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DOE OSTI2020

Materials Data on Na2InCuF7 by Materials Project

Na2CuInF7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to seven F1- atoms to form distorted NaF7 pentagonal bipyramids that share corners with two equivalent NaF6 octahedra, corners with two equivalent CuF6 octahedra, corners with two equivalent InF6 octahedra, edges with two equivalent NaF6 octahedra, edges with two equivalent CuF6 octahedra, and edges with two equivalent InF6 octahedra. The corner-sharing octahedra tilt angles range from 54–71°. There are a spread of Na–F bond distances ranging from 2.29–2.60 Å. In the second Na1+ site, Na1+ is bonded to six F1- atoms to form distorted NaF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with two equivalent InF6 octahedra, corners with two equivalent NaF7 pentagonal bipyramids, edges with two equivalent NaF6 octahedra, edges with two equivalent InF6 octahedra, and edges with two equivalent NaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 62–68°. There are a spread of Na–F bond distances ranging from 2.39–2.59 Å. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent NaF6 octahedra, corners with two equivalent CuF6 octahedra, corners with four equivalent InF6 octahedra, corners with two equivalent NaF7 pentagonal bipyramids, and edges with two equivalent NaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 29–68°. There are a spread of Cu–F bond distances ranging from 1.90–2.26 Å. In3+ is bonded to six F1- atoms to form InF6 octahedra that share corners with two equivalent NaF6 octahedra, corners with four equivalent CuF6 octahedra, corners with two equivalent NaF7 pentagonal bipyramids, edges with two equivalent NaF6 octahedra, and edges with two equivalent NaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–62°. There are a spread of In–F bond distances ranging from 2.10–2.14 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to two Na1+, one Cu2+, and one In3+ atom to form distorted FNa2InCu tetrahedra that share corners with eight FNa2InCu tetrahedra and edges with two FNa3In tetrahedra. In the second F1- site, F1- is bonded to three Na1+ and one In3+ atom to form a mixture of distorted edge and corner-sharing FNa3In tetrahedra. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two equivalent Cu2+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+, one Cu2+, and one In3+ atom. In the fifth F1- site, F1- is bonded to three Na1+ and one In3+ atom to form a mixture of edge and corner-sharing FNa3In tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2(TeO3)3 by Materials Project

In2(TeO3)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of In–O bond distances ranging from 2.16–2.33 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 6-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–2.73 Å. In the second Te4+ site, Te4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–2.81 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one In3+ and two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent In3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one In3+ and two Te4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Te4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent In3+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaInBr4 by Materials Project

NaInBr4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of Na–Br bond distances ranging from 2.99–3.44 Å. In3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are three shorter (2.55 Å) and one longer (2.57 Å) In–Br bond lengths. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one In3+ atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one In3+ atom. In the third Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Na1+ and one In3+ atom. In the fourth Br1- site, Br1- is bonded in an L-shaped geometry to one Na1+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaInI4 by Materials Project

NaInI4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six I1- atoms to form NaI6 octahedra that share corners with two equivalent NaI6 octahedra, corners with two equivalent InI4 tetrahedra, an edgeedge with one NaI6 octahedra, and edges with two equivalent InI4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Na–I bond distances ranging from 3.22–3.45 Å. In3+ is bonded to four I1- atoms to form InI4 tetrahedra that share corners with two equivalent NaI6 octahedra and edges with two equivalent NaI6 octahedra. The corner-sharing octahedra tilt angles range from 62–65°. There are a spread of In–I bond distances ranging from 2.74–2.80 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to one Na1+ and one In3+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one In3+ atom. In the third I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one In3+ atom. In the fourth I1- site, I1- is bonded in a bent 120 degrees geometry to one Na1+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5InTe4 by Materials Project

Na5InTe4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four Te2- atoms to form distorted NaTe4 tetrahedra that share corners with three NaTe6 octahedra, corners with two equivalent NaTe4 tetrahedra, corners with two equivalent InTe4 tetrahedra, corners with two equivalent NaTe4 trigonal pyramids, edges with two NaTe6 octahedra, an edgeedge with one InTe4 tetrahedra, and edges with two NaTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–58°. There are a spread of Na–Te bond distances ranging from 3.09–3.39 Å. In the second Na1+ site, Na1+ is bonded to six Te2- atoms to form NaTe6 octahedra that share corners with two equivalent InTe4 tetrahedra, corners with eight NaTe4 tetrahedra, corners with two equivalent NaTe4 trigonal pyramids, edges with two equivalent NaTe6 octahedra, edges with two equivalent NaTe4 tetrahedra, edges with two equivalent InTe4 tetrahedra, and edges with two equivalent NaTe4 trigonal pyramids. There are a spread of Na–Te bond distances ranging from 3.31–3.49 Å. In the third Na1+ site, Na1+ is bonded to four Te2- atoms to form NaTe4 tetrahedra that share corners with four NaTe6 octahedra, corners with two equivalent NaTe4 tetrahedra, corners with two equivalent InTe4 tetrahedra, corners with four equivalent NaTe4 trigonal pyramids, an edgeedge with one NaTe6 octahedra, an edgeedge with one NaTe4 tetrahedra, and an edgeedge with one InTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–57°. There are a spread of Na–Te bond distances ranging from 3.07–3.21 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Na–Te bond distances ranging from 3.14–3.51 Å. In the fifth Na1+ site, Na1+ is bonded to four Te2- atoms to form distorted NaTe4 trigonal pyramids that share corners with three NaTe6 octahedra, corners with two equivalent InTe4 tetrahedra, corners with six NaTe4 tetrahedra, an edgeedge with one NaTe6 octahedra, an edgeedge with one InTe4 tetrahedra, and an edgeedge with one NaTe4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 23–58°. There are a spread of Na–Te bond distances ranging from 3.11–3.30 Å. In the sixth Na1+ site, Na1+ is bonded to six Te2- atoms to form NaTe6 octahedra that share corners with two equivalent InTe4 tetrahedra, corners with six NaTe4 tetrahedra, corners with four equivalent NaTe4 trigonal pyramids, edges with two equivalent NaTe6 octahedra, edges with two equivalent InTe4 tetrahedra, and edges with four NaTe4 tetrahedra. There are a spread of Na–Te bond distances ranging from 3.33–3.60 Å. In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with two NaTe6 octahedra, corners with four NaTe4 tetrahedra, corners with two equivalent NaTe4 trigonal pyramids, edges with two NaTe6 octahedra, edges with two NaTe4 tetrahedra, and an edgeedge with one NaTe4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of In–Te bond distances ranging from 2.80–2.86 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 7-coordinate geometry to six Na1+ and one In3+ atom. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to five Na1+ and one In3+ atom. In the third Te2- site, Te2- is bonded in a 7-coordinate geometry to six Na1+ and one In3+ atom. In the fourth Te2- site, Te2- is bonded in a 7-coordinate geometry to six Na1+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YInO3 by Materials Project

YInO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with three equivalent InO5 trigonal bipyramids and edges with three equivalent InO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.30–2.45 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.34–2.54 Å. In3+ is bonded to five O2- atoms to form InO5 trigonal bipyramids that share a cornercorner with one YO7 pentagonal bipyramid, corners with six equivalent InO5 trigonal bipyramids, and an edgeedge with one YO7 pentagonal bipyramid. There are a spread of In–O bond distances ranging from 2.11–2.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Y3+ and one In3+ atom to form OY3In tetrahedra that share corners with twelve OYIn3 tetrahedra, edges with three equivalent OY3In tetrahedra, and edges with two equivalent OYIn3 trigonal pyramids. In the second O2- site, O2- is bonded to three Y3+ and one In3+ atom to form distorted OY3In tetrahedra that share corners with ten OY3In tetrahedra, corners with four equivalent OYIn3 trigonal pyramids, and edges with four OYIn3 tetrahedra. In the third O2- site, O2- is bonded to one Y3+ and three equivalent In3+ atoms to form distorted OYIn3 tetrahedra that share corners with six equivalent OY3In tetrahedra, corners with six equivalent OYIn3 trigonal pyramids, and edges with three equivalent OY3In tetrahedra. In the fourth O2- site, O2- is bonded to one Y3+ and three equivalent In3+ atoms to form distorted OYIn3 trigonal pyramids that share corners with nine OYIn3 tetrahedra, corners with three equivalent OYIn3 trigonal pyramids, and edges with three equivalent OY3In tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Na3InO4 by Materials Project

Cs2Na3InO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to two equivalent O2- atoms. There are one shorter (3.00 Å) and one longer (3.50 Å) Cs–O bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.16–3.29 Å. There are three inequivalent Na1+ sites. In the first 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 two equivalent InO4 tetrahedra, an edgeedge with one NaO4 tetrahedra, and an edgeedge with one InO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.45 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.59 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent InO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, an edgeedge with one NaO4 tetrahedra, an edgeedge with one InO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.32–2.42 Å. In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, an edgeedge with one NaO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of In–O bond distances ranging from 2.10–2.14 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cs1+, two Na1+, and one In3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Cs1+, four Na1+, and one In3+ atom. In the third O2- site, O2- is bonded in a 7-coordinate geometry to three Cs1+, three Na1+, and one In3+ atom. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to one Cs1+, three Na1+, and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InTeO3F by Materials Project

InTeO3F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. In3+ is bonded to five O2- and one F1- atom to form corner-sharing InO5F octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of In–O bond distances ranging from 2.15–2.29 Å. The In–F bond length is 2.24 Å. Te4+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.70 Å. There are one shorter (2.29 Å) and one longer (2.89 Å) Te–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent In3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and two equivalent Te4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent In3+ and one Te4+ atom. F1- is bonded in a 2-coordinate geometry to one In3+ and two equivalent Te4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiInI4 by Materials Project

LiInI4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six I1- atoms to form LiI6 octahedra that share corners with two equivalent LiI6 octahedra, corners with two equivalent InI4 tetrahedra, an edgeedge with one LiI6 octahedra, and edges with two equivalent InI4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Li–I bond distances ranging from 2.90–3.30 Å. In3+ is bonded to four I1- atoms to form InI4 tetrahedra that share corners with two equivalent LiI6 octahedra and edges with two equivalent LiI6 octahedra. The corner-sharing octahedra tilt angles range from 62–64°. There are a spread of In–I bond distances ranging from 2.74–2.80 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to one Li1+ and one In3+ atom. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one In3+ atom. In the third I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one In3+ atom. In the fourth I1- site, I1- is bonded in a bent 120 degrees geometry to one Li1+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiInO2 by Materials Project

LiInO2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent InO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are four shorter (2.20 Å) and two longer (2.54 Å) Li–O bond lengths. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent InO6 octahedra, edges with four equivalent InO6 octahedra, and edges with eight equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. All In–O bond lengths are 2.20 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent In3+ atoms to form a mixture of corner and edge-sharing OLi3In3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent In3+ atoms to form a mixture of corner and edge-sharing OLi3In3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent In3+ atoms to form a mixture of corner and edge-sharing OLi3In3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the fourth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent In3+ atoms to form a mixture of corner and edge-sharing OLi3In3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are two shorter (2.20 Å) and one longer (2.54 Å) O–Li bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Na2InO4 by Materials Project

K3Na2InO4 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 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.03 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.17 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.18 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent InO4 tetrahedra and an edgeedge with one InO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.29–2.51 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.61 Å. In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra and an edgeedge with one NaO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.10–2.13 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three K1+, two Na1+, and one In3+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to four K1+, two Na1+, and one In3+ atom. In the third O2- site, O2- is bonded in a 7-coordinate geometry to four K1+, two Na1+, and one In3+ atom. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to four K1+, two Na1+, and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlInSiS4 by Materials Project

TlInSiS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 3.12–3.89 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Tl–S bond distances ranging from 3.26–3.54 Å. In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with two equivalent InS4 tetrahedra and corners with two SiS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.45–2.55 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with two equivalent InS4 tetrahedra and an edgeedge with one SiS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.12–2.19 Å. In the second Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with two equivalent InS4 tetrahedra and an edgeedge with one SiS4 tetrahedra. There are two shorter (2.13 Å) and two longer (2.17 Å) Si–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two Tl1+ and two equivalent In3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Tl1+ and two equivalent In3+ atoms. In the third S2- site, S2- is bonded in an L-shaped geometry to two Si4+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Tl1+, one In3+, and one Si4+ atom. In the fifth S2- site, S2- is bonded in a distorted L-shaped geometry to three equivalent Tl1+ and two Si4+ atoms. In the sixth S2- site, S2- is bonded in a distorted water-like geometry to one Tl1+, one In3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K9InSe7 by Materials Project

K9InSe7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are nine inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se+1.71- atoms. There are a spread of K–Se bond distances ranging from 3.25–3.49 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se+1.71- atoms. There are a spread of K–Se bond distances ranging from 3.31–3.67 Å. In the third K1+ site, K1+ is bonded to four Se+1.71- atoms to form KSe4 tetrahedra that share a cornercorner with one KSe6 octahedra, corners with three equivalent InSe4 tetrahedra, and an edgeedge with one KSe4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of K–Se bond distances ranging from 3.22–3.40 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se+1.71- atoms. There are a spread of K–Se bond distances ranging from 3.35–3.92 Å. In the fifth K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se+1.71- atoms. There are a spread of K–Se bond distances ranging from 3.25–3.81 Å. In the sixth K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se+1.71- atoms. There are a spread of K–Se bond distances ranging from 3.32–3.49 Å. In the seventh K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se+1.71- atoms. There are a spread of K–Se bond distances ranging from 3.29–3.53 Å. In the eighth K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se+1.71- atoms. There are a spread of K–Se bond distances ranging from 3.23–3.68 Å. In the ninth K1+ site, K1+ is bonded to six Se+1.71- atoms to form KSe6 octahedra that share corners with two equivalent KSe6 octahedra, a cornercorner with one KSe4 tetrahedra, and corners with two equivalent InSe4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of K–Se bond distances ranging from 3.33–3.55 Å. In3+ is bonded to four Se+1.71- atoms to form InSe4 tetrahedra that share corners with two equivalent KSe6 octahedra and corners with three equivalent KSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–44°. There are a spread of In–Se bond distances ranging from 2.62–2.64 Å. There are seven inequivalent Se+1.71- sites. In the first Se+1.71- site, Se+1.71- is bonded in a 8-coordinate geometry to seven K1+ and one Se+1.71- atom. The Se–Se bond length is 2.47 Å. In the second Se+1.71- site, Se+1.71- is bonded in a 8-coordinate geometry to eight K1+ atoms. In the third Se+1.71- site, Se+1.71- is bonded in a 7-coordinate geometry to six K1+ and one In3+ atom. In the fourth Se+1.71- site, Se+1.71- is bonded in a 7-coordinate geometry to six K1+ and one In3+ atom. In the fifth Se+1.71- site, Se+1.71- is bonded in a 8-coordinate geometry to seven K1+ and one In3+ atom. In the sixth Se+1.71- site, Se+1.71- is bonded in a 7-coordinate geometry to six K1+ and one In3+ atom. In the seventh Se+1.71- site, Se+1.71- is bonded in a 8-coordinate geometry to seven K1+ and one Se+1.71- atom.

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 in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.95 Å. In the second 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 two shorter (2.30 Å) and four longer (2.53 Å) Na–O bond lengths. 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 2.31–2.94 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 two shorter (2.17 Å) and four longer (2.21 Å) In–O bond lengths. 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 39–55°. 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 39–56°. 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 1-coordinate geometry to four Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one In3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one In3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one In3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one 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 TlIn(MoO4)2 by Materials Project

TlIn(MoO4)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. 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 30–43°. 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 29–36°. There are a spread of Mo–O bond distances ranging from 1.74–1.83 Å. Tl1+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.72–3.37 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 2.16–2.19 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ and two equivalent Tl1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+, one Tl1+, and one In3+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+, two equivalent Tl1+, and one In3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one Tl1+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one In3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+, two equivalent Tl1+, and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsInI4 by Materials Project

CsInI4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Cs–I bond distances ranging from 4.16–4.50 Å. In3+ is bonded in a tetrahedral geometry to four I1- atoms. There are a spread of In–I bond distances ranging from 2.74–2.78 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one In3+ atom. In the second I1- site, I1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one In3+ atom. In the third I1- site, I1- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one In3+ atom. In the fourth I1- site, I1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2InCuSe5 by Materials Project

Ce2CuInSe5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 3.01–3.25 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 3.03–3.29 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 12–73°. 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 2.71–2.91 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Ce3+ and two equivalent In3+ atoms to form distorted SeCe3In2 trigonal bipyramids that share corners with two equivalent SeCe4In square pyramids, corners with nine SeCe3In2 trigonal bipyramids, edges with three equivalent SeCe4In square pyramids, and edges with six SeCe3In2 trigonal bipyramids. In the second Se2- site, Se2- is bonded to three Ce3+ and two equivalent In3+ atoms to form distorted SeCe3In2 trigonal bipyramids that share corners with eleven SeCe3In2 trigonal bipyramids, edges with four equivalent SeCe4In square pyramids, and edges with three SeCe3In2 trigonal bipyramids. In the third Se2- site, Se2- is bonded to four Ce3+ and one In3+ atom to form distorted SeCe4In square pyramids that share corners with six SeCe3In2 trigonal bipyramids, edges with two equivalent SeCe4In square pyramids, and edges with nine SeCe3In2 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to four Ce3+ and one Cu1+ atom to form distorted SeCe4Cu trigonal bipyramids that share corners with four equivalent SeCe4In square pyramids, corners with six SeCe3In2 trigonal bipyramids, edges with two equivalent SeCe4In square pyramids, and edges with five SeCe3In2 trigonal bipyramids. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Ce3+, three equivalent Cu1+, and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KIn(MoO4)2 by Materials Project

KIn(MoO4)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.38 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 29–36°. There are a spread of Mo–O bond distances ranging from 1.74–1.83 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 32–47°. There are a spread of Mo–O bond distances ranging from 1.74–1.83 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 2.16–2.20 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one In3+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Mo6+, and one In3+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Mo6+, and one In3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Mo6+, and one In3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗