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DOE OSTI2020

Materials Data on Mn4ZnO8 by Materials Project

Mn4ZnO8 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two equivalent ZnO6 octahedra and edges with six MnO6 octahedra. There is four shorter (1.95 Å) and two longer (1.98 Å) Mn–O bond length. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent ZnO6 octahedra and edges with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 15°. All Mn–O bond lengths are 2.15 Å. Zn2+ is bonded to six equivalent O2- atoms to form distorted ZnO6 octahedra that share corners with six equivalent MnO6 octahedra and edges with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 15°. All Zn–O bond lengths are 2.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a see-saw-like geometry to three Mn+3.50+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mn+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgMn4O8 by Materials Project

MgMn4O8 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent O2- atoms to form distorted MgO6 octahedra that share corners with six equivalent MnO6 octahedra and edges with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 14°. All Mg–O bond lengths are 2.12 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two equivalent MgO6 octahedra and edges with six MnO6 octahedra. There is four shorter (1.94 Å) and two longer (1.98 Å) Mn–O bond length. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MgO6 octahedra and edges with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 14°. All Mn–O bond lengths are 2.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mn+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaV4O8 by Materials Project

CaV4O8 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.42 Å. There are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form edge-sharing VO6 octahedra. There is two shorter (1.99 Å) and four longer (2.00 Å) V–O bond length. In the second V+3.50+ site, V+3.50+ is bonded to six equivalent O2- atoms to form edge-sharing VO6 octahedra. All V–O bond lengths are 2.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three V+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent V+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(FeO2)4 by Materials Project

Ca(FeO2)4 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca is bonded in a 6-coordinate geometry to six equivalent O atoms. All Ca–O bond lengths are 2.42 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form edge-sharing FeO6 octahedra. There is four shorter (1.95 Å) and two longer (1.96 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six equivalent O atoms to form edge-sharing FeO6 octahedra. All Fe–O bond lengths are 1.98 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted see-saw-like geometry to one Ca and three Fe atoms. In the second O site, O is bonded in a distorted T-shaped geometry to three equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al5(NiO4)3 by Materials Project

Al5(NiO4)3 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six AlO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with three AlO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.89–2.06 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six AlO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with two equivalent AlO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.92–2.06 Å. There are five inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with five AlO6 octahedra and corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Al–O bond distances ranging from 1.79–1.86 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent AlO6 octahedra and corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Al–O bond distances ranging from 1.78–1.81 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four AlO6 octahedra and corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Al–O bond distances ranging from 1.78–1.81 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra, an edgeedge with one AlO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.03 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra, an edgeedge with one AlO6 octahedra, and edges with four equivalent NiO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.03 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Ni3+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni3+ and one Al3+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Ni3+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ni3+ and three Al3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ni3+ and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ni3+ and two Al3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Ni3+ and two Al3+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Ni3+ and two Al3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni3+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(VS2)4 by Materials Project

Ca(VS2)4 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Ca–S bond lengths are 2.79 Å. There are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six S2- atoms to form edge-sharing VS6 octahedra. There are two shorter (2.37 Å) and four longer (2.39 Å) V–S bond lengths. In the second V+3.50+ site, V+3.50+ is bonded to six equivalent S2- atoms to form edge-sharing VS6 octahedra. All V–S bond lengths are 2.37 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three V+3.50+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent V+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Fe3O8 by Materials Project

Mg2Fe3O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.09–2.23 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form edge-sharing FeO6 octahedra. There is four shorter (1.97 Å) and two longer (2.00 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six O atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.88–1.98 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Mg and two equivalent Fe atoms. In the second O site, O is bonded in a rectangular see-saw-like geometry to one Mg and three Fe atoms. In the third O site, O is bonded to two equivalent Mg and two Fe atoms to form a mixture of distorted edge and corner-sharing OMg2Fe2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al5(CuO4)3 by Materials Project

Al5(CuO4)3 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three equivalent CuO6 octahedra and corners with eight AlO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Cu–O bond distances ranging from 1.86–1.98 Å. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three equivalent CuO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.98–2.11 Å. In the third Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three equivalent CuO6 octahedra and corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 58–63°. There is three shorter (1.95 Å) and one longer (1.96 Å) Cu–O bond length. In the fourth Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with ten AlO6 octahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of Cu–O bond distances ranging from 1.89–2.03 Å. In the fifth Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three equivalent CuO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.01 Å. In the sixth Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with eleven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Cu–O bond distances ranging from 1.86–1.99 Å. There are seven inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with three CuO4 tetrahedra, edges with two CuO6 octahedra, and edges with four equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.01 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with three CuO4 tetrahedra, edges with two CuO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–2.04 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five CuO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.95 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six CuO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.97 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five CuO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.96 Å. In the sixth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO4 tetrahedra, corners with four CuO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.98 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent CuO6 octahedra and corners with seven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Al–O bond distances ranging from 1.80–1.84 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Cu3+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded to one Cu3+ and three Al3+ atoms to form distorted corner-sharing OAl3Cu tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Cu3+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded to two Cu3+ and two equivalent Al3+ atoms to form distorted OAl2Cu2 trigonal pyramids that share a cornercorner with one OAl3Cu tetrahedra, corners with four OAl2Cu2 trigonal pyramids, an edgeedge with one OAl3Cu tetrahedra, and edges with two equivalent OAl2Cu2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu3+ and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the seventh O2- site, O2- is bonded to one Cu3+ and three Al3+ atoms to form distorted OAl3Cu tetrahedra that share corners with five OAl3Cu trigonal pyramids and edges with three OAl2Cu2 trigonal pyramids. In the eighth O2- site, O2- is bonded to two Cu3+ and two Al3+ atoms to form distorted OAl2Cu2 trigonal pyramids that share a cornercorner with one OAl3Cu tetrahedra, corners with five OAl2Cu2 trigonal pyramids, an edgeedge with one OAl3Cu tetrahedra, and edges with two OAl2Cu2 trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Cu3+ and two equivalent Al3+ atoms. In the tenth O2- site, O2- is bonded to one Cu3+ and three Al3+ atoms to form distorted OAl3Cu trigonal pyramids that share corners with two equivalent OAl3Cu tetrahedra, corners with six OAl2Cu2 trigonal pyramids, and an edgeedge with one OAl3Cu trigonal pyramid. In the eleventh O2- site, O2- is bonded to one Cu3+ and three Al3+ atoms to form distorted corner-sharing OAl3Cu trigonal pyramids. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Al3+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one Cu3+ and two equivalent Al3+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to one Cu3+ and two Al3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Cu3+ and three Al3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu3+ and two Al3+ atoms. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to one Cu3+ and two equivalent Al3+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Cu3+ and three Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2Fe3O8 by Materials Project

Fe3Zn2O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form edge-sharing FeO6 octahedra. There are four shorter (1.99 Å) and two longer (2.02 Å) Fe–O bond lengths. In the second Fe site, Fe is bonded to six O atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.03 Å. Zn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Zn–O bond distances ranging from 2.04–2.27 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Fe and one Zn atom. In the second O site, O is bonded in a rectangular see-saw-like geometry to three Fe and one Zn atom. In the third O site, O is bonded to two Fe and two equivalent Zn atoms to form a mixture of distorted edge and corner-sharing OZn2Fe2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al5(FeO4)3 by Materials Project

Fe3Al5O12 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six AlO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent AlO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.01 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six AlO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with three AlO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.10 Å. There are five inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four AlO6 octahedra and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Al–O bond distances ranging from 1.78–1.86 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with five AlO6 octahedra and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Al–O bond distances ranging from 1.76–1.88 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent AlO6 octahedra and corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Al–O bond distances ranging from 1.76–1.82 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra, an edgeedge with one AlO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.04 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra, an edgeedge with one AlO6 octahedra, and edges with four equivalent FeO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.97 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Fe3+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Fe3+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one Al3+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Fe3+ and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Fe3+ and two Al3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+ and two Al3+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Fe3+ and three Al3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+ and two Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Ti3O8 by Materials Project

Mg2Ti3O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.11–2.28 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There is four shorter (1.97 Å) and two longer (1.98 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.09 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Ti4+ atoms. In the third O2- site, O2- is bonded to two equivalent Mg2+ and two Ti4+ atoms to form a mixture of distorted corner and edge-sharing OMg2Ti2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Mo3O8 by Materials Project

Mg2Mo3O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.11–2.34 Å. There are two inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded to six O2- atoms to form edge-sharing MoO6 octahedra. There are four shorter (2.06 Å) and two longer (2.15 Å) Mo–O bond lengths. In the second Mo4+ site, Mo4+ is bonded to six O2- atoms to form edge-sharing MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.02–2.11 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Mg2+ and two equivalent Mo4+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mo4+ atoms. In the third O2- site, O2- is bonded to two equivalent Mg2+ and two Mo4+ atoms to form a mixture of distorted edge and corner-sharing OMg2Mo2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(NiS2)4 by Materials Project

Ca(NiS2)4 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Ca–S bond lengths are 2.80 Å. There are two inequivalent Ni+3.50+ sites. In the first Ni+3.50+ site, Ni+3.50+ is bonded to six S2- atoms to form edge-sharing NiS6 octahedra. There are four shorter (2.27 Å) and two longer (2.28 Å) Ni–S bond lengths. In the second Ni+3.50+ site, Ni+3.50+ is bonded to six equivalent S2- atoms to form edge-sharing NiS6 octahedra. All Ni–S bond lengths are 2.29 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Ni+3.50+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ni+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al5(CoO4)3 by Materials Project

Al5(CoO4)3 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent CoO6 octahedra and corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Co–O bond distances ranging from 1.87–1.92 Å. In the second Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with eleven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Co–O bond distances ranging from 1.83–1.97 Å. In the third Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent CoO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Co–O bond distances ranging from 1.86–2.04 Å. In the fourth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with ten AlO6 octahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of Co–O bond distances ranging from 1.81–1.97 Å. In the fifth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with ten AlO6 octahedra. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Co–O bond distances ranging from 1.81–2.00 Å. In the sixth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with eleven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Co–O bond distances ranging from 1.79–1.96 Å. There are ten inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four CoO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.98 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four CoO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.97 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four CoO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.98 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six CoO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.91–1.94 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six CoO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.98 Å. In the sixth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six CoO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.94 Å. In the seventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five CoO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–1.99 Å. In the eighth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six CoO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.98 Å. In the ninth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five CoO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–1.97 Å. In the tenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five CoO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–1.99 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Co3+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Co3+ and three Al3+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Co3+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Co3+ and two Al3+ atoms. In the fifth O2- site, O2- is bonded to one Co3+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl3Co trigonal pyramids. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Co3+ and two Al3+ atoms. In the seventh O2- site, O2- is bonded to one Co3+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl3Co tetrahedra. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co3+ and two Al3+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Co3+ and three Al3+ atoms. In the tenth O2- site, O2- is bonded to one Co3+ and three Al3+ atoms to form distorted OAl3Co tetrahedra that share corners with three OAl2Co2 trigonal pyramids, an edgeedge with one OAl3Co tetrahedra, and edges with two OAl3Co trigonal pyramids. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Co3+ and two Al3+ atoms. In the twelfth O2- site, O2- is bonded to one Co3+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl3Co trigonal pyramids. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Co3+ and three Al3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co3+ and two Al3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Co3+ and three Al3+ atoms. In the sixteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co3+ and two Al3+ atoms. In the eighteenth O2- site, O2- is bonded to one Co3+ and three Al3+ atoms to form distorted corner-sharing OAl3Co trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Co3+ and three Al3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co3+ and two Al3+ atoms. In the twenty-first O2- site, O2- is bonded to two Co3+ and two Al3+ atoms to form distorted OAl2Co2 trigonal pyramids that share a cornercorner with one OAl3Co tetrahedra, corners with three OAl3Co trigonal pyramids, and edges with three OAl2Co2 trigonal pyramids. In the twenty-second O2- site, O2- is bonded to two Co3+ and two Al3+ atoms to form distorted OAl2Co2 trigonal pyramids that share a cornercorner with one OAl3Co tetrahedra, corners with four OAl3Co trigonal pyramids, and edges with three OAl2Co2 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to one Co3+ and three Al3+ atoms to form distorted OAl3Co trigonal pyramids that share corners with two equivalent OAl3Co trigonal pyramids and edges with three OAl2Co2 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to two Co3+ and two Al3+ atoms to form distorted OAl2Co2 trigonal pyramids that share a cornercorner with one OAl3Co tetrahedra, corners with three OAl3Co trigonal pyramids, and edges with three OAl2Co2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Sn3O8 by Materials Project

Ca2Sn3O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.53 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form edge-sharing SnO6 octahedra. There are four shorter (2.10 Å) and two longer (2.13 Å) Sn–O bond lengths. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form edge-sharing SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.07–2.19 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalent Sn4+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ca2+ and three Sn4+ atoms. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two Sn4+ atoms to form a mixture of distorted edge and corner-sharing OCa2Sn2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Cr3O8 by Materials Project

Mg2Cr3O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.10–2.24 Å. There are two inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form edge-sharing CrO6 octahedra. There is four shorter (1.92 Å) and two longer (1.99 Å) Cr–O bond length. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form edge-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.89–2.01 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Cr4+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cr4+ atoms. In the third O2- site, O2- is bonded to two equivalent Mg2+ and two Cr4+ atoms to form a mixture of distorted corner and edge-sharing OMg2Cr2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Sn3O8 by Materials Project

Mg2Sn3O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.09–2.38 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form edge-sharing SnO6 octahedra. There are four shorter (2.09 Å) and two longer (2.14 Å) Sn–O bond lengths. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form edge-sharing SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.05–2.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Mg2+ and two equivalent Sn4+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Sn4+ atoms. In the third O2- site, O2- is bonded to two equivalent Mg2+ and two Sn4+ atoms to form a mixture of distorted edge and corner-sharing OMg2Sn2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Bi3O8 by Materials Project

Ca2Bi3O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.52 Å. There are two inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded to six O2- atoms to form edge-sharing BiO6 octahedra. There are four shorter (2.38 Å) and two longer (2.41 Å) Bi–O bond lengths. In the second Bi4+ site, Bi4+ is bonded to six O2- atoms to form edge-sharing BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.19–2.30 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalent Bi4+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Bi4+ atoms. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two Bi4+ atoms to form a mixture of distorted edge and corner-sharing OCa2Bi2 tetrahedra.

36 MATERIALS SCIENCE↗