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DOE OSTI2020

Materials Data on KNa9In2O8 by Materials Project

KNa9In2O8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.72–2.74 Å. There are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share corners with two equivalent NaO4 tetrahedra, corners with three equivalent InO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, corners with three equivalent NaO4 trigonal pyramids, an edgeedge with one InO4 tetrahedra, edges with two equivalent NaO4 tetrahedra, edges with two equivalent NaO5 trigonal bipyramids, and edges with two equivalent NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.37–2.61 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with three equivalent NaO5 square pyramids, corners with two equivalent NaO4 tetrahedra, corners with two equivalent InO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, corners with four equivalent NaO4 trigonal pyramids, an edgeedge with one InO4 tetrahedra, and edges with two equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.40–2.54 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.68 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two equivalent NaO4 tetrahedra, corners with four InO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, corners with four NaO4 trigonal pyramids, an edgeedge with one NaO5 square pyramid, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.30–2.47 Å. In the fifth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share a cornercorner with one NaO5 square pyramid, corners with two equivalent NaO4 tetrahedra, corners with two InO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, corners with three NaO4 trigonal pyramids, an edgeedge with one NaO5 square pyramid, an edgeedge with one NaO4 tetrahedra, an edgeedge with one InO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.26–2.41 Å. In the sixth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share a cornercorner with one NaO5 square pyramid, a cornercorner with one InO4 tetrahedra, corners with two equivalent NaO4 tetrahedra, corners with three equivalent NaO5 trigonal bipyramids, corners with three NaO4 trigonal pyramids, an edgeedge with one NaO5 square pyramid, an edgeedge with one NaO4 tetrahedra, edges with two equivalent InO4 tetrahedra, an edgeedge with one NaO5 trigonal bipyramid, and edges with two NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.44–2.56 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra, corners with six NaO4 trigonal pyramids, an edgeedge with one NaO5 square pyramid, and edges with four equivalent NaO5 trigonal bipyramids. There are two shorter (2.09 Å) and two longer (2.11 Å) In–O bond lengths. In the second In3+ site, In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with three equivalent NaO5 square pyramids, corners with two equivalent NaO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, corners with four equivalent NaO4 trigonal pyramids, edges with two equivalent NaO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of In–O bond distances ranging from 2.09–2.16 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to six Na1+ and one In3+ atom to form distorted ONa6In pentagonal bipyramids that share corners with four ONa6In pentagonal bipyramids, corners with two equivalent OKNa3In trigonal bipyramids, edges with two equivalent ONa6In pentagonal bipyramids, and a faceface with one OKNa5In pentagonal bipyramid. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one In3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to one K1+, four Na1+, and one In3+ atom. In the fourth O2- site, O2- is bonded to one K1+, five Na1+, and one In3+ atom to form distorted OKNa5In pentagonal bipyramids that share corners with two equivalent ONa6In pentagonal bipyramids, a cornercorner with one OKNa3In trigonal bipyramid, edges with three equivalent OKNa5In pentagonal bipyramids, an edgeedge with one OKNa3In trigonal bipyramid, and a faceface with one ONa6In pentagonal bipyramid. In the fifth O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one In3+ atom. In the sixth O2- site, O2- is bonded to one K1+, three Na1+, and one In3+ atom to form OKNa3In trigonal bipyramids that share corners with six ONa6In pentagonal bipyramids and edges with two equivalent OKNa5In pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2GaBiS6 by Materials Project

In2GaBiS6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent InS6 octahedra, corners with three equivalent GaS4 tetrahedra, and edges with two equivalent InS6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of In–S bond distances ranging from 2.57–2.77 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent InS6 octahedra, edges with four equivalent InS6 octahedra, and edges with two equivalent GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of In–S bond distances ranging from 2.62–2.75 Å. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent InS6 octahedra, corners with two equivalent GaS4 tetrahedra, and edges with two equivalent InS6 octahedra. The corner-sharing octahedra tilt angles range from 63–65°. There are a spread of Ga–S bond distances ranging from 2.27–2.36 Å. Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.68–3.31 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three In3+ and one Ga3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent In3+ and two equivalent Bi3+ atoms. In the third S2- site, S2- is bonded to two equivalent In3+ and three equivalent Bi3+ atoms to form distorted edge-sharing SIn2Bi3 square pyramids. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one In3+ and two equivalent Ga3+ atoms. In the fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent In3+ and one Ga3+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to one In3+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2Cu2SiS6 by Materials Project

Cu2In2SiS6 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra, corners with two equivalent SiS4 tetrahedra, and corners with six InS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.34–2.56 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra, corners with two equivalent SiS4 tetrahedra, and corners with six InS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.36–2.42 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with two equivalent InS4 tetrahedra, corners with two equivalent SiS4 tetrahedra, and corners with six CuS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.52–2.59 Å. In the second In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with two equivalent InS4 tetrahedra, corners with two equivalent SiS4 tetrahedra, and corners with six CuS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.51–2.57 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with four CuS4 tetrahedra and corners with four InS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.11–2.13 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to two Cu1+ and two In3+ atoms to form corner-sharing SIn2Cu2 tetrahedra. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+, one In3+, and one Si4+ atom. In the third S2- site, S2- is bonded to two Cu1+ and two In3+ atoms to form corner-sharing SIn2Cu2 trigonal pyramids. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+, one In3+, and one Si4+ atom. In the fifth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+, one In3+, and one Si4+ atom. In the sixth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+, one In3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2Si(AgS3)2 by Materials Project

Ag2In2SiS6 is Chalcostibite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.59–2.75 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.58–2.69 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with two equivalent InS4 tetrahedra and corners with two equivalent SiS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.50–2.53 Å. In the second In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with two equivalent InS4 tetrahedra and corners with two equivalent SiS4 tetrahedra. There are three shorter (2.52 Å) and one longer (2.56 Å) In–S bond lengths. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with four InS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.13–2.15 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to two Ag1+ and two In3+ atoms to form corner-sharing SIn2Ag2 tetrahedra. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Ag1+, one In3+, and one Si4+ atom. In the third S2- site, S2- is bonded to two Ag1+ and two In3+ atoms to form distorted corner-sharing SIn2Ag2 tetrahedra. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one In3+, and one Si4+ atom. In the fifth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one In3+, and one Si4+ atom. In the sixth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one In3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2Ag2GeS6 by Materials Project

Ag2In2GeS6 is Chalcostibite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.59–2.73 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.59–2.76 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with two equivalent InS4 tetrahedra and corners with two equivalent GeS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.52–2.55 Å. In the second In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with two equivalent InS4 tetrahedra and corners with two equivalent GeS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.51–2.53 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with four InS4 tetrahedra. There are three shorter (2.22 Å) and one longer (2.24 Å) Ge–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to two Ag1+ and two In3+ atoms to form distorted corner-sharing SIn2Ag2 tetrahedra. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one In3+, and one Ge4+ atom. In the third S2- site, S2- is bonded to two Ag1+ and two In3+ atoms to form distorted corner-sharing SIn2Ag2 tetrahedra. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one In3+, and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to one Ag1+, one In3+, and one Ge4+ atom. In the sixth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one In3+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KInSnSe4 by Materials Project

KInSnSe4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.42–3.92 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.47–3.91 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra and corners with two SnSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.59–2.68 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra and corners with two SnSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.59–2.67 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two InSe4 tetrahedra and an edgeedge with one SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.55–2.62 Å. In the second Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two InSe4 tetrahedra and an edgeedge with one SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.55–2.61 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two K1+ and two In3+ atoms. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one K1+, one In3+, and one Sn4+ atom. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two In3+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two K1+, one In3+, and one Sn4+ atom. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to one K1+ and two Sn4+ atoms. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Sn4+ atoms. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to two K1+, one In3+, and one Sn4+ atom. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to one K1+, one In3+, and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3InCl6 by Materials Project

K3InCl6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.19–3.64 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.24–3.82 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.06–3.64 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of In–Cl bond distances ranging from 2.51–2.61 Å. In the second In3+ site, In3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of In–Cl bond distances ranging from 2.53–2.59 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one In3+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one In3+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one In3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one In3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one In3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four K1+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2Si(AgSe3)2 by Materials Project

Ag2In2SiSe6 is Chalcostibite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.71–3.56 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.69–2.77 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra and corners with two equivalent SiSe4 tetrahedra. There are three shorter (2.66 Å) and one longer (2.69 Å) In–Se bond lengths. In the second In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra and corners with two equivalent SiSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.65–2.68 Å. Si4+ is bonded to four Se2- atoms to form SiSe4 tetrahedra that share corners with four InSe4 tetrahedra. There are a spread of Si–Se bond distances ranging from 2.27–2.30 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one In3+, and one Si4+ atom. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one In3+, and one Si4+ atom. In the third Se2- site, Se2- is bonded to two Ag1+ and two In3+ atoms to form corner-sharing SeIn2Ag2 tetrahedra. In the fourth Se2- site, Se2- is bonded to two Ag1+ and two In3+ atoms to form distorted corner-sharing SeIn2Ag2 trigonal pyramids. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Ag1+, one In3+, and one Si4+ atom. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ag1+, one In3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(InS2)2 by Materials Project

ZnIn2S4 crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of one ZnIn2S4 sheet oriented in the (0, 0, 1) direction. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three InS6 octahedra, corners with two equivalent ZnS4 tetrahedra, and corners with four equivalent InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Zn–S bond distances ranging from 2.36–2.42 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent ZnS4 tetrahedra, corners with four equivalent InS4 tetrahedra, and edges with six InS6 octahedra. There are two shorter (2.63 Å) and four longer (2.67 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 three InS6 octahedra, corners with two equivalent InS4 tetrahedra, and corners with four equivalent ZnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are a spread of In–S bond distances ranging from 2.45–2.57 Å. In the third In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent InS4 tetrahedra, corners with four equivalent ZnS4 tetrahedra, and edges with six InS6 octahedra. There are two shorter (2.64 Å) and four longer (2.68 Å) In–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two equivalent In3+ atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent Zn2+ and one In3+ atom. In the third S2- site, S2- is bonded to four In3+ atoms to form a mixture of distorted edge and corner-sharing SIn4 trigonal pyramids. In the fourth S2- site, S2- is bonded to one Zn2+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing SZnIn3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In3AsSe3 by Materials Project

In3Se3As crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form corner-sharing InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.56–2.69 Å. In the second In3+ site, In3+ is bonded to one As3- and three Se2- atoms to form corner-sharing InAsSe3 tetrahedra. The In–As bond length is 2.67 Å. There are one shorter (2.56 Å) and two longer (2.69 Å) In–Se bond lengths. In the third In3+ site, In3+ is bonded to three equivalent As3- and one Se2- atom to form corner-sharing InAs3Se tetrahedra. There are two shorter (2.65 Å) and one longer (2.66 Å) In–As bond lengths. The In–Se bond length is 2.65 Å. As3- is bonded to four In3+ atoms to form corner-sharing AsIn4 tetrahedra. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a water-like geometry to two In3+ atoms. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three equivalent In3+ atoms. In the third Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnInH14O7F5 by Materials Project

ZnInH14O7F5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.08–2.18 Å. In the second Zn2+ site, Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.07–2.21 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in an octahedral geometry to two equivalent O2- and four F1- atoms. Both In–O bond lengths are 2.20 Å. There are two shorter (2.09 Å) and two longer (2.13 Å) In–F bond lengths. In the second In3+ site, In3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of In–F bond distances ranging from 2.08–2.16 Å. There are fourteen 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 single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.68 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.67 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 single-bond geometry to one O2- and one F1- atom. The H–O bond length is 0.99 Å. The H–F bond length is 1.66 Å. In the ninth 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 tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 0.99 Å. The H–F bond length is 1.66 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.61 Å. In the twelfth 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 thirteenth 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 fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one In3+ and two H1+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one In3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one In3+ and one H1+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one In3+ and two H1+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one In3+ and two H1+ atoms. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2WO6 by Materials Project

WIn2O6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with three equivalent InO7 pentagonal bipyramids, and an edgeedge with one InO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of W–O bond distances ranging from 1.82–2.17 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to seven O2- atoms to form distorted InO7 pentagonal bipyramids that share corners with three equivalent WO6 octahedra, an edgeedge with one WO6 octahedra, and edges with three equivalent InO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 13–36°. There are a spread of In–O bond distances ranging from 2.19–2.37 Å. In the second In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.17–2.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent W6+ and two equivalent In3+ atoms to form distorted OIn2W2 trigonal pyramids that share corners with two equivalent OIn4 tetrahedra, an edgeedge with one OIn4 tetrahedra, and edges with two equivalent OIn2W2 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one W6+ and two equivalent In3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one W6+ and two equivalent In3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one W6+ and two equivalent In3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one W6+ and two In3+ atoms. In the sixth O2- site, O2- is bonded to four In3+ atoms to form OIn4 tetrahedra that share corners with two equivalent OIn2W2 trigonal pyramids, edges with two equivalent OIn4 tetrahedra, and an edgeedge with one OIn2W2 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In15SnO24 by Materials Project

In15SnO24 is Spinel-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form distorted InO6 octahedra that share corners with six InO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with five InO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of In–O bond distances ranging from 2.16–2.29 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form distorted InO6 octahedra that share a cornercorner with one SnO6 octahedra, corners with five InO6 octahedra, and edges with six InO6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of In–O bond distances ranging from 2.16–2.26 Å. In the third In3+ site, In3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of In–O bond distances ranging from 2.21–2.24 Å. Sn3+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent InO6 octahedra and edges with six equivalent InO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Sn–O bond lengths are 2.13 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three In3+ and one Sn3+ atom to form a mixture of distorted corner and edge-sharing OIn3Sn trigonal pyramids. In the second O2- site, O2- is bonded to four In3+ atoms to form distorted OIn4 trigonal pyramids that share corners with twelve OIn3Sn trigonal pyramids and edges with four OIn4 trigonal pyramids. In the third O2- site, O2- is bonded to four In3+ atoms to form a mixture of distorted corner and edge-sharing OIn4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four In3+ atoms to form a mixture of distorted corner and edge-sharing OIn4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2In2GeS6 by Materials Project

Li2In2GeS6 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share corners with two equivalent LiS4 tetrahedra, corners with two equivalent GeS4 tetrahedra, and corners with six InS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.56–2.70 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with two equivalent GeS4 tetrahedra, corners with six InS4 tetrahedra, and corners with two equivalent LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.55–2.60 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with two equivalent InS4 tetrahedra, corners with two equivalent GeS4 tetrahedra, corners with three equivalent LiS4 tetrahedra, and corners with three equivalent LiS4 trigonal pyramids. There are a spread of In–S bond distances ranging from 2.50–2.54 Å. In the second In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with two equivalent InS4 tetrahedra, corners with two equivalent GeS4 tetrahedra, corners with three equivalent LiS4 tetrahedra, and corners with three equivalent LiS4 trigonal pyramids. There are a spread of In–S bond distances ranging from 2.51–2.53 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with two equivalent LiS4 tetrahedra, corners with four InS4 tetrahedra, and corners with two equivalent LiS4 trigonal pyramids. There are a spread of Ge–S bond distances ranging from 2.21–2.23 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to two Li1+ and two In3+ atoms to form corner-sharing SLi2In2 tetrahedra. In the second S2- site, S2- is bonded to two Li1+ and two In3+ atoms to form distorted corner-sharing SLi2In2 tetrahedra. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one In3+, and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one In3+, and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one In3+, and one Ge4+ atom. In the sixth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one In3+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2In2SiSe6 by Materials Project

Li2In2SiSe6 is Chalcostibite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.67–2.90 Å. In the second Li1+ site, Li1+ is bonded to four Se2- atoms to form distorted LiSe4 tetrahedra that share corners with two equivalent SiSe4 tetrahedra and corners with six InSe4 tetrahedra. There are a spread of Li–Se bond distances ranging from 2.66–2.71 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra, corners with two equivalent SiSe4 tetrahedra, and corners with three equivalent LiSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.63–2.67 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra, corners with two equivalent SiSe4 tetrahedra, and corners with three equivalent LiSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.64–2.66 Å. Si4+ is bonded to four Se2- atoms to form SiSe4 tetrahedra that share corners with two equivalent LiSe4 tetrahedra and corners with four InSe4 tetrahedra. There are a spread of Si–Se bond distances ranging from 2.27–2.30 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Li1+ and two In3+ atoms to form corner-sharing SeLi2In2 tetrahedra. In the second Se2- site, Se2- is bonded to two Li1+ and two In3+ atoms to form distorted corner-sharing SeLi2In2 trigonal pyramids. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one In3+, and one Si4+ atom. In the fourth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Li1+, one In3+, and one Si4+ atom. In the fifth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one In3+, and one Si4+ atom. In the sixth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one In3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2In2GeSe6 by Materials Project

Li2In2GeSe6 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four Se2- atoms to form distorted LiSe4 trigonal pyramids that share corners with two equivalent LiSe4 tetrahedra, corners with two equivalent GeSe4 tetrahedra, and corners with six InSe4 tetrahedra. There are a spread of Li–Se bond distances ranging from 2.70–2.87 Å. In the second Li1+ site, Li1+ is bonded to four Se2- atoms to form distorted LiSe4 tetrahedra that share corners with two equivalent GeSe4 tetrahedra, corners with six InSe4 tetrahedra, and corners with two equivalent LiSe4 trigonal pyramids. There are a spread of Li–Se bond distances ranging from 2.69–2.73 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra, corners with two equivalent GeSe4 tetrahedra, corners with three equivalent LiSe4 tetrahedra, and corners with three equivalent LiSe4 trigonal pyramids. There are a spread of In–Se bond distances ranging from 2.64–2.66 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra, corners with two equivalent GeSe4 tetrahedra, corners with three equivalent LiSe4 tetrahedra, and corners with three equivalent LiSe4 trigonal pyramids. There are a spread of In–Se bond distances ranging from 2.64–2.66 Å. Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with two equivalent LiSe4 tetrahedra, corners with four InSe4 tetrahedra, and corners with two equivalent LiSe4 trigonal pyramids. There are a spread of Ge–Se bond distances ranging from 2.35–2.38 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Li1+ and two In3+ atoms to form corner-sharing SeLi2In2 tetrahedra. In the second Se2- site, Se2- is bonded to two Li1+ and two In3+ atoms to form distorted corner-sharing SeLi2In2 trigonal pyramids. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one In3+, and one Ge4+ atom. In the fourth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Li1+, one In3+, and one Ge4+ atom. In the fifth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one In3+, and one Ge4+ atom. In the sixth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one In3+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In3GaN4 by Materials Project

In3GaN4 is Enargite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four N3- atoms to form corner-sharing InN4 tetrahedra. There are three shorter (2.15 Å) and one longer (2.17 Å) In–N bond lengths. In the second In3+ site, In3+ is bonded to four N3- atoms to form InN4 tetrahedra that share corners with three equivalent GaN4 tetrahedra and corners with nine InN4 tetrahedra. There are three shorter (2.15 Å) and one longer (2.18 Å) In–N bond lengths. In the third In3+ site, In3+ is bonded to four N3- atoms to form InN4 tetrahedra that share corners with three equivalent GaN4 tetrahedra and corners with nine InN4 tetrahedra. There are three shorter (2.16 Å) and one longer (2.20 Å) In–N bond lengths. Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share corners with six InN4 tetrahedra and corners with six equivalent GaN4 tetrahedra. There are one shorter (1.95 Å) and three longer (2.09 Å) Ga–N bond lengths. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent In3+ and one Ga3+ atom to form corner-sharing NIn3Ga tetrahedra. In the second N3- site, N3- is bonded to four In3+ atoms to form corner-sharing NIn4 tetrahedra. In the third N3- site, N3- is bonded to one In3+ and three equivalent Ga3+ atoms to form corner-sharing NInGa3 tetrahedra. In the fourth N3- site, N3- is bonded to four In3+ atoms to form corner-sharing NIn4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InI2Br by Materials Project

InI2Br is Chromium trichloride-derived structured and crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one InI2Br sheet oriented in the (0, 0, 1) direction. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four I1- and two Br1- atoms to form edge-sharing InI4Br2 octahedra. There are a spread of In–I bond distances ranging from 2.94–2.97 Å. There are one shorter (2.76 Å) and one longer (2.77 Å) In–Br bond lengths. In the second In3+ site, In3+ is bonded to four I1- and two Br1- atoms to form edge-sharing InI4Br2 octahedra. There are a spread of In–I bond distances ranging from 2.94–2.96 Å. There are one shorter (2.76 Å) and one longer (2.77 Å) In–Br bond lengths. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to two In3+ atoms. In the second I1- site, I1- is bonded in an L-shaped geometry to two In3+ atoms. In the third I1- site, I1- is bonded in an L-shaped geometry to two In3+ atoms. In the fourth I1- site, I1- is bonded in an L-shaped geometry to two In3+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a water-like geometry to two In3+ atoms. In the second Br1- site, Br1- is bonded in a water-like geometry to two In3+ atoms.

36 MATERIALS SCIENCE↗