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DOE OSTI2020

Materials Data on La9In(SiS7)3 by Materials Project

La9In(SiS7)3 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are six inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.92–3.17 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.85–3.20 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.90–3.13 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.84–3.20 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.89–3.13 Å. In the sixth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.92–3.17 Å. In3+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.65 Å) and three longer (2.67 Å) In–S bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.12 Å) and three longer (2.15 Å) Si–S bond lengths. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.16 Å. There are fourteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one In3+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four La3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one In3+ atom. The S–In bond length is 2.67 Å. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one In3+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one In3+ atom. The S–In bond length is 2.65 Å. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to four La3+ atoms. In the seventh S2- site, S2- is bonded in a distorted tetrahedral geometry to three La3+ and one Si4+ atom. In the eighth S2- site, S2- is bonded in a distorted tetrahedral geometry to three La3+ and one Si4+ atom. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Si4+ atom. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Si4+ atom. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Si4+ atom. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Si4+ atom. In the thirteenth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Si4+ atom. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2InCuS5 by Materials Project

Nd2CuInS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.88–3.17 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.90–3.15 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent InS6 octahedra, corners with two equivalent CuS4 tetrahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–74°. There are a spread of Cu–S bond distances ranging from 2.27–2.51 Å. In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three equivalent CuS4 tetrahedra and edges with two equivalent InS6 octahedra. There are a spread of In–S bond distances ranging from 2.58–2.78 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to four Nd3+ and one Cu1+ atom to form distorted SNd4Cu trigonal bipyramids that share corners with four equivalent SNd4In square pyramids, corners with six SNd3In2 trigonal bipyramids, edges with two equivalent SNd4In square pyramids, and edges with five SNd4Cu trigonal bipyramids. In the second S2- site, S2- is bonded to three equivalent Nd3+ and two equivalent In3+ atoms to form distorted SNd3In2 trigonal bipyramids that share corners with two equivalent SNd4In square pyramids, corners with nine SNd3In2 trigonal bipyramids, edges with three equivalent SNd4In square pyramids, and edges with six SNd3In2 trigonal bipyramids. In the third S2- site, S2- is bonded to four Nd3+ and one In3+ atom to form distorted SNd4In square pyramids that share corners with six SNd4Cu trigonal bipyramids, edges with two equivalent SNd4In square pyramids, and edges with nine SNd4Cu trigonal bipyramids. In the fourth S2- site, S2- is bonded to three Nd3+ and two equivalent In3+ atoms to form distorted SNd3In2 trigonal bipyramids that share corners with eleven SNd3In2 trigonal bipyramids, edges with four equivalent SNd4In square pyramids, and edges with three SNd3In2 trigonal bipyramids. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Nd3+, three equivalent Cu1+, and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3In2Sb3O14 by Materials Project

Mn3In2Sb3O14 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six SbO6 octahedra and edges with four equivalent InO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There is four shorter (1.97 Å) and two longer (1.98 Å) Mn–O bond length. In the second Mn+2.33+ site, Mn+2.33+ is bonded to eight O2- atoms to form distorted MnO8 hexagonal bipyramids that share edges with four equivalent InO8 hexagonal bipyramids and edges with six SbO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.19–2.52 Å. In the third Mn+2.33+ site, Mn+2.33+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Mn–O bond distances ranging from 2.27–2.52 Å. In3+ is bonded to eight O2- atoms to form distorted InO8 hexagonal bipyramids that share edges with two equivalent MnO8 hexagonal bipyramids, edges with two equivalent InO8 hexagonal bipyramids, edges with two equivalent MnO6 octahedra, and edges with four SbO6 octahedra. There are a spread of In–O bond distances ranging from 2.19–2.50 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent SbO6 octahedra, edges with two equivalent MnO8 hexagonal bipyramids, and edges with four equivalent InO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 49–50°. There is two shorter (1.97 Å) and four longer (2.00 Å) Sb–O bond length. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four SbO6 octahedra, edges with two equivalent MnO8 hexagonal bipyramids, and edges with two equivalent InO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Sb–O bond distances ranging from 1.97–2.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Mn+2.33+ and two equivalent In3+ atoms to form corner-sharing OMn2In2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Mn+2.33+, two equivalent In3+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Mn+2.33+ and two equivalent Sb5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Mn+2.33+, one In3+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Mn+2.33+, one In3+, and two Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In4Ag3(GeSe4)4 by Materials Project

Ag3In4(GeSe4)4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Ag+1.33+ sites. In the first Ag+1.33+ site, Ag+1.33+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with four equivalent InSe4 tetrahedra and corners with four GeSe4 tetrahedra. There are two shorter (2.63 Å) and two longer (2.64 Å) Ag–Se bond lengths. In the second Ag+1.33+ site, Ag+1.33+ is bonded to four equivalent Se2- atoms to form AgSe4 tetrahedra that share corners with four equivalent InSe4 tetrahedra and corners with four equivalent GeSe4 tetrahedra. All Ag–Se bond lengths are 2.64 Å. In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with three AgSe4 tetrahedra and corners with four GeSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.63–2.69 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four equivalent Se2- atoms to form GeSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra and corners with four equivalent InSe4 tetrahedra. All Ge–Se bond lengths are 2.42 Å. In the second Ge4+ site, Ge4+ is bonded to four equivalent Se2- atoms to form GeSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra and corners with four equivalent InSe4 tetrahedra. All Ge–Se bond lengths are 2.43 Å. In the third Ge4+ site, Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with two equivalent AgSe4 tetrahedra and corners with four equivalent InSe4 tetrahedra. There are two shorter (2.39 Å) and two longer (2.45 Å) Ge–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Ag+1.33+, one In3+, and one Ge4+ atom. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Ag+1.33+, one In3+, and one Ge4+ atom. In the third Se2- site, Se2- is bonded in a water-like geometry to one In3+ and one Ge4+ atom. In the fourth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Ag+1.33+, one In3+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaNdInO4 by Materials Project

NdBaInO4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.44 Å. Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.30–2.60 Å. In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 14–20°. There are a spread of In–O bond distances ranging from 2.12–2.36 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Nd3+, and two equivalent In3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent In3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, three equivalent Nd3+, and one In3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2CuAg(SnS4)2 by Materials Project

AgCuIn2(SnS4)2 is Spinel-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with six equivalent InS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. All Ag–S bond lengths are 2.49 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent InS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are two shorter (2.38 Å) and two longer (2.39 Å) Cu–S bond lengths. In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three equivalent AgS4 tetrahedra, corners with three equivalent CuS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four equivalent SnS6 octahedra. There are a spread of In–S bond distances ranging from 2.62–2.68 Å. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three equivalent AgS4 tetrahedra, corners with three equivalent CuS4 tetrahedra, edges with two equivalent SnS6 octahedra, and edges with four equivalent InS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.57–2.66 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ag1+, one In3+, and two equivalent Sn4+ atoms to form a mixture of distorted edge and corner-sharing SInAgSn2 trigonal pyramids. In the second S2- site, S2- is bonded to one Ag1+, two equivalent In3+, and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SIn2AgSn trigonal pyramids. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu1+, one In3+, and two equivalent Sn4+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cu1+, two equivalent In3+, and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4InSbS9 by Materials Project

Pr4InSbS9 crystallizes in the tetragonal P4_32_12 space group. The structure is three-dimensional. there are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to six S2- atoms to form distorted PrS6 pentagonal pyramids that share corners with three equivalent PrS6 pentagonal pyramids, corners with two equivalent InS4 tetrahedra, and edges with three equivalent PrS6 pentagonal pyramids. There are a spread of Pr–S bond distances ranging from 2.84–2.95 Å. In the second Pr3+ site, Pr3+ is bonded to six S2- atoms to form distorted PrS6 pentagonal pyramids that share a cornercorner with one PrS6 pentagonal pyramid, corners with two equivalent InS4 tetrahedra, and edges with three equivalent PrS6 pentagonal pyramids. There are a spread of Pr–S bond distances ranging from 2.85–2.92 Å. In the third Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Pr–S bond distances ranging from 2.82–2.93 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.84–3.18 Å. In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with four PrS6 pentagonal pyramids and a cornercorner with one InS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.48–2.51 Å. Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–2.92 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two Pr3+, one In3+, and one Sb3+ atom. In the second S2- site, S2- is bonded to four Pr3+ atoms to form distorted SPr4 trigonal pyramids that share a cornercorner with one SPr3In tetrahedra, corners with two equivalent SPr4 trigonal pyramids, an edgeedge with one SPr3In tetrahedra, and an edgeedge with one SPr4 trigonal pyramid. In the third S2- site, S2- is bonded to three Pr3+ and one In3+ atom to form a mixture of distorted corner and edge-sharing SPr3In tetrahedra. In the fourth S2- site, S2- is bonded to four Pr3+ atoms to form distorted SPr4 trigonal pyramids that share a cornercorner with one SPr3In tetrahedra, corners with two equivalent SPr4 trigonal pyramids, an edgeedge with one SPr3In tetrahedra, and an edgeedge with one SPr4 trigonal pyramid. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to one Pr3+ and two equivalent Sb3+ atoms. In the sixth S2- site, S2- is bonded in a water-like geometry to two equivalent In3+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to two Pr3+ and one In3+ atom. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Pr3+ atoms. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Sb3+ atom. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Pr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InSbO4 by Materials Project

InSbO4 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. In3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of In–O bond distances ranging from 2.12–2.42 Å. Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Sb–O bond distances ranging from 1.98–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent In3+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent In3+ and one Sb5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one In3+ and two equivalent Sb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one In3+ and two equivalent Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2InCuS5 by Materials Project

Pr2CuInS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.90–3.19 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.91–3.18 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent InS6 octahedra, corners with two equivalent CuS4 tetrahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–74°. There are a spread of Cu–S bond distances ranging from 2.26–2.52 Å. In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three equivalent CuS4 tetrahedra and edges with two equivalent InS6 octahedra. There are a spread of In–S bond distances ranging from 2.57–2.79 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to three Pr3+ and two equivalent In3+ atoms to form distorted SPr3In2 trigonal bipyramids that share corners with two equivalent SPr4Cu square pyramids, corners with nine SPr3In2 trigonal bipyramids, edges with six SPr4In square pyramids, and an edgeedge with one SPr3In2 trigonal bipyramid. In the second S2- site, S2- is bonded to four Pr3+ and one Cu1+ atom to form distorted SPr4Cu square pyramids that share corners with four equivalent SPr4In square pyramids, corners with six SPr3In2 trigonal bipyramids, edges with four SPr4Cu square pyramids, and edges with three SPr3In2 trigonal bipyramids. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Pr3+, three equivalent Cu1+, and one In3+ atom. In the fourth S2- site, S2- is bonded to four Pr3+ and one In3+ atom to form distorted SPr4In square pyramids that share corners with four equivalent SPr4Cu square pyramids, corners with two equivalent SPr3In2 trigonal bipyramids, edges with four SPr4Cu square pyramids, and edges with seven SPr3In2 trigonal bipyramids. In the fifth S2- site, S2- is bonded to three equivalent Pr3+ and two equivalent In3+ atoms to form distorted SPr3In2 trigonal bipyramids that share corners with six SPr4Cu square pyramids, corners with five equivalent SPr3In2 trigonal bipyramids, edges with four SPr4In square pyramids, and edges with five SPr3In2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4InSbS9 by Materials Project

La4InSbS9 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six S2- atoms to form distorted LaS6 pentagonal pyramids that share corners with three equivalent LaS6 pentagonal pyramids, corners with two equivalent InS4 tetrahedra, and edges with three equivalent LaS6 pentagonal pyramids. There are a spread of La–S bond distances ranging from 2.86–2.98 Å. In the second La3+ site, La3+ is bonded to six S2- atoms to form distorted LaS6 pentagonal pyramids that share a cornercorner with one LaS6 pentagonal pyramid, corners with two equivalent InS4 tetrahedra, and edges with three equivalent LaS6 pentagonal pyramids. There are a spread of La–S bond distances ranging from 2.87–2.94 Å. In the third La3+ site, La3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of La–S bond distances ranging from 2.85–2.95 Å. In the fourth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.87–3.22 Å. In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with four LaS6 pentagonal pyramids and a cornercorner with one InS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.47–2.51 Å. Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.47–2.91 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two La3+, one In3+, and one Sb3+ atom. In the second S2- site, S2- is bonded to four La3+ atoms to form distorted SLa4 trigonal pyramids that share a cornercorner with one SLa3In tetrahedra, corners with two equivalent SLa4 trigonal pyramids, an edgeedge with one SLa3In tetrahedra, and an edgeedge with one SLa4 trigonal pyramid. In the third S2- site, S2- is bonded to three La3+ and one In3+ atom to form a mixture of distorted edge and corner-sharing SLa3In tetrahedra. In the fourth S2- site, S2- is bonded to four La3+ atoms to form distorted SLa4 trigonal pyramids that share a cornercorner with one SLa3In tetrahedra, corners with two equivalent SLa4 trigonal pyramids, an edgeedge with one SLa3In tetrahedra, and an edgeedge with one SLa4 trigonal pyramid. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to one La3+ and two equivalent Sb3+ atoms. In the sixth S2- site, S2- is bonded in a water-like geometry to two equivalent In3+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to two La3+ and one In3+ atom. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four La3+ atoms. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Sb3+ atom. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsIn(MoO4)2 by Materials Project

CsIn(MoO4)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Cs–O bond distances ranging from 2.98–3.45 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 28–42°. There are a spread of Mo–O bond distances ranging from 1.75–1.83 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 30–33°. There are a spread of Mo–O bond distances ranging from 1.73–1.84 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.18–2.20 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mo6+, and one In3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Mo6+, and one In3+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one In3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Mo6+, and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbIn(TeO4)2 by Materials Project

NbIn(TeO4)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 25–33°. There are a spread of Nb–O bond distances ranging from 1.85–2.22 Å. In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.18–2.68 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.52 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–2.11 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent In3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent In3+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one In3+ and two equivalent Te4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent In3+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Nb5+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2InCuSe5 by Materials Project

Pr2CuInSe5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 3.06–3.33 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 3.04–3.32 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three equivalent InSe6 octahedra, corners with two equivalent CuSe4 tetrahedra, and edges with two equivalent CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–72°. There are a spread of Cu–Se bond distances ranging from 2.41–2.61 Å. In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with three equivalent CuSe4 tetrahedra and edges with two equivalent InSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.70–2.92 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Pr3+ and one In3+ atom to form distorted SePr4In square pyramids that share corners with six SePr4Cu trigonal bipyramids, edges with two equivalent SePr4In square pyramids, and edges with nine SePr4Cu trigonal bipyramids. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Pr3+, three equivalent Cu1+, and one In3+ atom. In the third Se2- site, Se2- is bonded to four Pr3+ and one Cu1+ atom to form distorted SePr4Cu trigonal bipyramids that share corners with four equivalent SePr4In square pyramids, corners with six SePr3In2 trigonal bipyramids, edges with two equivalent SePr4In square pyramids, and edges with five SePr3In2 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to three Pr3+ and two equivalent In3+ atoms to form distorted SePr3In2 trigonal bipyramids that share corners with eleven SePr3In2 trigonal bipyramids, edges with four equivalent SePr4In square pyramids, and edges with three SePr3In2 trigonal bipyramids. In the fifth Se2- site, Se2- is bonded to three equivalent Pr3+ and two equivalent In3+ atoms to form distorted SePr3In2 trigonal bipyramids that share corners with two equivalent SePr4In square pyramids, corners with nine SePr3In2 trigonal bipyramids, edges with three equivalent SePr4In square pyramids, and edges with six SePr3In2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3In(PO4)2 by Materials Project

Na3In(PO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent InO6 octahedra. There are a spread of Na–O bond distances ranging from 2.33–2.55 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.86 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.92 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of In–O bond distances ranging from 2.16–2.21 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 39–54°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one In3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one In3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one In3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one In3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K10NbInAs6 by Materials Project

K10NbInAs6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are ten inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to five As3- atoms. There are a spread of K–As bond distances ranging from 3.35–3.91 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of K–As bond distances ranging from 3.40–3.69 Å. In the third K1+ site, K1+ is bonded to four As3- atoms to form distorted KAs4 tetrahedra that share corners with three equivalent NbAs4 tetrahedra, corners with five KAs4 tetrahedra, and an edgeedge with one InAs4 tetrahedra. There are a spread of K–As bond distances ranging from 3.31–3.53 Å. In the fourth K1+ site, K1+ is bonded to four As3- atoms to form distorted KAs4 tetrahedra that share corners with two equivalent KAs4 tetrahedra, corners with three equivalent InAs4 tetrahedra, an edgeedge with one KAs4 tetrahedra, and an edgeedge with one NbAs4 tetrahedra. There are a spread of K–As bond distances ranging from 3.30–3.33 Å. In the fifth K1+ site, K1+ is bonded in a 3-coordinate geometry to three As3- atoms. There are a spread of K–As bond distances ranging from 3.36–3.58 Å. In the sixth K1+ site, K1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of K–As bond distances ranging from 3.36–3.71 Å. In the seventh K1+ site, K1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of K–As bond distances ranging from 3.31–3.72 Å. In the eighth K1+ site, K1+ is bonded to four As3- atoms to form distorted KAs4 tetrahedra that share corners with two equivalent InAs4 tetrahedra, corners with three equivalent KAs4 tetrahedra, corners with three equivalent NbAs4 tetrahedra, and an edgeedge with one KAs4 tetrahedra. There are a spread of K–As bond distances ranging from 3.41–3.62 Å. In the ninth K1+ site, K1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of K–As bond distances ranging from 3.31–3.65 Å. In the tenth K1+ site, K1+ is bonded in a distorted see-saw-like geometry to four As3- atoms. There are a spread of K–As bond distances ranging from 3.41–3.52 Å. Nb5+ is bonded to four As3- atoms to form NbAs4 tetrahedra that share corners with six KAs4 tetrahedra, an edgeedge with one KAs4 tetrahedra, and an edgeedge with one InAs4 tetrahedra. There are a spread of Nb–As bond distances ranging from 2.53–2.56 Å. In3+ is bonded to four As3- atoms to form InAs4 tetrahedra that share corners with five KAs4 tetrahedra, an edgeedge with one KAs4 tetrahedra, and an edgeedge with one NbAs4 tetrahedra. There are a spread of In–As bond distances ranging from 2.74–2.83 Å. There are six inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to eight K1+ and one In3+ atom. In the second As3- site, As3- is bonded in a 1-coordinate geometry to eight K1+ and one Nb5+ atom. In the third As3- site, As3- is bonded in a 1-coordinate geometry to six K1+, one Nb5+, and one In3+ atom. In the fourth As3- site, As3- is bonded in a 1-coordinate geometry to five K1+, one Nb5+, and one In3+ atom. In the fifth As3- site, As3- is bonded in a 7-coordinate geometry to seven K1+ and one In3+ atom. In the sixth As3- site, As3- is bonded in a 1-coordinate geometry to six K1+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdInO3 by Materials Project

GdInO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.37–2.61 Å. In the second Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with three equivalent InO5 trigonal bipyramids and edges with three equivalent InO5 trigonal bipyramids. There are a spread of Gd–O bond distances ranging from 2.34–2.49 Å. In3+ is bonded to five O2- atoms to form InO5 trigonal bipyramids that share a cornercorner with one GdO7 pentagonal bipyramid, corners with six equivalent InO5 trigonal bipyramids, and an edgeedge with one GdO7 pentagonal bipyramid. There are a spread of In–O bond distances ranging from 2.11–2.17 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Gd3+ and one In3+ atom to form OGd3In tetrahedra that share corners with ten OGd3In tetrahedra, corners with two equivalent OGdIn3 trigonal pyramids, edges with three equivalent OGd3In tetrahedra, and edges with two equivalent OGdIn3 trigonal pyramids. In the second O2- site, O2- is bonded to three Gd3+ and one In3+ atom to form distorted OGd3In tetrahedra that share corners with ten OGd3In tetrahedra, corners with four equivalent OGdIn3 trigonal pyramids, edges with three equivalent OGd3In tetrahedra, and an edgeedge with one OGdIn3 trigonal pyramid. In the third O2- site, O2- is bonded to one Gd3+ and three equivalent In3+ atoms to form distorted OGdIn3 trigonal pyramids that share corners with six equivalent OGd3In tetrahedra, corners with six equivalent OGdIn3 trigonal pyramids, and edges with three equivalent OGd3In tetrahedra. In the fourth O2- site, O2- is bonded to one Gd3+ and three equivalent In3+ atoms to form distorted OGdIn3 trigonal pyramids that share corners with six equivalent OGd3In tetrahedra, corners with six OGdIn3 trigonal pyramids, and edges with three equivalent OGd3In tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuInO3 by Materials Project

EuInO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Eu–O bond distances ranging from 2.38–2.76 Å. In the second Eu3+ site, Eu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Eu–O bond distances ranging from 2.36–2.64 Å. In3+ is bonded to five O2- atoms to form corner-sharing InO5 trigonal bipyramids. There are a spread of In–O bond distances ranging from 2.11–2.18 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Eu3+ and one In3+ atom to form OEu3In tetrahedra that share corners with ten OEu3In tetrahedra, corners with two equivalent OEuIn3 trigonal pyramids, edges with three equivalent OEu3In tetrahedra, and edges with two equivalent OEuIn3 trigonal pyramids. In the second O2- site, O2- is bonded to three Eu3+ and one In3+ atom to form OEu3In tetrahedra that share corners with ten OEu3In tetrahedra, corners with four equivalent OEuIn3 trigonal pyramids, edges with three equivalent OEu3In tetrahedra, and an edgeedge with one OEuIn3 trigonal pyramid. In the third O2- site, O2- is bonded to one Eu3+ and three equivalent In3+ atoms to form distorted OEuIn3 trigonal pyramids that share corners with six equivalent OEu3In tetrahedra, corners with six equivalent OEuIn3 trigonal pyramids, and edges with three equivalent OEu3In tetrahedra. In the fourth O2- site, O2- is bonded to one Eu3+ and three equivalent In3+ atoms to form distorted OEuIn3 trigonal pyramids that share corners with six equivalent OEu3In tetrahedra, corners with six OEuIn3 trigonal pyramids, and edges with three equivalent OEu3In tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InHSeO4 by Materials Project

InHSeO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is two-dimensional and consists of two InHSeO4 sheets oriented in the (0, 0, 1) direction. In3+ is bonded to six O2- atoms to form distorted edge-sharing InO6 octahedra. There are a spread of In–O bond distances ranging from 2.06–2.55 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.88 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent In3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one In3+, one H1+, and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗