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DOE OSTI2020

Materials Data on K2In12Se19 by Materials Project

K2In12Se19 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are three shorter (3.44 Å) and three longer (3.60 Å) K–Se bond lengths. 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 four equivalent InSe5 trigonal bipyramids. There are a spread of In–Se bond distances ranging from 2.58–2.71 Å. In the second In3+ site, In3+ is bonded to five Se2- atoms to form InSe5 trigonal bipyramids that share corners with four equivalent InSe4 tetrahedra, corners with three equivalent InSe5 trigonal bipyramids, and edges with three equivalent InSe5 trigonal bipyramids. There are a spread of In–Se bond distances ranging from 2.60–3.24 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two equivalent In3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to one K1+ and three In3+ atoms. In the third Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted octahedral geometry to six equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InCuSe2 by Materials Project

CuInSe2 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six Se2- atoms to form CuSe6 octahedra that share corners with two equivalent InSe6 octahedra, corners with four equivalent CuSe6 octahedra, edges with four equivalent CuSe6 octahedra, and edges with eight InSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Cu–Se bond distances ranging from 2.58–2.81 Å. In the second Cu1+ site, Cu1+ is bonded to six Se2- atoms to form CuSe6 octahedra that share corners with two equivalent InSe6 octahedra, corners with four equivalent CuSe6 octahedra, edges with four equivalent CuSe6 octahedra, and edges with eight InSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Cu–Se bond distances ranging from 2.58–2.83 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with two equivalent CuSe6 octahedra, corners with four equivalent InSe6 octahedra, edges with four equivalent InSe6 octahedra, and edges with eight CuSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of In–Se bond distances ranging from 2.78–2.86 Å. In the second In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with two equivalent CuSe6 octahedra, corners with four equivalent InSe6 octahedra, edges with four equivalent InSe6 octahedra, and edges with eight CuSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of In–Se bond distances ranging from 2.78–2.86 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Cu1+ and three In3+ atoms to form a mixture of corner and edge-sharing SeIn3Cu3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the second Se2- site, Se2- is bonded to three Cu1+ and three In3+ atoms to form a mixture of corner and edge-sharing SeIn3Cu3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third Se2- site, Se2- is bonded to three Cu1+ and three In3+ atoms to form a mixture of corner and edge-sharing SeIn3Cu3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fourth Se2- site, Se2- is bonded to three Cu1+ and three In3+ atoms to form a mixture of corner and edge-sharing SeIn3Cu3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaNaIn2(PO4)3 by Materials Project

NaBaIn2(PO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Na1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.49 Å. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.86–2.97 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.17 Å) and three longer (2.18 Å) In–O bond lengths. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.15 Å) and three longer (2.19 Å) In–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 20–54°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one In3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one In3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one In3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one In3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnIn2O4 by Materials Project

ZnIn2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zn2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Zn–O bond distances ranging from 1.87–1.97 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of In–O bond distances ranging from 2.18–2.27 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of In–O bond distances ranging from 2.19–2.28 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four In3+ atoms to form distorted OIn4 tetrahedra that share corners with seven OIn4 tetrahedra, corners with five equivalent OZnIn3 trigonal pyramids, edges with two equivalent OIn4 tetrahedra, and an edgeedge with one OZnIn3 trigonal pyramid. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two equivalent In3+ atoms. In the third O2- site, O2- is bonded to one Zn2+ and three In3+ atoms to form distorted OZnIn3 tetrahedra that share corners with seven OIn4 tetrahedra, a cornercorner with one OZnIn3 trigonal pyramid, and edges with two equivalent OZnIn3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Zn2+ and three In3+ atoms to form distorted OZnIn3 trigonal pyramids that share corners with six OIn4 tetrahedra, corners with two equivalent OZnIn3 trigonal pyramids, and edges with three OIn4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In3NO3 by Materials Project

In3NO3 is Spinel-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to two equivalent N3- and four equivalent O2- atoms to form InN2O4 octahedra that share corners with six equivalent InNO3 tetrahedra and edges with six InN2O4 octahedra. Both In–N bond lengths are 2.18 Å. All In–O bond lengths are 2.29 Å. In the second In3+ site, In3+ is bonded to one N3- and three equivalent O2- atoms to form corner-sharing InNO3 tetrahedra. The corner-sharing octahedra tilt angles range from 56–60°. The In–N bond length is 2.13 Å. All In–O bond lengths are 2.15 Å. In the third In3+ site, In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent InNO3 tetrahedra and edges with six equivalent InN2O4 octahedra. All In–O bond lengths are 2.22 Å. N3- is bonded to four In3+ atoms to form distorted corner-sharing NIn4 tetrahedra. O2- is bonded in a distorted rectangular see-saw-like geometry to four In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3InS6 by Materials Project

Gd3InS6 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Gd–S bond distances ranging from 2.84–2.95 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Gd–S bond distances ranging from 2.80–3.08 Å. In the third Gd3+ site, Gd3+ is bonded to seven S2- atoms to form distorted GdS7 pentagonal bipyramids that share edges with two equivalent InS6 octahedra and edges with two equivalent GdS7 pentagonal bipyramids. There are a spread of Gd–S bond distances ranging from 2.78–2.94 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share edges with two equivalent InS6 octahedra and edges with four equivalent GdS7 pentagonal bipyramids. There are two shorter (2.63 Å) and four longer (2.65 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of In–S bond distances ranging from 2.47–3.21 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Gd3+ atoms. In the second S2- site, S2- is bonded to three Gd3+ and two equivalent In3+ atoms to form distorted SGd3In2 trigonal bipyramids that share corners with four equivalent SGd3In2 trigonal bipyramids, corners with three equivalent SGd3In trigonal pyramids, edges with four equivalent SGd4In square pyramids, and an edgeedge with one SGd3In2 trigonal bipyramid. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Gd3+ and two equivalent In3+ atoms. In the fourth S2- site, S2- is bonded to four Gd3+ and one In3+ atom to form distorted SGd4In square pyramids that share a cornercorner with one SGd4In square pyramid, corners with two equivalent SGd3In trigonal pyramids, edges with two equivalent SGd4In square pyramids, and edges with four equivalent SGd3In2 trigonal bipyramids. In the fifth S2- site, S2- is bonded to three Gd3+ and one In3+ atom to form distorted SGd3In trigonal pyramids that share corners with two equivalent SGd4In square pyramids, corners with three equivalent SGd3In2 trigonal bipyramids, and corners with three equivalent SGd3In trigonal pyramids. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to five Gd3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3In3SnSe8 by Materials Project

Tl3In3SnSe8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are two shorter (2.77 Å) and two longer (2.83 Å) Tl–Se bond lengths. In the second Tl1+ site, Tl1+ is bonded in a distorted tetrahedral geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 2.70–2.76 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of In–Se bond distances ranging from 2.80–2.90 Å. In the second In3+ site, In3+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are two shorter (3.22 Å) and two longer (3.31 Å) In–Se bond lengths. Sn4+ is bonded in a distorted see-saw-like geometry to four Se2- atoms. There are two shorter (2.80 Å) and two longer (3.06 Å) Sn–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two Tl1+ and one In3+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to one Tl1+, two equivalent In3+, and one Sn4+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two Tl1+ and two In3+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Tl1+, one In3+, and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(InSe2)2 by Materials Project

Mg(InSe2)2 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Mg(InSe2)2 sheets oriented in the (0, 0, 1) direction. Mg2+ is bonded to six Se2- atoms to form MgSe6 octahedra that share corners with six InSe4 tetrahedra and edges with six equivalent MgSe6 octahedra. There are three shorter (2.74 Å) and three longer (2.75 Å) Mg–Se bond lengths. 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 three equivalent MgSe6 octahedra and corners with six equivalent InSe4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are one shorter (2.54 Å) and three 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 three equivalent MgSe6 octahedra and corners with six equivalent InSe4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are one shorter (2.54 Å) and three longer (2.69 Å) In–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent In3+ atoms. In the second Se2- site, Se2- is bonded to three equivalent Mg2+ and one In3+ atom to form a mixture of distorted corner and edge-sharing SeMg3In tetrahedra. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent In3+ atoms. In the fourth Se2- site, Se2- is bonded to three equivalent Mg2+ and one In3+ atom to form a mixture of distorted corner and edge-sharing SeMg3In tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3InS6 by Materials Project

Nd3InS6 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are three 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 2.90–2.98 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 2.87–3.13 Å. In the third Nd3+ site, Nd3+ is bonded to seven S2- atoms to form distorted NdS7 pentagonal bipyramids that share edges with two equivalent InS6 octahedra and edges with two equivalent NdS7 pentagonal bipyramids. There are a spread of Nd–S bond distances ranging from 2.83–2.99 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share edges with two equivalent InS6 octahedra and edges with four equivalent NdS7 pentagonal bipyramids. There are a spread of In–S bond distances ranging from 2.62–2.68 Å. In the second In3+ site, In3+ is bonded in a 4-coordinate geometry to four S2- atoms. There are two shorter (2.47 Å) and two longer (2.53 Å) In–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Nd3+ atoms. In the second S2- site, S2- is bonded to three Nd3+ and two equivalent In3+ atoms to form distorted SNd3In2 trigonal bipyramids that share corners with five SNd3In2 trigonal bipyramids, corners with three equivalent SNd3In trigonal pyramids, edges with four equivalent SNd4In square pyramids, and edges with three SNd5 trigonal bipyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Nd3+ and one In3+ atom. In the fourth S2- site, S2- is bonded to four Nd3+ and one In3+ atom to form distorted SNd4In square pyramids that share a cornercorner with one SNd4In square pyramid, corners with four equivalent SNd5 trigonal bipyramids, corners with two equivalent SNd3In trigonal pyramids, edges with two equivalent SNd4In square pyramids, and edges with five SNd3In2 trigonal bipyramids. In the fifth S2- site, S2- is bonded to three Nd3+ and one In3+ atom to form distorted SNd3In trigonal pyramids that share corners with two equivalent SNd4In square pyramids, corners with five SNd3In2 trigonal bipyramids, corners with three equivalent SNd3In trigonal pyramids, and a faceface with one SNd5 trigonal bipyramid. In the sixth S2- site, S2- is bonded to five Nd3+ atoms to form distorted SNd5 trigonal bipyramids that share corners with four equivalent SNd4In square pyramids, a cornercorner with one SNd3In2 trigonal bipyramid, corners with two equivalent SNd3In trigonal pyramids, an edgeedge with one SNd4In square pyramid, edges with four SNd3In2 trigonal bipyramids, and a faceface with one SNd3In trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm3InS6 by Materials Project

Tm3InS6 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are three inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tm–S bond distances ranging from 2.76–2.88 Å. In the second Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tm–S bond distances ranging from 2.72–3.01 Å. In the third Tm3+ site, Tm3+ is bonded to seven S2- atoms to form distorted TmS7 pentagonal bipyramids that share edges with two equivalent InS6 octahedra and edges with two equivalent TmS7 pentagonal bipyramids. There are a spread of Tm–S bond distances ranging from 2.71–2.88 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share edges with two equivalent InS6 octahedra and edges with four equivalent TmS7 pentagonal bipyramids. There are a spread of In–S bond distances ranging from 2.60–2.62 Å. In the second In3+ site, In3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of In–S bond distances ranging from 2.46–3.16 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Tm3+ atoms. In the second S2- site, S2- is bonded to three Tm3+ and two equivalent In3+ atoms to form distorted STm3In2 trigonal bipyramids that share corners with four equivalent STm3In2 trigonal bipyramids, corners with three equivalent STm3In trigonal pyramids, edges with four equivalent STm4In square pyramids, and an edgeedge with one STm3In2 trigonal bipyramid. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Tm3+ and two equivalent In3+ atoms. In the fourth S2- site, S2- is bonded to four Tm3+ and one In3+ atom to form distorted STm4In square pyramids that share a cornercorner with one STm4In square pyramid, corners with two equivalent STm3In trigonal pyramids, edges with two equivalent STm4In square pyramids, and edges with four equivalent STm3In2 trigonal bipyramids. In the fifth S2- site, S2- is bonded to three Tm3+ and one In3+ atom to form distorted STm3In trigonal pyramids that share corners with two equivalent STm4In square pyramids, corners with three equivalent STm3In2 trigonal bipyramids, and corners with three equivalent STm3In trigonal pyramids. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to five Tm3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In4CuAg3Te8 by Materials Project

Ag3CuIn4Te8 is Stannite-like structured and crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four Te2- atoms to form AgTe4 tetrahedra that share corners with two equivalent AgTe4 tetrahedra, corners with two equivalent CuTe4 tetrahedra, and corners with eight InTe4 tetrahedra. There are two shorter (2.79 Å) and two longer (2.83 Å) Ag–Te bond lengths. In the second Ag1+ site, Ag1+ is bonded to four equivalent Te2- atoms to form AgTe4 tetrahedra that share corners with four equivalent AgTe4 tetrahedra and corners with eight InTe4 tetrahedra. All Ag–Te bond lengths are 2.78 Å. Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent AgTe4 tetrahedra and corners with eight InTe4 tetrahedra. All Cu–Te bond lengths are 2.65 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with two equivalent CuTe4 tetrahedra, corners with four InTe4 tetrahedra, and corners with six AgTe4 tetrahedra. There are two shorter (2.85 Å) and two longer (2.86 Å) In–Te bond lengths. In the second In3+ site, In3+ is bonded to four equivalent Te2- atoms to form InTe4 tetrahedra that share corners with four equivalent InTe4 tetrahedra and corners with eight AgTe4 tetrahedra. All In–Te bond lengths are 2.84 Å. In the third In3+ site, In3+ is bonded to four equivalent Te2- atoms to form InTe4 tetrahedra that share corners with four equivalent AgTe4 tetrahedra, corners with four equivalent CuTe4 tetrahedra, and corners with four equivalent InTe4 tetrahedra. All In–Te bond lengths are 2.88 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to one Ag1+, one Cu1+, and two In3+ atoms to form corner-sharing TeIn2CuAg tetrahedra. In the second Te2- site, Te2- is bonded to two Ag1+ and two In3+ atoms to form corner-sharing TeIn2Ag2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3InS6 by Materials Project

Lu3InS6 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are three inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Lu–S bond distances ranging from 2.75–2.88 Å. In the second Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Lu–S bond distances ranging from 2.70–3.00 Å. In the third Lu3+ site, Lu3+ is bonded to seven S2- atoms to form distorted LuS7 pentagonal bipyramids that share a cornercorner with one InS6 octahedra, edges with two equivalent InS6 octahedra, and edges with two equivalent LuS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Lu–S bond distances ranging from 2.69–2.87 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share edges with two equivalent InS6 octahedra and edges with four equivalent LuS7 pentagonal bipyramids. All In–S bond lengths are 2.60 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form distorted InS6 octahedra that share corners with two equivalent LuS7 pentagonal bipyramids and edges with two equivalent InS6 octahedra. There are a spread of In–S bond distances ranging from 2.46–3.09 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Lu3+ atoms. In the second S2- site, S2- is bonded to three Lu3+ and two equivalent In3+ atoms to form distorted SLu3In2 trigonal bipyramids that share corners with four equivalent SLu3In2 trigonal bipyramids, corners with three equivalent SLu3In trigonal pyramids, edges with four equivalent SLu4In square pyramids, and an edgeedge with one SLu3In2 trigonal bipyramid. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Lu3+ and two equivalent In3+ atoms. In the fourth S2- site, S2- is bonded to four Lu3+ and one In3+ atom to form distorted SLu4In square pyramids that share a cornercorner with one SLu4In square pyramid, corners with two equivalent SLu3In trigonal pyramids, edges with two equivalent SLu4In square pyramids, and edges with four equivalent SLu3In2 trigonal bipyramids. In the fifth S2- site, S2- is bonded to three Lu3+ and one In3+ atom to form distorted SLu3In trigonal pyramids that share corners with two equivalent SLu4In square pyramids, corners with three equivalent SLu3In2 trigonal bipyramids, and corners with three equivalent SLu3In trigonal pyramids. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to five Lu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgIn2Ga2CuO8 by Materials Project

MgCuIn2Ga2O8 is Aluminum carbonitride-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with three InO6 octahedra, corners with two equivalent MgO5 trigonal bipyramids, corners with four equivalent GaO5 trigonal bipyramids, an edgeedge with one CuO5 trigonal bipyramid, and edges with two equivalent GaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 61–63°. There are a spread of Mg–O bond distances ranging from 1.99–2.17 Å. Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with three InO6 octahedra, corners with two equivalent CuO5 trigonal bipyramids, corners with four equivalent GaO5 trigonal bipyramids, an edgeedge with one MgO5 trigonal bipyramid, and edges with two equivalent GaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 61–63°. There are a spread of Cu–O bond distances ranging from 1.97–2.14 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent MgO5 trigonal bipyramids, corners with two equivalent CuO5 trigonal bipyramids, corners with two GaO5 trigonal bipyramids, and edges with six InO6 octahedra. There are a spread of In–O bond distances ranging from 2.21–2.28 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share a cornercorner with one MgO5 trigonal bipyramid, a cornercorner with one CuO5 trigonal bipyramid, corners with four GaO5 trigonal bipyramids, and edges with six InO6 octahedra. There are a spread of In–O bond distances ranging from 2.20–2.24 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share corners with three InO6 octahedra, corners with two equivalent GaO5 trigonal bipyramids, corners with four equivalent CuO5 trigonal bipyramids, an edgeedge with one GaO5 trigonal bipyramid, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 61–62°. There are a spread of Ga–O bond distances ranging from 1.89–2.16 Å. In the second Ga3+ site, Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share corners with three InO6 octahedra, corners with two equivalent GaO5 trigonal bipyramids, corners with four equivalent MgO5 trigonal bipyramids, an edgeedge with one GaO5 trigonal bipyramid, and edges with two equivalent CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 59–62°. There are a spread of Ga–O bond distances ranging from 1.88–2.09 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+, one Cu2+, and two equivalent Ga3+ atoms to form OMgGa2Cu trigonal pyramids that share corners with four OIn3Cu tetrahedra, corners with six OMgGa2Cu trigonal pyramids, and edges with three OMgGa2Cu trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Mg2+ and two Ga3+ atoms to form OMg2Ga2 trigonal pyramids that share corners with four OIn3Ga tetrahedra, corners with six OMgGa2Cu trigonal pyramids, and edges with three OMgGa2Cu trigonal pyramids. In the third O2- site, O2- is bonded to one Mg2+, one Cu2+, and two equivalent Ga3+ atoms to form OMgGa2Cu trigonal pyramids that share corners with four OIn3Cu tetrahedra, corners with six OMgGa2Cu trigonal pyramids, and edges with three OMgGa2Cu trigonal pyramids. In the fourth O2- site, O2- is bonded to two equivalent Cu2+ and two Ga3+ atoms to form OGa2Cu2 trigonal pyramids that share corners with four OIn3Cu tetrahedra, corners with six OMgGa2Cu trigonal pyramids, and edges with three OMgGa2Cu trigonal pyramids. In the fifth O2- site, O2- is bonded to one Cu2+ and three In3+ atoms to form distorted OIn3Cu tetrahedra that share corners with nine OIn3Cu tetrahedra, corners with four OMgGa2Cu trigonal pyramids, and edges with three OMgIn3 tetrahedra. In the sixth O2- site, O2- is bonded to three In3+ and one Ga3+ atom to form distorted OIn3Ga tetrahedra that share corners with nine OIn3Cu tetrahedra, corners with four OMg2Ga2 trigonal pyramids, and edges with three OMgIn3 tetrahedra. In the seventh O2- site, O2- is bonded to one Mg2+ and three In3+ atoms to form distorted OMgIn3 tetrahedra that share corners with nine OIn3Cu tetrahedra, corners with four OMgGa2Cu trigonal pyramids, and edges with three OIn3Cu tetrahedra. In the eighth O2- site, O2- is bonded to three In3+ and one Ga3+ atom to form distorted OIn3Ga tetrahedra that share corners with nine OIn3Ga tetrahedra, corners with four OMgGa2Cu trigonal pyramids, and edges with three OIn3Cu tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr2In2O6 by Materials Project

BaSr2In2O6 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ba2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.52–3.05 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.66 Å) and four longer (2.67 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.01 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to five O2- atoms to form distorted corner-sharing InO5 square pyramids. All In–O bond lengths are 2.14 Å. In the second In3+ site, In3+ is bonded to five O2- atoms to form corner-sharing InO5 square pyramids. There are one shorter (2.09 Å) and four longer (2.13 Å) In–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and two equivalent In3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent In3+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+, one Sr2+, and one In3+ atom to form a mixture of distorted corner and edge-sharing OBa4SrIn octahedra. The corner-sharing octahedral tilt angles are 14°. In the fourth O2- site, O2- is bonded to one Ba2+, four equivalent Sr2+, and one In3+ atom to form distorted OBaSr4In octahedra that share corners with four equivalent OBaSr4In octahedra and edges with eight OBa4SrIn octahedra. The corner-sharing octahedral tilt angles are 13°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(InSe2)2 by Materials Project

Mg(InSe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Mg–Se bond distances ranging from 2.74–3.25 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of In–Se bond distances ranging from 2.71–2.92 Å. In the second In3+ site, In3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of In–Se bond distances ranging from 2.76–2.86 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Mg2+ and two equivalent In3+ atoms to form a mixture of edge and corner-sharing SeMg3In2 square pyramids. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four In3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three In3+ atoms. In the fourth Se2- site, Se2- is bonded to two equivalent Mg2+ and three In3+ atoms to form SeMg2In3 square pyramids that share corners with two equivalent SeMg3In2 square pyramids and edges with five SeMg2In3 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnInO3 by Materials Project

InMnO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one InO7 pentagonal bipyramid, corners with six equivalent MnO5 trigonal bipyramids, and an edgeedge with one InO7 pentagonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.94–2.03 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 MnO5 trigonal bipyramids and edges with three equivalent MnO5 trigonal bipyramids. There are a spread of In–O bond distances ranging from 2.24–2.42 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 2.23–2.60 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mn3+ and three In3+ atoms to form OMnIn3 tetrahedra that share corners with ten OMnIn3 tetrahedra, corners with two equivalent OMn3In trigonal pyramids, and edges with three equivalent OMnIn3 tetrahedra. In the second O2- site, O2- is bonded to one Mn3+ and three In3+ atoms to form distorted OMnIn3 tetrahedra that share corners with ten OMnIn3 tetrahedra, edges with three equivalent OMnIn3 tetrahedra, and an edgeedge with one OMn3In trigonal pyramid. In the third O2- site, O2- is bonded to three equivalent Mn3+ and one In3+ atom to form a mixture of distorted edge and corner-sharing OMn3In trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Mn3+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3InS6 by Materials Project

Yb3InS6 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are three inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Yb–S bond distances ranging from 2.77–3.24 Å. In the second Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Yb–S bond distances ranging from 2.81–3.33 Å. In the third Yb3+ site, Yb3+ is bonded to six S2- atoms to form YbS6 octahedra that share a cornercorner with one InS6 octahedra, edges with two equivalent YbS6 octahedra, and edges with two equivalent InS6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Yb–S bond distances ranging from 2.77–2.86 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share edges with two equivalent InS6 octahedra and edges with four equivalent YbS6 octahedra. There are a spread of In–S bond distances ranging from 2.61–2.67 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent YbS6 octahedra and edges with two equivalent InS6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of In–S bond distances ranging from 2.61–2.95 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Yb3+ atoms. In the second S2- site, S2- is bonded to three Yb3+ and two equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing SYb3In2 trigonal bipyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Yb3+ and two equivalent In3+ atoms. In the fourth S2- site, S2- is bonded to four Yb3+ and one In3+ atom to form distorted SYb4In trigonal bipyramids that share a cornercorner with one SYb4In trigonal bipyramid and edges with six SYb3In2 trigonal bipyramids. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three Yb3+, one In3+, and one S2- atom. The S–S bond length is 2.08 Å. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Yb3+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrIn2O5 by Materials Project

ZrO2In2O3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr4+ is bonded to six O2- atoms to form distorted ZrO6 octahedra that share corners with two equivalent ZrO6 octahedra, corners with eight InO6 octahedra, and edges with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 40–69°. There are a spread of Zr–O bond distances ranging from 1.97–2.32 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form distorted InO6 octahedra that share corners with two equivalent InO6 octahedra, corners with four equivalent ZrO6 octahedra, and edges with six InO6 octahedra. The corner-sharing octahedra tilt angles range from 56–69°. There are a spread of In–O bond distances ranging from 2.21–2.35 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four equivalent ZrO6 octahedra, corners with four InO6 octahedra, and edges with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of In–O bond distances ranging from 2.21–2.35 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Zr4+ and two equivalent In3+ atoms. In the second O2- site, O2- is bonded to one Zr4+ and three equivalent In3+ atoms to form a mixture of edge and corner-sharing OZrIn3 tetrahedra. In the third O2- site, O2- is bonded to one Zr4+ and three In3+ atoms to form distorted OZrIn3 tetrahedra that share corners with eight OZrIn3 tetrahedra and edges with two equivalent OIn4 tetrahedra. In the fourth O2- site, O2- is bonded to four In3+ atoms to form OIn4 tetrahedra that share corners with ten OIn4 tetrahedra and edges with three OZrIn3 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Zr4+ atoms.

36 MATERIALS SCIENCE↗