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DOE OSTI2020

Materials Data on NaAl11O17 by Materials Project

NaAl11O17 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are one shorter (2.59 Å) and three longer (2.67 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.57–3.04 Å. There are eighteen inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. There is three shorter (1.90 Å) and three longer (1.92 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.06 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. There is three shorter (1.90 Å) and three longer (1.92 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.06 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.05 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. All Al–O bond lengths are 1.82 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Al–O bond distances ranging from 1.70–1.80 Å. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–55°. There is one shorter (1.69 Å) and three longer (1.78 Å) Al–O bond length. In the ninth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.05 Å. In the tenth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. There is three shorter (1.82 Å) and one longer (1.84 Å) Al–O bond length. In the eleventh Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. All Al–O bond lengths are 1.82 Å. In the twelfth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.05 Å. In the thirteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.05 Å. In the fourteenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There is one shorter (1.69 Å) and three longer (1.79 Å) Al–O bond length. In the fifteenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There is one shorter (1.69 Å) and three longer (1.78 Å) Al–O bond length. In the sixteenth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. There is three shorter (1.82 Å) and one longer (1.84 Å) Al–O bond length. In the seventeenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.06 Å. In the eighteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.03 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Al3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and three Al3+ atoms. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two equivalent Na1+ and two Al3+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Al3+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Al3+ atoms. In the twentieth O2- site, O2- is bonded in a linear geometry to two Al3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted tetrahedral geometry to one Na1+ and three Al3+ atoms. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Na1+ and three Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9(RuO3)10 by Materials Project

Li9(RuO3)10 is beta indium sulfide-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with five LiO6 octahedra and edges with six RuO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Li–O bond distances ranging from 2.20–2.29 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with five LiO6 octahedra and edges with six RuO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Li–O bond distances ranging from 2.19–2.34 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six LiO6 octahedra, corners with six RuO6 octahedra, and faces with two RuO6 octahedra. The corner-sharing octahedra tilt angles range from 37–55°. There are a spread of Li–O bond distances ranging from 2.17–2.27 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four LiO6 octahedra and edges with six RuO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Li–O bond distances ranging from 2.21–2.31 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six LiO6 octahedra, corners with six RuO6 octahedra, and faces with two RuO6 octahedra. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of Li–O bond distances ranging from 2.14–2.28 Å. There are five inequivalent Ru+5.10+ sites. In the first Ru+5.10+ site, Ru+5.10+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with three LiO6 octahedra, edges with three RuO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–42°. There are a spread of Ru–O bond distances ranging from 1.92–2.00 Å. In the second Ru+5.10+ site, Ru+5.10+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three LiO6 octahedra, edges with three LiO6 octahedra, edges with three RuO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Ru–O bond distances ranging from 1.95–2.01 Å. In the third Ru+5.10+ site, Ru+5.10+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two LiO6 octahedra, edges with three LiO6 octahedra, edges with three RuO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Ru–O bond distances ranging from 1.91–2.00 Å. In the fourth Ru+5.10+ site, Ru+5.10+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two LiO6 octahedra, edges with three LiO6 octahedra, edges with three RuO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of Ru–O bond distances ranging from 1.92–2.02 Å. In the fifth Ru+5.10+ site, Ru+5.10+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three LiO6 octahedra, edges with three LiO6 octahedra, and edges with three RuO6 octahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of Ru–O bond distances ranging from 1.94–1.99 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Ru+5.10+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Ru+5.10+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Ru+5.10+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Ru+5.10+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Ru+5.10+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two equivalent Ru+5.10+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Ru+5.10+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ru+5.10+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two equivalent Ru+5.10+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two equivalent Ru+5.10+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Ru+5.10+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Ru+5.10+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Ru+5.10+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Ru+5.10+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Ru+5.10+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga11NO15 by Materials Project

Ga11NO15 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Ga–O bond distances ranging from 1.84–1.95 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six GaO4 tetrahedra and edges with five GaNO5 octahedra. There are a spread of Ga–O bond distances ranging from 1.90–2.11 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Ga–O bond distances ranging from 1.85–1.95 Å. In the fourth Ga3+ site, Ga3+ is bonded to one N3- and five O2- atoms to form GaNO5 octahedra that share corners with six GaO4 tetrahedra and edges with six GaO6 octahedra. The Ga–N bond length is 1.94 Å. There are a spread of Ga–O bond distances ranging from 2.03–2.08 Å. In the fifth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six GaO4 tetrahedra and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.91–2.12 Å. In the sixth Ga3+ site, Ga3+ is bonded to one N3- and five O2- atoms to form GaNO5 octahedra that share corners with six GaO4 tetrahedra and edges with five GaNO5 octahedra. The Ga–N bond length is 1.99 Å. There are a spread of Ga–O bond distances ranging from 1.94–2.18 Å. In the seventh Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six GaO4 tetrahedra and edges with four GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.99–2.04 Å. In the eighth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six GaO4 tetrahedra and edges with five GaNO5 octahedra. There are a spread of Ga–O bond distances ranging from 1.91–2.11 Å. In the ninth Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Ga–O bond distances ranging from 1.85–1.92 Å. In the tenth Ga3+ site, Ga3+ is bonded to one N3- and five O2- atoms to form GaNO5 octahedra that share corners with six GaO4 tetrahedra and edges with six GaO6 octahedra. The Ga–N bond length is 1.94 Å. There are a spread of Ga–O bond distances ranging from 2.01–2.05 Å. In the eleventh Ga3+ site, Ga3+ is bonded to one N3- and three O2- atoms to form corner-sharing GaNO3 tetrahedra. The corner-sharing octahedra tilt angles range from 50–61°. The Ga–N bond length is 1.90 Å. There are a spread of Ga–O bond distances ranging from 1.88–1.95 Å. N3- is bonded to four Ga3+ atoms to form distorted NGa4 trigonal pyramids that share corners with three OGa4 trigonal pyramids. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ga3+ atoms to form distorted OGa4 trigonal pyramids that share corners with two equivalent NGa4 trigonal pyramids and an edgeedge with one OGa4 trigonal pyramid. In the second O2- site, O2- is bonded to four Ga3+ atoms to form distorted OGa4 trigonal pyramids that share a cornercorner with one NGa4 trigonal pyramid and an edgeedge with one OGa4 trigonal pyramid. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ga3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ga3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ga3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ga3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ga3+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ga3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ga3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ga3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr9In7S24 by Materials Project

Cr9In7S24 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with four InS4 tetrahedra, edges with two InS6 octahedra, and edges with four CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.36–2.49 Å. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with four InS4 tetrahedra, edges with two InS6 octahedra, and edges with four CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.36–2.51 Å. In the third Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with four InS4 tetrahedra, edges with two InS6 octahedra, and edges with four CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.37–2.51 Å. In the fourth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with five InS4 tetrahedra, edges with two InS6 octahedra, and edges with four CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.39–2.46 Å. In the fifth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with five InS4 tetrahedra, edges with two InS6 octahedra, and edges with four CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.39–2.46 Å. In the sixth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with four InS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.38–2.49 Å. In the seventh Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with four InS4 tetrahedra, edges with two InS6 octahedra, and edges with four CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.36–2.49 Å. In the eighth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with four InS4 tetrahedra, edges with two InS6 octahedra, and edges with four CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.36–2.50 Å. In the ninth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with four InS4 tetrahedra, edges with two InS6 octahedra, and edges with four CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.37–2.51 Å. There are seven inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with four InS6 octahedra and corners with eight CrS6 octahedra. The corner-sharing octahedra tilt angles range from 57–68°. There are two shorter (2.50 Å) and two longer (2.51 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with four InS6 octahedra and corners with eight CrS6 octahedra. The corner-sharing octahedra tilt angles range from 57–68°. There are two shorter (2.50 Å) and two longer (2.51 Å) In–S bond lengths. In the third In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three InS4 tetrahedra and edges with six CrS6 octahedra. There are a spread of In–S bond distances ranging from 2.57–2.73 Å. In the fourth In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share a cornercorner with one InS6 octahedra and corners with eleven CrS6 octahedra. The corner-sharing octahedra tilt angles range from 57–69°. There are a spread of In–S bond distances ranging from 2.49–2.52 Å. In the fifth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three InS4 tetrahedra and edges with six CrS6 octahedra. There are a spread of In–S bond distances ranging from 2.57–2.73 Å. In the sixth In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share a cornercorner with one InS6 octahedra and corners with eleven CrS6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of In–S bond distances ranging from 2.48–2.52 Å. In the seventh In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four InS4 tetrahedra and edges with six CrS6 octahedra. There are a spread of In–S bond distances ranging from 2.56–2.68 Å. There are twenty-four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Cr3+ and one In3+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to two Cr3+ and one In3+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two Cr3+ and one In3+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two Cr3+ and one In3+ atom. In the fifth S2- site, S2- is bonded to two Cr3+ and two In3+ atoms to form distorted SCr2In2 tetrahedra that share corners with three SCr2In2 tetrahedra, corners with two equivalent SCr3In trigonal pyramids, and edges with three SCr2In2 tetrahedra. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two Cr3+ and one In3+ atom. In the seventh S2- site, S2- is bonded to three Cr3+ and one In3+ atom to form distorted corner-sharing SCr3In trigonal pyramids. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to two Cr3+ and one In3+ atom. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Cr3+ and two In3+ atoms. In the tenth S2- site, S2- is bonded to two Cr3+ and two In3+ atoms to form distorted SCr2In2 tetrahedra that share corners with three SCr2In2 tetrahedra, a cornercorner with one SCr3In trigonal pyramid, and edges with three SCr3In tetrahedra. In the eleventh S2- site, S2- is bonded to three Cr3+ and one In3+ atom to form distorted SCr3In tetrahedra that share corners with two SCr3In tetrahedra, corners with three SCr2In2 trigonal pyramids, and edges with three SCr2In2 tetrahedra. In the twelfth S2- site, S2- is bonded in a 3-coordinate geometry to two Cr3+ and one In3+ atom. In the thirteenth S2- site, S2- is bonded to two Cr3+ and two In3+ atoms to form distorted SCr2In2 tetrahedra that share corners with three SCr2In2 tetrahedra, corners with two equivalent SCr3In trigonal pyramids, and edges with three SCr2In2 tetrahedra. In the fourteenth S2- site, S2- is bonded in a 3-coordinate geometry to two Cr3+ and one In3+ atom. In the fifteenth S2- site, S2- is bonded to two Cr3+ and two In3+ atoms to form distorted SCr2In2 tetrahedra that share corners with three SCr2In2 tetrahedra, a cornercorner with one SCr3In trigonal pyramid, and edges with three SCr2In2 tetrahedra. In the sixteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one In3+ atom. In the seventeenth S2- site, S2- is bonded to three Cr3+ and one In3+ atom to form distorted SCr3In tetrahedra that share corners with two SCr3In tetrahedra, corners with three SCr3In trigonal pyramids, edges with two SCr2In2 tetrahedra, and an edgeedge with one SCr2In2 trigonal pyramid. In the eighteenth S2- site, S2- is bonded to two Cr3+ and two In3+ atoms to form distorted SCr2In2 tetrahedra that share corners with three SCr2In2 tetrahedra, a cornercorner with one SCr3In trigonal pyramid, edges with two SCr3In tetrahedra, and an edgeedge with one SCr2In2 trigonal pyramid. In the nineteenth S2- site, S2- is bonded to three Cr3+ and one In3+ atom to form distorted SCr3In trigonal pyramids that share corners with eight SCr3In tetrahedra and corners with two SCr2In2 trigonal pyramids. In the twentieth S2- site, S2- is bonded to two Cr3+ and two In3+ atoms to form distorted SCr2In2 tetrahedra that share corners with three SCr2In2 tetrahedra, a cornercorner with one SCr3In trigonal pyramid, edges with two SCr3In tetrahedra, and an edgeedge with one SCr2In2 trigonal pyramid. In the twenty-first S2- site, S2- is bonded to two Cr3+ and two In3+ atoms to form a mixture of distorted corner and edge-sharing SCr2In2 trigonal pyramids. In the twenty-second S2- site, S2- is bonded to two Cr3+ and two In3+ atoms to form distorted SCr2In2 tetrahedra that share corners with three SCr2In2 tetrahedra, a cornercorner with one SCr3In trigonal pyramid, and edges with three SCr2In2 tetrahedra. In the twenty-third S2- site, S2- is bonded to three Cr3+ and one In3+ atom to form distorted SCr3In tetrahedra that share corners with two SCr3In tetrahedra, corners with three SCr3In trigonal pyramids, and edges with three SCr2In2 tetrahedra. In the twenty-fourth S2- site, S2- is bonded to two Cr3+ and two In3+ atoms to form distorted SCr2In2 tetrahedra that share corners with three SCr2In2 tetrahedra, a cornercorner with one SCr3In trigonal pyramid, and edges with three SCr2In2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2O3 by Materials Project

Al2O3 is beta indium sulfide-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–61°. There is one shorter (1.80 Å) and three longer (1.81 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent AlO6 octahedra, corners with two equivalent AlO4 tetrahedra, and edges with six AlO6 octahedra. The corner-sharing octahedra tilt angles range from 9–20°. There are a spread of Al–O bond distances ranging from 1.85–2.14 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO4 tetrahedra and edges with seven AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.08 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO4 tetrahedra and edges with seven AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.05 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 10–15°. There are a spread of Al–O bond distances ranging from 1.96–2.01 Å. In the sixth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two AlO4 tetrahedra and edges with eight AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.97 Å. In the seventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent AlO6 octahedra, corners with three equivalent AlO4 tetrahedra, and edges with six AlO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Al–O bond distances ranging from 1.89–2.06 Å. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Al–O bond distances ranging from 1.77–1.82 Å. In the ninth Al3+ site, Al3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.77–1.87 Å. In the tenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two AlO4 tetrahedra and edges with eight AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.96 Å. In the eleventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent AlO6 octahedra, corners with three equivalent AlO4 tetrahedra, and edges with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 13–15°. There are a spread of Al–O bond distances ranging from 1.83–2.20 Å. In the twelfth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two AlO4 tetrahedra and edges with eight AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.98 Å. In the thirteenth Al3+ site, Al3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Al–O bond distances ranging from 1.72–2.47 Å. In the fourteenth Al3+ site, Al3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 9–20°. There are a spread of Al–O bond distances ranging from 1.90–2.14 Å. In the fifteenth Al3+ site, Al3+ is bonded to six O2- atoms to form distorted AlO6 octahedra that share corners with two equivalent AlO4 tetrahedra and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.78–2.25 Å. In the sixteenth Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.09 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to four Al3+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to four Al3+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the seventeenth O2- site, O2- is bonded to four Al3+ atoms to form corner-sharing OAl4 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to four Al3+ atoms to form distorted corner-sharing OAl4 tetrahedra. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-first O2- site, O2- is bonded in a water-like geometry to two Al3+ atoms. In the twenty-second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to four Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2S3 by Materials Project

Al2S3 is beta indium sulfide structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–64°. All Al–S bond lengths are 2.29 Å. In the second Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are one shorter (2.28 Å) and three longer (2.29 Å) Al–S bond lengths. In the third Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with four AlS4 tetrahedra and edges with six AlS6 octahedra. There are a spread of Al–S bond distances ranging from 2.34–2.54 Å. In the fourth Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–64°. All Al–S bond lengths are 2.29 Å. In the fifth Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with four AlS4 tetrahedra and edges with six AlS6 octahedra. There are a spread of Al–S bond distances ranging from 2.34–2.53 Å. In the sixth Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with four AlS4 tetrahedra and edges with six AlS6 octahedra. There are a spread of Al–S bond distances ranging from 2.34–2.53 Å. In the seventh Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–64°. All Al–S bond lengths are 2.29 Å. In the eighth Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with four AlS4 tetrahedra and edges with six AlS6 octahedra. There are a spread of Al–S bond distances ranging from 2.34–2.53 Å. In the ninth Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with four AlS4 tetrahedra and edges with six AlS6 octahedra. There are a spread of Al–S bond distances ranging from 2.34–2.53 Å. In the tenth Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with four AlS4 tetrahedra and edges with six AlS6 octahedra. There are two shorter (2.35 Å) and four longer (2.47 Å) Al–S bond lengths. In the eleventh Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with four AlS4 tetrahedra and edges with six AlS6 octahedra. There are two shorter (2.35 Å) and four longer (2.47 Å) Al–S bond lengths. In the twelfth Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with four AlS4 tetrahedra and edges with six AlS6 octahedra. There are two shorter (2.35 Å) and four longer (2.47 Å) Al–S bond lengths. In the thirteenth Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with four AlS4 tetrahedra and edges with six AlS6 octahedra. There are a spread of Al–S bond distances ranging from 2.34–2.53 Å. In the fourteenth Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with four AlS4 tetrahedra and edges with six AlS6 octahedra. There are a spread of Al–S bond distances ranging from 2.34–2.53 Å. In the fifteenth Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with four AlS4 tetrahedra and edges with six AlS6 octahedra. There are two shorter (2.35 Å) and four longer (2.47 Å) Al–S bond lengths. In the sixteenth Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with four AlS4 tetrahedra and edges with six AlS6 octahedra. There are a spread of Al–S bond distances ranging from 2.34–2.53 Å. There are twenty-four inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the second S2- site, S2- is bonded to four Al3+ atoms to form a mixture of distorted corner and edge-sharing SAl4 tetrahedra. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fourth S2- site, S2- is bonded to four Al3+ atoms to form a mixture of distorted corner and edge-sharing SAl4 tetrahedra. In the fifth S2- site, S2- is bonded to four Al3+ atoms to form a mixture of distorted corner and edge-sharing SAl4 tetrahedra. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the tenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the eleventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twelfth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the thirteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the fourteenth S2- site, S2- is bonded to four Al3+ atoms to form a mixture of distorted corner and edge-sharing SAl4 tetrahedra. In the fifteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the sixteenth S2- site, S2- is bonded to four Al3+ atoms to form a mixture of distorted corner and edge-sharing SAl4 tetrahedra. In the seventeenth S2- site, S2- is bonded to four Al3+ atoms to form a mixture of distorted corner and edge-sharing SAl4 tetrahedra. In the eighteenth S2- site, S2- is bonded to four Al3+ atoms to form a mixture of distorted corner and edge-sharing SAl4 tetrahedra. In the nineteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the twentieth S2- site, S2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the twenty-first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-second S2- site, S2- is bonded to four Al3+ atoms to form a mixture of distorted corner and edge-sharing SAl4 tetrahedra. In the twenty-third S2- site, S2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the twenty-fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2S3 by Materials Project

Al2S3 is beta indium sulfide-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are thirty inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with two equivalent AlS4 tetrahedra and edges with six AlS6 octahedra. There are a spread of Al–S bond distances ranging from 2.38–2.52 Å. In the second Al3+ site, Al3+ is bonded to six S2- atoms to form edge-sharing AlS6 octahedra. There are three shorter (2.42 Å) and three longer (2.43 Å) Al–S bond lengths. In the third Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share a cornercorner with one AlS4 tetrahedra and edges with six AlS6 octahedra. There are a spread of Al–S bond distances ranging from 2.39–2.53 Å. In the fourth Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with three equivalent AlS4 tetrahedra and edges with six AlS6 octahedra. There are three shorter (2.36 Å) and three longer (2.54 Å) Al–S bond lengths. In the fifth Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with three AlS4 tetrahedra and edges with six AlS6 octahedra. There are a spread of Al–S bond distances ranging from 2.33–2.58 Å. In the sixth Al3+ site, Al3+ is bonded to six S2- atoms to form distorted AlS6 octahedra that share corners with three equivalent AlS4 tetrahedra and edges with six AlS6 octahedra. There are three shorter (2.25 Å) and three longer (2.74 Å) Al–S bond lengths. In the seventh Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with five AlS4 tetrahedra and edges with six AlS6 octahedra. There are a spread of Al–S bond distances ranging from 2.31–2.53 Å. In the eighth Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with six AlS4 tetrahedra and edges with six AlS6 octahedra. There are three shorter (2.39 Å) and three longer (2.46 Å) Al–S bond lengths. In the ninth Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are one shorter (2.28 Å) and three longer (2.33 Å) Al–S bond lengths. In the tenth Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with six AlS4 tetrahedra and edges with six AlS6 octahedra. There are four shorter (2.43 Å) and two longer (2.44 Å) Al–S bond lengths. In the eleventh Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are three shorter (2.28 Å) and one longer (2.30 Å) Al–S bond lengths. In the twelfth Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with six AlS4 tetrahedra and edges with six AlS6 octahedra. All Al–S bond lengths are 2.44 Å. In the thirteenth Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–68°. There are one shorter (2.20 Å) and three longer (2.34 Å) Al–S bond lengths. In the fourteenth Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with six AlS4 tetrahedra and edges with six AlS6 octahedra. All Al–S bond lengths are 2.44 Å. In the fifteenth Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are one shorter (2.26 Å) and three longer (2.31 Å) Al–S bond lengths. In the sixteenth Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are one shorter (2.29 Å) and three longer (2.30 Å) Al–S bond lengths. In the seventeenth Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with six AlS4 tetrahedra and edges with six AlS6 octahedra. There are three shorter (2.43 Å) and three longer (2.44 Å) Al–S bond lengths. In the eighteenth Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with six AlS4 tetrahedra and edges with six AlS6 octahedra. There are a spread of Al–S bond distances ranging from 2.41–2.44 Å. In the nineteenth Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with six AlS4 tetrahedra and edges with six AlS6 octahedra. There are three shorter (2.37 Å) and three longer (2.50 Å) Al–S bond lengths. In the twentieth Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are three shorter (2.29 Å) and one longer (2.30 Å) Al–S bond lengths. In the twenty-first Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. All Al–S bond lengths are 2.29 Å. In the twenty-second Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with four AlS4 tetrahedra and edges with six AlS6 octahedra. There are a spread of Al–S bond distances ranging from 2.28–2.61 Å. In the twenty-third Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are one shorter (2.29 Å) and three longer (2.30 Å) Al–S bond lengths. In the twenty-fourth Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are one shorter (2.20 Å) and three longer (2.31 Å) Al–S bond lengths. In the twenty-fifth Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with three equivalent AlS4 tetrahedra and edges with six AlS6 octahedra. There are three shorter (2.44 Å) and three longer (2.46 Å) Al–S bond lengths. In the twenty-sixth Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with three AlS4 tetrahedra and edges with six AlS6 octahedra. There are a spread of Al–S bond distances ranging from 2.34–2.58 Å. In the twenty-seventh Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are three shorter (2.28 Å) and one longer (2.37 Å) Al–S bond lengths. In the twenty-eighth Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with three equivalent AlS4 tetrahedra and edges with six AlS6 octahedra. There are three shorter (2.37 Å) and three longer (2.51 Å) Al–S bond lengths. In the twenty-ninth Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are three shorter (2.28 Å) and one longer (2.43 Å) Al–S bond lengths. In the thirtieth Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are three shorter (2.30 Å) and one longer (2.34 Å) Al–S bond lengths. There are thirty-six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Al3+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Al3+ atoms. In the sixth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Al3+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Al3+ atoms. In the eighth S2- site, S2- is bonded to four Al3+ atoms to form a mixture of distorted edge and corner-sharing SAl4 tetrahedra. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Al3+ atoms. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the eleventh S2- site, S2- is bonded to four Al3+ atoms to form a mixture of distorted edge and corner-sharing SAl4 trigonal pyramids. In the twelfth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the thirteenth S2- site, S2- is bonded in a distorted trigonal pyramidal geometry to four Al3+ atoms. In the fourteenth S2- site, S2- is bonded to four Al3+ atoms to form a mixture of distorted edge and corner-sharing SAl4 tetrahedra. In the fifteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the sixteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the seventeenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the eighteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the nineteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the twentieth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-fourth S2- site, S2- is bonded to four Al3+ atoms to form a mixture of distorted edge and corner-sharing SAl4 trigonal pyramids. In the twenty-fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Al3+ atoms. In the twenty-eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Al3+ atoms. In the thirtieth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the thirty-first S2- site, S2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the thirty-second S2- site, S2- is bonded to four Al3+ atoms to form a mixture of distorted edge and corner-sharing SAl4 tetrahedra. In the thirty-third S2- site, S2- is bonded to four Al3+ atoms to form corner-sharing SAl4 tetrahedra. In the thirty-fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Al3+ atoms. In the thirty-fifth S2- site, S2- is bonded to four Al3+ atoms to form a mixture of distorted edge and corner-sharing SAl4 trigonal pyramids. In the thirty-sixth S2- site, S2- is bonded to four Al3+ atoms to form a mixture of edge and corner-sharing SAl4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co2S3 by Materials Project

Co2S3 is beta indium sulfide structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to four S2- atoms to form corner-sharing CoS4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–58°. All Co–S bond lengths are 2.13 Å. In the second Co3+ site, Co3+ is bonded to four S2- atoms to form corner-sharing CoS4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–59°. All Co–S bond lengths are 2.13 Å. In the third Co3+ site, Co3+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with four CoS4 tetrahedra and edges with six CoS6 octahedra. There are a spread of Co–S bond distances ranging from 2.20–2.28 Å. In the fourth Co3+ site, Co3+ is bonded to four S2- atoms to form corner-sharing CoS4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–58°. All Co–S bond lengths are 2.13 Å. In the fifth Co3+ site, Co3+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with four CoS4 tetrahedra and edges with six CoS6 octahedra. There are a spread of Co–S bond distances ranging from 2.21–2.29 Å. In the sixth Co3+ site, Co3+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with four CoS4 tetrahedra and edges with six CoS6 octahedra. There are a spread of Co–S bond distances ranging from 2.21–2.28 Å. In the seventh Co3+ site, Co3+ is bonded to four S2- atoms to form corner-sharing CoS4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–58°. All Co–S bond lengths are 2.13 Å. In the eighth Co3+ site, Co3+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with four CoS4 tetrahedra and edges with six CoS6 octahedra. There are a spread of Co–S bond distances ranging from 2.20–2.27 Å. In the ninth Co3+ site, Co3+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with four CoS4 tetrahedra and edges with six CoS6 octahedra. There are a spread of Co–S bond distances ranging from 2.20–2.28 Å. In the tenth Co3+ site, Co3+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with four CoS4 tetrahedra and edges with six CoS6 octahedra. There are a spread of Co–S bond distances ranging from 2.22–2.27 Å. In the eleventh Co3+ site, Co3+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with four CoS4 tetrahedra and edges with six CoS6 octahedra. There are two shorter (2.22 Å) and four longer (2.26 Å) Co–S bond lengths. In the twelfth Co3+ site, Co3+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with four CoS4 tetrahedra and edges with six CoS6 octahedra. There are two shorter (2.22 Å) and four longer (2.26 Å) Co–S bond lengths. In the thirteenth Co3+ site, Co3+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with four CoS4 tetrahedra and edges with six CoS6 octahedra. There are a spread of Co–S bond distances ranging from 2.21–2.29 Å. In the fourteenth Co3+ site, Co3+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with four CoS4 tetrahedra and edges with six CoS6 octahedra. There are a spread of Co–S bond distances ranging from 2.20–2.29 Å. In the fifteenth Co3+ site, Co3+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with four CoS4 tetrahedra and edges with six CoS6 octahedra. There are a spread of Co–S bond distances ranging from 2.22–2.26 Å. In the sixteenth Co3+ site, Co3+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with four CoS4 tetrahedra and edges with six CoS6 octahedra. There are a spread of Co–S bond distances ranging from 2.20–2.29 Å. There are twenty-four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Co3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Co3+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal pyramidal geometry to four Co3+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Co3+ atoms. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Co3+ atoms. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Co3+ atoms. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Co3+ atoms. In the eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three Co3+ atoms. In the ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three Co3+ atoms. In the tenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Co3+ atoms. In the eleventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Co3+ atoms. In the twelfth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Co3+ atoms. In the thirteenth S2- site, S2- is bonded to four Co3+ atoms to form a mixture of distorted edge and corner-sharing SCo4 trigonal pyramids. In the fourteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Co3+ atoms. In the fifteenth S2- site, S2- is bonded to four Co3+ atoms to form a mixture of distorted edge and corner-sharing SCo4 trigonal pyramids. In the sixteenth S2- site, S2- is bonded to four Co3+ atoms to form a mixture of distorted edge and corner-sharing SCo4 trigonal pyramids. In the seventeenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Co3+ atoms. In the eighteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Co3+ atoms. In the nineteenth S2- site, S2- is bonded to four Co3+ atoms to form a mixture of distorted edge and corner-sharing SCo4 trigonal pyramids. In the twentieth S2- site, S2- is bonded in a distorted T-shaped geometry to three Co3+ atoms. In the twenty-first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Co3+ atoms. In the twenty-second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Co3+ atoms. In the twenty-third S2- site, S2- is bonded in a distorted T-shaped geometry to three Co3+ atoms. In the twenty-fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Co3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2Se3 by Materials Project

Al2Se3 is beta indium sulfide structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Se2- atoms to form corner-sharing AlSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are one shorter (2.43 Å) and three longer (2.44 Å) Al–Se bond lengths. In the second Al3+ site, Al3+ is bonded to four Se2- atoms to form corner-sharing AlSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are two shorter (2.43 Å) and two longer (2.44 Å) Al–Se bond lengths. In the third Al3+ site, Al3+ is bonded to four Se2- atoms to form corner-sharing AlSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are two shorter (2.43 Å) and two longer (2.44 Å) Al–Se bond lengths. In the fourth Al3+ site, Al3+ is bonded to six Se2- atoms to form AlSe6 octahedra that share corners with four AlSe4 tetrahedra and edges with six AlSe6 octahedra. There are a spread of Al–Se bond distances ranging from 2.49–2.69 Å. In the fifth Al3+ site, Al3+ is bonded to six Se2- atoms to form AlSe6 octahedra that share corners with four AlSe4 tetrahedra and edges with six AlSe6 octahedra. There are a spread of Al–Se bond distances ranging from 2.48–2.69 Å. In the sixth Al3+ site, Al3+ is bonded to four Se2- atoms to form corner-sharing AlSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are one shorter (2.43 Å) and three longer (2.44 Å) Al–Se bond lengths. In the seventh Al3+ site, Al3+ is bonded to six Se2- atoms to form AlSe6 octahedra that share corners with four AlSe4 tetrahedra and edges with six AlSe6 octahedra. There are a spread of Al–Se bond distances ranging from 2.48–2.69 Å. In the eighth Al3+ site, Al3+ is bonded to six Se2- atoms to form AlSe6 octahedra that share corners with four AlSe4 tetrahedra and edges with six AlSe6 octahedra. There are a spread of Al–Se bond distances ranging from 2.48–2.70 Å. In the ninth Al3+ site, Al3+ is bonded to six Se2- atoms to form AlSe6 octahedra that share corners with four AlSe4 tetrahedra and edges with six AlSe6 octahedra. There are a spread of Al–Se bond distances ranging from 2.49–2.70 Å. In the tenth Al3+ site, Al3+ is bonded to six Se2- atoms to form AlSe6 octahedra that share corners with four AlSe4 tetrahedra and edges with six AlSe6 octahedra. There are a spread of Al–Se bond distances ranging from 2.50–2.61 Å. In the eleventh Al3+ site, Al3+ is bonded to six Se2- atoms to form AlSe6 octahedra that share corners with four AlSe4 tetrahedra and edges with six AlSe6 octahedra. There are a spread of Al–Se bond distances ranging from 2.50–2.62 Å. In the twelfth Al3+ site, Al3+ is bonded to six Se2- atoms to form AlSe6 octahedra that share corners with four AlSe4 tetrahedra and edges with six AlSe6 octahedra. There are a spread of Al–Se bond distances ranging from 2.49–2.69 Å. In the thirteenth Al3+ site, Al3+ is bonded to six Se2- atoms to form AlSe6 octahedra that share corners with four AlSe4 tetrahedra and edges with six AlSe6 octahedra. There are a spread of Al–Se bond distances ranging from 2.50–2.62 Å. In the fourteenth Al3+ site, Al3+ is bonded to six Se2- atoms to form AlSe6 octahedra that share corners with four AlSe4 tetrahedra and edges with six AlSe6 octahedra. There are a spread of Al–Se bond distances ranging from 2.48–2.70 Å. In the fifteenth Al3+ site, Al3+ is bonded to six Se2- atoms to form AlSe6 octahedra that share corners with four AlSe4 tetrahedra and edges with six AlSe6 octahedra. There are two shorter (2.50 Å) and four longer (2.61 Å) Al–Se bond lengths. In the sixteenth Al3+ site, Al3+ is bonded to six Se2- atoms to form AlSe6 octahedra that share corners with four AlSe4 tetrahedra and edges with six AlSe6 octahedra. There are a spread of Al–Se bond distances ranging from 2.49–2.70 Å. There are twenty-four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the second Se2- site, Se2- is bonded to four Al3+ atoms to form a mixture of distorted corner and edge-sharing SeAl4 tetrahedra. In the third Se2- site, Se2- is bonded to four Al3+ atoms to form a mixture of distorted corner and edge-sharing SeAl4 tetrahedra. In the fourth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fifth Se2- site, Se2- is bonded to four Al3+ atoms to form a mixture of distorted corner and edge-sharing SeAl4 tetrahedra. In the sixth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the seventh Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the eighth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the ninth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the tenth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the eleventh Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twelfth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the thirteenth Se2- site, Se2- is bonded to four Al3+ atoms to form a mixture of distorted corner and edge-sharing SeAl4 tetrahedra. In the fourteenth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the fifteenth Se2- site, Se2- is bonded to four Al3+ atoms to form a mixture of distorted corner and edge-sharing SeAl4 tetrahedra. In the sixteenth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the seventeenth Se2- site, Se2- is bonded to four Al3+ atoms to form a mixture of distorted corner and edge-sharing SeAl4 tetrahedra. In the eighteenth Se2- site, Se2- is bonded to four Al3+ atoms to form a mixture of distorted corner and edge-sharing SeAl4 tetrahedra. In the nineteenth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the twentieth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the twenty-first Se2- site, Se2- is bonded to four Al3+ atoms to form a mixture of distorted corner and edge-sharing SeAl4 tetrahedra. In the twenty-second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-third Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the twenty-fourth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na8Ga42O67 by Materials Project

Na8Ga42O67 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Na sites. In the first Na site, Na is bonded to four O atoms to form NaO4 tetrahedra that share corners with twelve GaO6 octahedra. The corner-sharing octahedra tilt angles range from 52–68°. There are a spread of Na–O bond distances ranging from 2.12–2.24 Å. In the second Na site, Na is bonded in a 2-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.43–2.89 Å. In the third Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.87 Å. In the fourth Na site, Na is bonded to four O atoms to form NaO4 tetrahedra that share corners with twelve GaO6 octahedra. The corner-sharing octahedra tilt angles range from 55–69°. There are a spread of Na–O bond distances ranging from 2.18–2.23 Å. In the fifth Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.05–2.51 Å. In the sixth Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.23–2.89 Å. In the seventh Na site, Na is bonded in a 6-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.51–2.97 Å. In the eighth Na site, Na is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Na–O bond distances ranging from 2.15–2.19 Å. There are forty-two inequivalent Ga sites. In the first Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with two NaO4 tetrahedra, corners with four GaO4 tetrahedra, and edges with six GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.86–2.34 Å. In the second Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one GaO4 tetrahedra, corners with two equivalent NaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.95–2.12 Å. In the third Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with three GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.92–2.21 Å. In the fourth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with three GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.91–2.21 Å. In the fifth Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–66°. There are a spread of Ga–O bond distances ranging from 1.87–1.98 Å. In the sixth Ga site, Ga is bonded in a trigonal planar geometry to three O atoms. There are a spread of Ga–O bond distances ranging from 1.79–1.84 Å. In the seventh Ga site, Ga is bonded in a trigonal planar geometry to three O atoms. There are a spread of Ga–O bond distances ranging from 1.79–1.85 Å. In the eighth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with five GaO4 tetrahedra and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.95–2.05 Å. In the ninth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with three GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.94–2.12 Å. In the tenth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with three GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.92–2.14 Å. In the eleventh Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with two equivalent NaO4 tetrahedra, corners with four GaO4 tetrahedra, and edges with six GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.94–2.12 Å. In the twelfth Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–60°. There is three shorter (1.91 Å) and one longer (1.93 Å) Ga–O bond length. In the thirteenth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with three GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.89–2.12 Å. In the fourteenth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with three GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.88–2.22 Å. In the fifteenth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with two equivalent GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.91–2.13 Å. In the sixteenth Ga site, Ga is bonded to four O atoms to form distorted GaO4 tetrahedra that share corners with six GaO6 octahedra and a cornercorner with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Ga–O bond distances ranging from 1.82–1.90 Å. In the seventeenth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with six GaO6 octahedra and a cornercorner with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Ga–O bond distances ranging from 1.82–1.88 Å. In the eighteenth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with five GaO4 tetrahedra and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.90–2.14 Å. In the nineteenth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with five GaO4 tetrahedra and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.91–2.24 Å. In the twentieth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with five GaO4 tetrahedra and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.90–2.23 Å. In the twenty-first Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with six GaO4 tetrahedra and edges with six GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.11 Å. In the twenty-second Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Ga–O bond distances ranging from 1.89–1.92 Å. In the twenty-third Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Ga–O bond distances ranging from 1.81–1.95 Å. In the twenty-fourth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with five GaO4 tetrahedra and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.91–2.17 Å. In the twenty-fifth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with five GaO4 tetrahedra and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.92–2.13 Å. In the twenty-sixth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with five GaO4 tetrahedra and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.09 Å. In the twenty-seventh Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with six GaO6 octahedra and a cornercorner with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of Ga–O bond distances ranging from 1.83–1.94 Å. In the twenty-eighth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with six GaO6 octahedra and a cornercorner with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Ga–O bond distances ranging from 1.81–1.91 Å. In the twenty-ninth Ga site, Ga is bonded to six O atoms to form distorted GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with four GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.89–2.42 Å. In the thirtieth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with four GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.92–2.26 Å. In the thirty-first Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with four GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.93–2.31 Å. In the thirty-second Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Ga–O bond distances ranging from 1.89–2.01 Å. In the thirty-third Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with four GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.92–2.23 Å. In the thirty-fourth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with five GaO4 tetrahedra and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.90–2.21 Å. In the thirty-fifth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with four GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.91–2.24 Å. In the thirty-sixth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with six GaO6 octahedra and a cornercorner with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Ga–O bond distances ranging from 1.81–1.90 Å. In the thirty-seventh Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with six GaO6 octahedra and a cornercorner with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Ga–O bond distances ranging from 1.78–1.96 Å. In the thirty-eighth Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–62°. There is two shorter (1.90 Å) and two longer (1.91 Å) Ga–O bond length. In the thirty-ninth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with two equivalent NaO4 tetrahedra, corners with four GaO4 tetrahedra, and edges with six GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.91–2.11 Å. In the fortieth Ga site, Ga is bonded to six O atoms to form distorted GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with three GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.89–2.33 Å. In the forty-first Ga site, Ga is bonded to six O atoms to form distorted GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with three GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3GaS6 by Materials Project

Cr3GaS6 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twenty-seven inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share a cornercorner with one GaS4 tetrahedra and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.33–2.48 Å. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form edge-sharing CrS6 octahedra. There are three shorter (2.37 Å) and three longer (2.43 Å) Cr–S bond lengths. In the third Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three GaS4 tetrahedra and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.32–2.49 Å. In the fourth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share a cornercorner with one GaS4 tetrahedra and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.33–2.48 Å. In the fifth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent GaS4 tetrahedra and edges with six CrS6 octahedra. There are three shorter (2.28 Å) and three longer (2.54 Å) Cr–S bond lengths. In the sixth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with five GaS4 tetrahedra and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.35–2.45 Å. In the seventh Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three GaS4 tetrahedra and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.32–2.49 Å. In the eighth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent GaS4 tetrahedra and edges with six CrS6 octahedra. There are three shorter (2.30 Å) and three longer (2.50 Å) Cr–S bond lengths. In the ninth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six GaS4 tetrahedra and edges with six CrS6 octahedra. There are three shorter (2.39 Å) and three longer (2.40 Å) Cr–S bond lengths. In the tenth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with five GaS4 tetrahedra and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.35–2.45 Å. In the eleventh Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six GaS4 tetrahedra and edges with six CrS6 octahedra. All Cr–S bond lengths are 2.39 Å. In the twelfth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six GaS4 tetrahedra and edges with six CrS6 octahedra. There are five shorter (2.39 Å) and one longer (2.40 Å) Cr–S bond lengths. In the thirteenth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six GaS4 tetrahedra and edges with six CrS6 octahedra. There are three shorter (2.39 Å) and three longer (2.40 Å) Cr–S bond lengths. In the fourteenth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six GaS4 tetrahedra and edges with six CrS6 octahedra. All Cr–S bond lengths are 2.39 Å. In the fifteenth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six GaS4 tetrahedra and edges with six CrS6 octahedra. There are three shorter (2.39 Å) and three longer (2.40 Å) Cr–S bond lengths. In the sixteenth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six GaS4 tetrahedra and edges with six CrS6 octahedra. There are five shorter (2.39 Å) and one longer (2.40 Å) Cr–S bond lengths. In the seventeenth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six GaS4 tetrahedra and edges with six CrS6 octahedra. All Cr–S bond lengths are 2.40 Å. In the eighteenth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with four GaS4 tetrahedra and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.32–2.47 Å. In the nineteenth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six GaS4 tetrahedra and edges with six CrS6 octahedra. There are three shorter (2.39 Å) and three longer (2.40 Å) Cr–S bond lengths. In the twentieth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six GaS4 tetrahedra and edges with six CrS6 octahedra. There are three shorter (2.38 Å) and three longer (2.41 Å) Cr–S bond lengths. In the twenty-first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three GaS4 tetrahedra and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.31–2.51 Å. In the twenty-second Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with four GaS4 tetrahedra and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.32–2.47 Å. In the twenty-third Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent GaS4 tetrahedra and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.35–2.45 Å. In the twenty-fourth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent GaS4 tetrahedra and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.31–2.50 Å. In the twenty-fifth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three GaS4 tetrahedra and edges with six CrS6 octahedra. There are three shorter (2.34 Å) and three longer (2.49 Å) Cr–S bond lengths. In the twenty-sixth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent GaS4 tetrahedra and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.32–2.50 Å. In the twenty-seventh Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent GaS4 tetrahedra and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.31–2.50 Å. There are twelve inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Ga–S bond distances ranging from 2.32–2.34 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are one shorter (2.29 Å) and three longer (2.34 Å) Ga–S bond lengths. In the third Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are three shorter (2.33 Å) and one longer (2.34 Å) Ga–S bond lengths. In the fourth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Ga–S bond distances ranging from 2.31–2.34 Å. In the fifth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Ga–S bond lengths are 2.33 Å. In the sixth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Ga–S bond lengths are 2.33 Å. In the seventh Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are three shorter (2.33 Å) and one longer (2.34 Å) Ga–S bond lengths. In the eighth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are one shorter (2.30 Å) and three longer (2.34 Å) Ga–S bond lengths. In the ninth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Ga–S bond lengths are 2.33 Å. In the tenth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are three shorter (2.31 Å) and one longer (2.36 Å) Ga–S bond lengths. In the eleventh Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are a spread of Ga–S bond distances ranging from 2.31–2.36 Å. In the twelfth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedra tilt angles range from 60–61°. There are three shorter (2.33 Å) and one longer (2.34 Å) Ga–S bond lengths. There are fifty-four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr3+ atoms. In the second S2- site, S2- is bonded to three Cr3+ and one Ga3+ atom to form distorted corner-sharing SCr3Ga trigonal pyramids. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr3+ atoms. In the fourth S2- site, S2- is bonded to three Cr3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SCr3Ga tetrahedra. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr3+ atoms. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr3+ atoms. In the seventh S2- site, S2- is bonded to three Cr3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SCr3Ga tetrahedra. In the eighth S2- site, S2- is bonded to three Cr3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SCr3Ga tetrahedra. In the ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr3+ atoms. In the tenth S2- site, S2- is bonded to three Cr3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SCr3Ga trigonal pyramids. In the eleventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr3+ atoms. In the twelfth S2- site, S2- is bonded to three Cr3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SCr3Ga trigonal pyramids. In the thirteenth S2- site, S2- is bonded to three Cr3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SCr3Ga trigonal pyramids. In the fourteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr3+ atoms. In the fifteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr3+ atoms. In the sixteenth S2- site, S2- is bonded to three Cr3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SCr3Ga trigonal pyramids. In the seventeenth S2- site, S2- is bonded to three Cr3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SCr3Ga trigonal pyramids. In the eighteenth S2- site, S2- is bonded to three Cr3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SCr3Ga trigonal pyramids. In the nineteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr3+ atoms. In the twentieth S2- site, S2- is bonded to three Cr3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SCr3Ga trigonal pyramids. In the twenty-first S2- site,

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMn4O8 by Materials Project

CaMn4O8 is beta indium sulfide-derived structured and crystallizes in the triclinic P-1 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 2.37–2.42 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 edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.25 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded to one Ca2+ and three Mn+3.50+ atoms to form a mixture of distorted corner and edge-sharing OCaMn3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V5S8 by Materials Project

V5S8 is beta indium sulfide-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent V+3.20+ sites. In the first V+3.20+ site, V+3.20+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of V–S bond distances ranging from 2.29–2.48 Å. In the second V+3.20+ site, V+3.20+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of V–S bond distances ranging from 2.29–2.49 Å. In the third V+3.20+ site, V+3.20+ is bonded to six S2- atoms to form a mixture of face and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are four shorter (2.41 Å) and two longer (2.43 Å) V–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four V+3.20+ atoms to form a mixture of distorted edge and corner-sharing SV4 trigonal pyramids. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three V+3.20+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four V+3.20+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H2S by Materials Project

H2S is alpha U structured and crystallizes in the orthorhombic Pbcm space group. The structure is zero-dimensional and consists of eight hydrogen sulfide molecules. H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.36 Å. S2- is bonded in an L-shaped geometry to two equivalent H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H2S by Materials Project

H2S is alpha Samarium-like structured and crystallizes in the tetragonal I4_1/acd space group. The structure is zero-dimensional and consists of sixteen hydrogen sulfide molecules. H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.35 Å. S2- is bonded in an L-shaped geometry to two equivalent H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrH10(SO4)2 by Materials Project

SrH8SO7H2OS crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of eight hydrogen sulfide molecules; eight water molecules; and two SrH8SO7 sheets oriented in the (1, 0, 0) direction. In each SrH8SO7 sheet, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.85 Å. 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 0.99 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. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fourth 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 fifth 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 sixth 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 seventh 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 eighth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.49 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Sr2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to two equivalent Sr2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Sr2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Mn13O24 by Materials Project

Li4Mn13O24 is beta indium sulfide-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 twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Li–O bond distances ranging from 1.90–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Li–O bond distances ranging from 1.93–2.05 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Li–O bond distances ranging from 2.00–2.09 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Li–O bond distances ranging from 1.98–2.07 Å. There are thirteen inequivalent Mn+3.38+ sites. In the first Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra, corners with three LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–1.99 Å. In the second Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six MnO6 octahedra. There is two shorter (1.94 Å) and four longer (1.96 Å) Mn–O bond length. In the third Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.21 Å. In the fourth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. In the fifth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO4 tetrahedra, corners with three LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.20 Å. In the sixth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.13 Å. In the seventh Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.02 Å. In the eighth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO4 tetrahedra, corners with three LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.21 Å. In the ninth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–1.99 Å. In the tenth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.15 Å. In the eleventh Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra, corners with three LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–1.98 Å. In the twelfth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.12 Å. In the thirteenth Mn+3.38+ site, Mn+3.38+ is bonded to four O2- atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Mn–O bond distances ranging from 1.98–2.03 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.38+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.38+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.38+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.38+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.38+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.38+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.38+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.38+ atoms. In the ninth O2- site, O2- is bonded to one Li1+ and three Mn+3.38+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 trigonal pyramids. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.38+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mn+3.38+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.38+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.38+ atoms. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.38+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the fifteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.38+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.38+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.38+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.38+ atoms. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.38+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mn+3.38+ atoms. In the twenty-first O2- site, O2- is bonded to one Li1+ and three Mn+3.38+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mn+3.38+ atoms. In the twenty-third O2- site, O2- is bonded to one Li1+ and three Mn+3.38+ atoms to form distorted corner-sharing OLiMn3 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mn+3.38+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PH8SN3O by Materials Project

H2PN3H4OH2S crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two hydrogen molecules, two hydrogen sulfide molecules, and two PN3H4O clusters. In each PN3H4O cluster, P5+ is bonded in a distorted tetrahedral geometry to one N3-, two H1+, and one O2- atom. The P–N bond length is 1.57 Å. There is one shorter (1.41 Å) and one longer (1.45 Å) P–H bond length. The P–O bond length is 1.64 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a water-like geometry to one N3- and one O2- atom. The N–N bond length is 1.12 Å. The N–O bond length is 2.93 Å. In the second N3- site, N3- is bonded in a single-bond geometry to one N3- atom. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. The N–H bond length is 1.02 Å. There are four 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 N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. O2- is bonded in a distorted water-like geometry to one P5+, one N3-, and one H1+ atom.

36 MATERIALS SCIENCE↗