetrahedra, and edges with two FeF6 octahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Li–F bond distances ranging from 1.84–1.99 Å. In the seventh Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four FeF6 octahedra, corners with two LiF4 tetrahedra, corners with two equivalent LiF4 trigonal pyramids, and an edgeedge with one FeF6 octahedra. The corner-sharing octahedra tilt angles range from 49–65°. There are a spread of Li–F bond distances ranging from 1.84–1.94 Å. In the eighth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with five FeF6 octahedra, corners with three LiF4 tetrahedra, and a cornercorner with one LiF4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 16–71°. There are a spread of Li–F bond distances ranging from 1.84–1.89 Å. There are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six F1- atoms to form distorted FeF6 octahedra that share corners with four FeF6 octahedra, corners with eight LiF4 tetrahedra, corners with two LiF4 trigonal pyramids, and an edgeedge with one LiF4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 40–64°. There are a spread of Fe–F bond distances ranging from 2.01–2.42 Å. In the second Fe2+ site, Fe2+ is bonded to six F1- atoms to form distorted FeF6 octahedra that share corners with four FeF6 octahedra, corners with five LiF4 tetrahedra, a cornercorner with one LiF4 trigonal pyramid, edges with two LiF4 tetrahedra, and an edgeedge with one LiF4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 40–64°. There are a spread of Fe–F bond distances ranging from 1.99–2.46 Å. In the third Fe2+ site, Fe2+ is bonded to six F1- atoms to form distorted FeF6 octahedra that share corners with four FeF6 octahedra, corners with five LiF4 tetrahedra, a cornercorner with one LiF4 trigonal pyramid, edges with two LiF4 tetrahedra, and an edgeedge with one LiF4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 40–64°. There are a spread of Fe–F bond distances ranging from 1.99–2.45 Å. In the fourth Fe2+ site, Fe2+ is bonded to six F1- atoms to form distorted FeF6 octahedra that share corners with four FeF6 octahedra, corners with eight LiF4 tetrahedra, corners with two LiF4 trigonal pyramids, and an edgeedge with one LiF4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 40–64°. There are a spread of Fe–F bond distances ranging from 2.01–2.43 Å. There are sixteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Fe2+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Fe2+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Fe2+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal pyramidal geometry to two Li1+ and two Fe2+ atoms. In the fifth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one Fe2+ atom. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Fe2+ atoms. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Fe2+ atoms. In the eighth F1- site, F1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Fe2+ atoms. In the ninth F1- site, F1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Fe2+ atoms. In the tenth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Fe2+ atoms. In the eleventh F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Fe2+ atoms. In the twelfth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one Fe2+ atom. In the thirteenth F1- site, F1- is bonded in a distorted trigonal pyramidal geometry to two Li1+ and two Fe2+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Fe2+ atom. In the fifteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Fe2+ atom. In the sixteenth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Fe2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(WO2)2 by Materials Project

Ca(WO2)2 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine WO6 octahedra. The corner-sharing octahedra tilt angles range from 54–67°. There are three shorter (2.28 Å) and one longer (2.35 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with three equivalent WO4 trigonal pyramids, edges with two CaO6 octahedra, and edges with four WO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.27–2.42 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one WO4 tetrahedra, corners with two equivalent CaO4 tetrahedra, corners with two equivalent WO4 trigonal pyramids, an edgeedge with one CaO6 octahedra, and edges with five WO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.42 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with three equivalent WO4 trigonal pyramids, edges with two CaO6 octahedra, and edges with four WO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.41 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two WO4 trigonal pyramids, edges with two CaO6 octahedra, and edges with four WO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.22–2.49 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with two equivalent WO4 tetrahedra, corners with two equivalent WO4 trigonal pyramids, an edgeedge with one CaO6 octahedra, and edges with five WO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.27–2.41 Å. There are twelve inequivalent W3+ sites. In the first W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one WO4 tetrahedra, corners with two equivalent CaO4 tetrahedra, corners with two equivalent WO4 trigonal pyramids, edges with three CaO6 octahedra, and edges with three WO6 octahedra. There are a spread of W–O bond distances ranging from 2.14–2.21 Å. In the second W3+ site, W3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of W–O bond distances ranging from 1.97–2.07 Å. In the third W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three equivalent CaO4 tetrahedra, corners with three equivalent WO4 tetrahedra, edges with two CaO6 octahedra, and edges with four WO6 octahedra. There are a spread of W–O bond distances ranging from 2.06–2.27 Å. In the fourth W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one WO4 tetrahedra, corners with two equivalent CaO4 tetrahedra, corners with two equivalent WO4 trigonal pyramids, edges with three CaO6 octahedra, and edges with three WO6 octahedra. There are a spread of W–O bond distances ranging from 2.18–2.24 Å. In the fifth W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two WO4 trigonal pyramids, edges with two equivalent WO6 octahedra, and edges with four CaO6 octahedra. There are a spread of W–O bond distances ranging from 2.15–2.24 Å. In the sixth W3+ site, W3+ is bonded to four O2- atoms to form WO4 trigonal pyramids that share corners with six CaO6 octahedra and corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 39–70°. There are a spread of W–O bond distances ranging from 1.97–2.36 Å. In the seventh W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two WO4 trigonal pyramids, edges with two equivalent WO6 octahedra, and edges with four CaO6 octahedra. There are a spread of W–O bond distances ranging from 2.00–2.23 Å. In the eighth W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with two equivalent WO4 tetrahedra, corners with two equivalent WO4 trigonal pyramids, edges with three CaO6 octahedra, and edges with three WO6 octahedra. There are a spread of W–O bond distances ranging from 2.14–2.22 Å. In the ninth W3+ site, W3+ is bonded to four O2- atoms to form WO4 trigonal pyramids that share corners with six CaO6 octahedra and corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 43–79°. There are a spread of W–O bond distances ranging from 2.07–2.35 Å. In the tenth W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with two equivalent WO4 tetrahedra, corners with two equivalent WO4 trigonal pyramids, edges with three CaO6 octahedra, and edges with three WO6 octahedra. There are a spread of W–O bond distances ranging from 2.15–2.26 Å. In the eleventh W3+ site, W3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of W–O bond distances ranging from 1.97–2.04 Å. In the twelfth W3+ site, W3+ is bonded to four O2- atoms to form distorted WO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine WO6 octahedra. The corner-sharing octahedra tilt angles range from 51–75°. There are a spread of W–O bond distances ranging from 2.04–2.53 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two W3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three W3+ atoms. In the third O2- site, O2- is bonded to two Ca2+ and two W3+ atoms to form distorted OCa2W2 tetrahedra that share corners with two OCa2W2 tetrahedra, corners with four OCaW3 trigonal pyramids, and an edgeedge with one OCaW3 tetrahedra. In the fourth O2- site, O2- is bonded to one Ca2+ and three W3+ atoms to form distorted OCaW3 tetrahedra that share corners with two OCa2W2 tetrahedra, corners with four OCaW3 trigonal pyramids, and an edgeedge with one OCa2W2 tetrahedra. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two W3+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three W3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three W3+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two W3+ atoms. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Ca2+ and one W3+ atom. In the tenth O2- site, O2- is bonded to one Ca2+ and three W3+ atoms to form OCaW3 trigonal pyramids that share corners with four OCa2W2 tetrahedra and corners with two OCaW3 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three W3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two W3+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two W3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three W3+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one W3+ atom. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two W3+ atoms. In the seventeenth O2- site, O2- is bonded to two Ca2+ and two W3+ atoms to form distorted OCa2W2 tetrahedra that share corners with two OCa2W2 tetrahedra and corners with four OCaW3 trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a trigonal pyramidal geometry to one Ca2+ and three W3+ atoms. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three W3+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two W3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four W3+ atoms. In the twenty-second O2- site, O2- is bonded to one Ca2+ and three W3+ atoms to form distorted OCaW3 trigonal pyramids that share corners with four OCa2W2 tetrahedra, corners with two OCaW3 trigonal pyramids, and an edgeedge with one OCaW3 trigonal pyramid. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three W3+ atoms. In the twenty-fourth O2- site, O2- is bonded to one Ca2+ and three W3+ atoms to form distorted OCaW3 trigonal pyramids that share corners with four OCa2W2 tetrahedra, corners with two OCaW3 trigonal pyramids, and an edgeedge with one OCaW3 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg7(SiO4)4 by Materials Project

Mg7(SiO4)4 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.28 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.16 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with seven MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.14 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four SiO4 tetrahedra, and edges with five MgO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Mg–O bond distances ranging from 2.07–2.18 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four SiO4 tetrahedra, and edges with six MgO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Mg–O bond distances ranging from 2.05–2.13 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with nine MgO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of Si–O bond distances ranging from 1.63–1.73 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with nine MgO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are a spread of Si–O bond distances ranging from 1.64–1.71 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the second O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the third O site, O is bonded in a 3-coordinate geometry to two Mg and one Si atom. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the fifth O site, O is bonded in a see-saw-like geometry to four Mg atoms. In the sixth O site, O is bonded in a trigonal planar geometry to one Mg and two Si atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two Mg and one Si atom. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4V3Sn3(SbO8)2 by Materials Project

Li4V3Sn3(SbO8)2 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 SbO6 octahedra, corners with four SnO6 octahedra, and corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–68°. There are a spread of Li–O bond distances ranging from 2.04–2.18 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.83–2.04 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 1.85–2.00 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent SbO6 octahedra, corners with four VO6 octahedra, and corners with five SnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–68°. There are a spread of Li–O bond distances ranging from 2.07–2.15 Å. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with four SnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of V–O bond distances ranging from 2.03–2.16 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of V–O bond distances ranging from 2.03–2.16 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of V–O bond distances ranging from 1.91–2.07 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Sn–O bond distances ranging from 2.09–2.15 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Sn–O bond distances ranging from 2.09–2.14 Å. In the third Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Sn–O bond distances ranging from 2.08–2.14 Å. There are two inequivalent Sb+0.50+ sites. In the first Sb+0.50+ site, Sb+0.50+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four VO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Sb–O bond distances ranging from 2.20–2.42 Å. In the second Sb+0.50+ site, Sb+0.50+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four SnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Sb–O bond distances ranging from 2.27–2.36 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one Sn4+, and one Sb+0.50+ atom. In the second O2- site, O2- is bonded to one Li1+, two Sn4+, and one Sb+0.50+ atom to form distorted OLiSn2Sb tetrahedra that share corners with two equivalent OLiVSn2 tetrahedra and corners with two OLiV2Sb trigonal pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, and two Sn4+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one V5+, and two Sn4+ atoms to form distorted OLiVSn2 tetrahedra that share corners with two equivalent OLiSn2Sb tetrahedra, a cornercorner with one OLiV2Sb trigonal pyramid, and an edgeedge with one OLiVSnSb trigonal pyramid. In the fifth O2- site, O2- is bonded to one Li1+, two V5+, and one Sn4+ atom to form distorted OLiV2Sn tetrahedra that share a cornercorner with one OLiVSnSb trigonal pyramid 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 V5+, one Sn4+, and one Sb+0.50+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V5+, one Sn4+, and one Sb+0.50+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V5+, one Sn4+, and one Sb+0.50+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Sn4+, and one Sb+0.50+ atom. In the tenth O2- site, O2- is bonded to one Li1+, two V5+, and one Sb+0.50+ atom to form distorted OLiV2Sb trigonal pyramids that share corners with two OLiSn2Sb tetrahedra and an edgeedge with one OLiV2Sn tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V5+, one Sn4+, and one Sb+0.50+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V5+, one Sn4+, and one Sb+0.50+ atom. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V5+, and one Sn4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one Sn4+, and one Sb+0.50+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two V5+, and one Sb+0.50+ atom. In the sixteenth O2- site, O2- is bonded to one Li1+, one V5+, one Sn4+, and one Sb+0.50+ atom to form distorted OLiVSnSb trigonal pyramids that share corners with two OLiSn2Sb tetrahedra and an edgeedge with one OLiVSn2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr5(CBr4)2 by Materials Project

Pr5(CBr4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to two C+3.50- and five Br1- atoms to form distorted PrC2Br5 pentagonal bipyramids that share a cornercorner with one PrCBr5 octahedra, a cornercorner with one PrC2Br5 pentagonal bipyramid, an edgeedge with one PrC4Br4 hexagonal bipyramid, edges with two PrCBr5 octahedra, an edgeedge with one PrC2Br5 pentagonal bipyramid, a faceface with one PrC4Br4 hexagonal bipyramid, and a faceface with one PrC2Br5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 4°. Both Pr–C bond lengths are 2.63 Å. There are a spread of Pr–Br bond distances ranging from 2.93–3.25 Å. In the second Pr3+ site, Pr3+ is bonded to four C+3.50- and four Br1- atoms to form distorted PrC4Br4 hexagonal bipyramids that share a cornercorner with one PrC4Br4 hexagonal bipyramid, edges with four PrCBr5 octahedra, edges with three PrC2Br5 pentagonal bipyramids, a faceface with one PrC4Br4 hexagonal bipyramid, and faces with two PrC2Br5 pentagonal bipyramids. There are a spread of Pr–C bond distances ranging from 2.70–2.75 Å. There are a spread of Pr–Br bond distances ranging from 3.09–3.21 Å. In the third Pr3+ site, Pr3+ is bonded to one C+3.50- and five Br1- atoms to form distorted PrCBr5 octahedra that share corners with two PrC2Br5 pentagonal bipyramids, edges with two PrC4Br4 hexagonal bipyramids, edges with two PrCBr5 octahedra, and edges with two PrC2Br5 pentagonal bipyramids. The Pr–C bond length is 2.31 Å. There are a spread of Pr–Br bond distances ranging from 2.96–3.27 Å. In the fourth Pr3+ site, Pr3+ is bonded to one C+3.50- and five Br1- atoms to form distorted PrCBr5 octahedra that share a cornercorner with one PrC4Br4 hexagonal bipyramid, a cornercorner with one PrC2Br5 pentagonal bipyramid, edges with two PrC4Br4 hexagonal bipyramids, edges with three PrCBr5 octahedra, and edges with two PrC2Br5 pentagonal bipyramids. The Pr–C bond length is 2.32 Å. There are a spread of Pr–Br bond distances ranging from 2.94–3.26 Å. In the fifth Pr3+ site, Pr3+ is bonded to four C+3.50- and four Br1- atoms to form distorted PrC4Br4 hexagonal bipyramids that share a cornercorner with one PrC4Br4 hexagonal bipyramid, a cornercorner with one PrCBr5 octahedra, edges with four PrCBr5 octahedra, edges with three PrC2Br5 pentagonal bipyramids, a faceface with one PrC4Br4 hexagonal bipyramid, and faces with two PrC2Br5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 6°. There are a spread of Pr–C bond distances ranging from 2.69–2.76 Å. There are a spread of Pr–Br bond distances ranging from 3.07–3.18 Å. In the sixth Pr3+ site, Pr3+ is bonded to two C+3.50- and five Br1- atoms to form distorted PrC2Br5 pentagonal bipyramids that share a cornercorner with one PrCBr5 octahedra, corners with three PrC2Br5 pentagonal bipyramids, edges with two equivalent PrC4Br4 hexagonal bipyramids, edges with three PrCBr5 octahedra, a faceface with one PrC4Br4 hexagonal bipyramid, and a faceface with one PrC2Br5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 5°. There are one shorter (2.60 Å) and one longer (2.61 Å) Pr–C bond lengths. There are a spread of Pr–Br bond distances ranging from 2.95–3.23 Å. In the seventh Pr3+ site, Pr3+ is bonded to two C+3.50- and five Br1- atoms to form distorted PrC2Br5 pentagonal bipyramids that share a cornercorner with one PrCBr5 octahedra, corners with two equivalent PrC2Br5 pentagonal bipyramids, an edgeedge with one PrC4Br4 hexagonal bipyramid, edges with three PrCBr5 octahedra, an edgeedge with one PrC2Br5 pentagonal bipyramid, a faceface with one PrC4Br4 hexagonal bipyramid, and a faceface with one PrC2Br5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 5°. There are one shorter (2.62 Å) and one longer (2.63 Å) Pr–C bond lengths. There are a spread of Pr–Br bond distances ranging from 2.94–3.21 Å. In the eighth Pr3+ site, Pr3+ is bonded to one C+3.50- and five Br1- atoms to form PrCBr5 octahedra that share edges with two PrC4Br4 hexagonal bipyramids, edges with two PrCBr5 octahedra, and edges with four PrC2Br5 pentagonal bipyramids. The Pr–C bond length is 2.31 Å. There are a spread of Pr–Br bond distances ranging from 2.96–3.21 Å. In the ninth Pr3+ site, Pr3+ is bonded to two C+3.50- and five Br1- atoms to form distorted PrC2Br5 pentagonal bipyramids that share a cornercorner with one PrCBr5 octahedra, corners with two PrC2Br5 pentagonal bipyramids, edges with two equivalent PrC4Br4 hexagonal bipyramids, edges with two PrCBr5 octahedra, a faceface with one PrC4Br4 hexagonal bipyramid, and a faceface with one PrC2Br5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 14°. Both Pr–C bond lengths are 2.62 Å. There are a spread of Pr–Br bond distances ranging from 2.88–3.20 Å. In the tenth Pr3+ site, Pr3+ is bonded to one C+3.50- and five Br1- atoms to form distorted PrCBr5 octahedra that share a cornercorner with one PrC2Br5 pentagonal bipyramid, edges with two PrC4Br4 hexagonal bipyramids, edges with two equivalent PrCBr5 octahedra, and edges with two PrC2Br5 pentagonal bipyramids. The Pr–C bond length is 2.32 Å. There are a spread of Pr–Br bond distances ranging from 2.89–3.37 Å. There are four inequivalent C+3.50- sites. In the first C+3.50- site, C+3.50- is bonded in a 6-coordinate geometry to five Pr3+ and one C+3.50- atom. The C–C bond length is 1.41 Å. In the second C+3.50- site, C+3.50- is bonded in a 6-coordinate geometry to five Pr3+ and one C+3.50- atom. The C–C bond length is 1.41 Å. In the third C+3.50- site, C+3.50- is bonded in a 6-coordinate geometry to five Pr3+ and one C+3.50- atom. In the fourth C+3.50- site, C+3.50- is bonded in a 6-coordinate geometry to five Pr3+ and one C+3.50- atom. There are sixteen inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two Pr3+ atoms. In the third Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four Pr3+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the fifth Br1- site, Br1- is bonded in a distorted square co-planar geometry to four Pr3+ atoms. In the sixth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the eighth Br1- site, Br1- is bonded in an L-shaped geometry to two Pr3+ atoms. In the ninth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the tenth Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four Pr3+ atoms. In the eleventh Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Pr3+ atoms. In the twelfth Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Pr3+ atoms. In the thirteenth Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Pr3+ atoms. In the fourteenth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the fifteenth Br1- site, Br1- is bonded in a T-shaped geometry to three Pr3+ atoms. In the sixteenth Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Pr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Co13O28 by Materials Project

Li4Co13O28 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 six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 9–17°. There are a spread of Li–O bond distances ranging from 2.10–2.29 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 10–18°. There are a spread of Li–O bond distances ranging from 2.08–2.29 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 8–15°. There are a spread of Li–O bond distances ranging from 2.09–2.32 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 10–19°. There are a spread of Li–O bond distances ranging from 2.07–2.28 Å. There are thirteen inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four LiO6 octahedra and edges with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are a spread of Co–O bond distances ranging from 1.79–1.97 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO6 octahedra, edges with three LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Co–O bond distances ranging from 1.85–1.91 Å. In the third Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of Co–O bond distances ranging from 1.78–1.94 Å. In the fourth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 12–17°. There are a spread of Co–O bond distances ranging from 1.85–1.94 Å. In the fifth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with two LiO6 octahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.92 Å. In the sixth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO6 octahedra, edges with two LiO6 octahedra, and edges with five CoO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Co–O bond distances ranging from 1.83–1.91 Å. In the seventh Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two LiO6 octahedra, edges with two LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Co–O bond distances ranging from 1.90–1.94 Å. In the eighth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 11–14°. There are a spread of Co–O bond distances ranging from 1.80–1.96 Å. In the ninth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO6 octahedra and edges with six CoO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Co–O bond distances ranging from 1.86–1.92 Å. In the tenth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two LiO6 octahedra, edges with two LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 16–18°. There are a spread of Co–O bond distances ranging from 1.85–1.92 Å. In the eleventh Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two LiO6 octahedra, edges with two LiO6 octahedra, and edges with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Co–O bond distances ranging from 1.81–1.96 Å. In the twelfth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO6 octahedra, edges with two LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Co–O bond distances ranging from 1.87–1.92 Å. In the thirteenth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three LiO6 octahedra, edges with two LiO6 octahedra, and edges with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 9–19°. There are a spread of Co–O bond distances ranging from 1.81–1.93 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two Co4+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co4+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three Co4+ atoms to form OLiCo3 trigonal pyramids that share edges with two OLi2Co3 square pyramids and an edgeedge with one OLiCo3 trigonal pyramid. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co4+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co4+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Co4+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co4+ atoms. In the ninth O2- site, O2- is bonded to two Li1+ and three Co4+ atoms to form OLi2Co3 square pyramids that share a cornercorner with one OLi2Co3 square pyramid and edges with two OLiCo3 trigonal pyramids. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Co4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the fourteenth O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two Co4+ atoms. In the fifteenth O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two Co4+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Co4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the twentieth O2- site, O2- is bonded to two Li1+ and three Co4+ atoms to form OLi2Co3 square pyramids that share a cornercorner with one OLi2Co3 square pyramid, a cornercorner with one OLiCo3 trigonal pyramid, and an edgeedge with one OLiCo3 trigonal pyramid. In the twenty-first O2- site, O2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the twenty-second O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two Co4+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Co4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co4+ atoms. In the twenty-seventh O2- site, O2- is bonded to one Li1+ and three Co4+ atoms to form distorted OLiCo3 trigonal pyramids that share a cornercorner with one OLi2Co3 square pyramid, an edgeedge with one OLi2Co3 square pyramid, and an edgeedge with one OLiCo3 trigonal pyramid. In the twenty-eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Co4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTi2O4 by Materials Project

MgTi2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Mg–O bond distances ranging from 1.99–2.01 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three MgO4 tetrahedra, corners with three TiO4 tetrahedra, and edges with six TiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.14 Å. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–61°. There is two shorter (1.95 Å) and two longer (1.96 Å) Mg–O bond length. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four TiO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.17 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six TiO4 tetrahedra, edges with two MgO6 octahedra, and edges with four equivalent TiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.09–2.15 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six TiO4 tetrahedra, edges with two MgO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.10–2.15 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five TiO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.17 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six TiO4 tetrahedra, edges with two MgO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.09–2.19 Å. There are twelve inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three MgO4 tetrahedra, corners with three TiO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.03–2.13 Å. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent TiO4 tetrahedra, edges with two MgO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.07–2.15 Å. In the third Ti3+ site, Ti3+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with six MgO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Ti–O bond distances ranging from 1.90–1.93 Å. In the fourth Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four TiO4 tetrahedra, edges with three MgO6 octahedra, and edges with three TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.21 Å. In the fifth Ti3+ site, Ti3+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–61°. There is one shorter (1.88 Å) and three longer (1.89 Å) Ti–O bond length. In the sixth Ti3+ site, Ti3+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with six MgO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Ti–O bond distances ranging from 1.87–1.91 Å. In the seventh Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.06–2.15 Å. In the eighth Ti3+ site, Ti3+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with six MgO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–60°. There is two shorter (1.89 Å) and two longer (1.91 Å) Ti–O bond length. In the ninth Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five TiO4 tetrahedra, edges with three MgO6 octahedra, and edges with three TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.05–2.23 Å. In the tenth Ti3+ site, Ti3+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with six MgO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–60°. There is two shorter (1.90 Å) and two longer (1.92 Å) Ti–O bond length. In the eleventh Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent TiO4 tetrahedra, edges with two MgO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.05–2.13 Å. In the twelfth Ti3+ site, Ti3+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Ti–O bond distances ranging from 1.86–1.89 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Ti3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two equivalent Ti3+ atoms. In the third O2- site, O2- is bonded to one Mg2+ and three Ti3+ atoms to form distorted corner-sharing OMgTi3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Ti3+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ti3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ti3+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ti3+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ti3+ atoms. In the tenth O2- site, O2- is bonded to two Mg2+ and two Ti3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Ti2 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ti3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Ti3+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ti3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Mg2+ and three Ti3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ti3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ti3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Ti3+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Ti3+ atoms. In the nineteenth O2- site, O2- is bonded to two Mg2+ and two equivalent Ti3+ atoms to form distorted corner-sharing OMg2Ti2 tetrahedra. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ti3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Ti3+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to four Ti3+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ti3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ti3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2ZnO4 by Materials Project

ZnTi2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TiO4 tetrahedra, corners with three ZnO4 tetrahedra, edges with two equivalent ZnO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.04–2.12 Å. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.06–2.15 Å. In the third Ti3+ site, Ti3+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with six TiO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There is three shorter (1.90 Å) and one longer (1.93 Å) Ti–O bond length. In the fourth Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four TiO4 tetrahedra, edges with three TiO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.98–2.18 Å. In the fifth Ti3+ site, Ti3+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There is one shorter (1.87 Å) and three longer (1.89 Å) Ti–O bond length. In the sixth Ti3+ site, Ti3+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with six TiO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Ti–O bond distances ranging from 1.88–1.90 Å. In the seventh Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four ZnO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.07–2.17 Å. In the eighth Ti3+ site, Ti3+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with six TiO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There is two shorter (1.89 Å) and two longer (1.91 Å) Ti–O bond length. In the ninth Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five TiO4 tetrahedra, edges with three TiO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.04–2.23 Å. In the tenth Ti3+ site, Ti3+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with six TiO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There is two shorter (1.90 Å) and two longer (1.91 Å) Ti–O bond length. In the eleventh Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.05–2.13 Å. In the twelfth Ti3+ site, Ti3+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There is one shorter (1.86 Å) and three longer (1.88 Å) Ti–O bond length. There are eight inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Zn–O bond distances ranging from 1.99–2.03 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with three TiO4 tetrahedra, corners with three ZnO4 tetrahedra, and edges with six TiO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.09–2.19 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There is two shorter (1.97 Å) and two longer (1.98 Å) Zn–O bond length. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four TiO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.09–2.30 Å. In the fifth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six TiO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four equivalent TiO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.09–2.25 Å. In the sixth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six TiO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.11–2.21 Å. In the seventh Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five TiO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.25 Å. In the eighth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six TiO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.11–2.30 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ti3+ and two Zn2+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ti3+ and two Zn2+ atoms. In the third O2- site, O2- is bonded to three Ti3+ and one Zn2+ atom to form distorted corner-sharing OTi3Zn trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ti3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ti3+ and two Zn2+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ti3+ and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ti3+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ti3+ and one Zn2+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ti3+ and one Zn2+ atom. In the tenth O2- site, O2- is bonded to two Ti3+ and two Zn2+ atoms to form a mixture of distorted edge and corner-sharing OTi2Zn2 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ti3+ and one Zn2+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ti3+ and two Zn2+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ti3+ and one Zn2+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Ti3+ and one Zn2+ atom. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ti3+ and one Zn2+ atom. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ti3+ and one Zn2+ atom. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ti3+ and two Zn2+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ti3+ and two Zn2+ atoms. In the nineteenth O2- site, O2- is bonded to two equivalent Ti3+ and two Zn2+ atoms to form distorted corner-sharing OTi2Zn2 tetrahedra. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ti3+ and one Zn2+ atom. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ti3+ and one Zn2+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to four Ti3+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ti3+ and one Zn2+ atom. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ti3+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗