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DOE OSTI2020

Materials Data on Cu(IN3)2 by Materials Project

CuI2N6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cu2+ is bonded to six equivalent N atoms to form CuN6 octahedra that share faces with eight equivalent IN12 cuboctahedra. All Cu–N bond lengths are 1.86 Å. N is bonded in a single-bond geometry to one Cu2+ and four equivalent I1- atoms. All N–I bond lengths are 2.66 Å. I1- is bonded to twelve equivalent N atoms to form IN12 cuboctahedra that share corners with twelve equivalent IN12 cuboctahedra, faces with six equivalent IN12 cuboctahedra, and faces with four equivalent CuN6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaIn(Cu3O4)2 by Materials Project

BaIn(Cu3O4)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four barium molecules and one In(Cu3O4)2 framework. In the In(Cu3O4)2 framework, Cu+1.83+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. In3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All In–O bond lengths are 2.31 Å. O2- is bonded to three equivalent Cu+1.83+ and one In3+ atom to form a mixture of distorted edge and corner-sharing OInCu3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsInCuF6 by Materials Project

CsCuInF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded to six F1- atoms to form distorted CsF6 octahedra that share corners with six equivalent CuF6 octahedra and corners with six equivalent InF6 octahedra. The corner-sharing octahedra tilt angles range from 62–73°. There are a spread of Cs–F bond distances ranging from 3.27–3.44 Å. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with four equivalent InF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 33–73°. There are two shorter (1.94 Å) and four longer (2.09 Å) Cu–F bond lengths. In3+ is bonded to six F1- atoms to form InF6 octahedra that share corners with two equivalent InF6 octahedra, corners with four equivalent CuF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 45–73°. There are four shorter (2.09 Å) and two longer (2.15 Å) In–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent In3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Cs1+ and two equivalent Cu2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Cu2+, and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In(Cu3O4)2 by Materials Project

In(Cu3O4)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cu+2.17+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.92 Å. In3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All In–O bond lengths are 2.28 Å. O2- is bonded to three equivalent Cu+2.17+ and one In3+ atom to form a mixture of distorted edge and corner-sharing OInCu3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2CuAg(SnS4)2 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InCu6ClO8 by Materials Project

(In(Cu3O4)2)2Cl2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four hydrochloric acid molecules and one In(Cu3O4)2 framework. In the In(Cu3O4)2 framework, Cu+2.33+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.92 Å. In3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All In–O bond lengths are 2.28 Å. O2- is bonded to three equivalent Cu+2.33+ and one In3+ atom to form a mixture of distorted edge and corner-sharing OInCu3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InFe(CuSe2)2 by Materials Project

FeIn(CuSe2)2 is Stannite structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Fe3+ is bonded to four equivalent Se2- atoms to form FeSe4 tetrahedra that share corners with four equivalent InSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. All Fe–Se bond lengths are 2.41 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent FeSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, and corners with four equivalent InSe4 tetrahedra. All Cu–Se bond lengths are 2.43 Å. In3+ is bonded to four equivalent Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent FeSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. All In–Se bond lengths are 2.64 Å. Se2- is bonded to one Fe3+, two equivalent Cu1+, and one In3+ atom to form corner-sharing SeInFeCu2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In3Cu(AsSe)2 by Materials Project

CuIn3(AsSe)2 is Stannite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with eight equivalent InAs2Se2 tetrahedra. All Cu–Se bond lengths are 2.47 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to two equivalent As3- and two equivalent Se2- atoms to form InAs2Se2 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with eight InAs2Se2 tetrahedra. Both In–As bond lengths are 2.65 Å. Both In–Se bond lengths are 2.68 Å. In the second In3+ site, In3+ is bonded to four equivalent As3- atoms to form corner-sharing InAs4 tetrahedra. All In–As bond lengths are 2.64 Å. As3- is bonded to four In3+ atoms to form AsIn4 tetrahedra that share corners with four equivalent SeIn2Cu2 tetrahedra and corners with eight equivalent AsIn4 tetrahedra. Se2- is bonded to two equivalent Cu1+ and two equivalent In3+ atoms to form SeIn2Cu2 tetrahedra that share corners with four equivalent AsIn4 tetrahedra and corners with eight equivalent SeIn2Cu2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InGa(CuSe2)2 by Materials Project

InGa(CuSe2)2 is Stannite-like structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra, corners with four equivalent InSe4 tetrahedra, and corners with four equivalent GaSe4 tetrahedra. All Cu–Se bond lengths are 2.44 Å. In the second Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra, corners with four equivalent InSe4 tetrahedra, and corners with four equivalent GaSe4 tetrahedra. All Cu–Se bond lengths are 2.43 Å. In3+ is bonded to four equivalent Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent GaSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All In–Se bond lengths are 2.64 Å. Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent InSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Ga–Se bond lengths are 2.46 Å. Se2- is bonded to two Cu1+, one In3+, and one Ga3+ atom to form corner-sharing SeInGaCu2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsIn(Cu3O4)2 by Materials Project

CsIn(Cu3O4)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cu2+ atoms to form CsCu12 cuboctahedra that share corners with twelve equivalent CsCu12 cuboctahedra and edges with twenty-four equivalent OInCu3 tetrahedra. All Cs–Cu bond lengths are 3.32 Å. Cu2+ is bonded in a square co-planar geometry to two equivalent Cs1+ and four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. In3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All In–O bond lengths are 2.32 Å. O2- is bonded to three equivalent Cu2+ and one In3+ atom to form distorted OInCu3 tetrahedra that share corners with ten equivalent OInCu3 tetrahedra, edges with three equivalent CsCu12 cuboctahedra, and edges with three equivalent OInCu3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsInCu(PO3)6 by Materials Project

CsCuInP6O18 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.48 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.99–2.38 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.14–2.19 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent InO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent InO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra, a cornercorner with one InO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra, a cornercorner with one InO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one In3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one In3+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one In3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Cu2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Cu2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Cu2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VInCuO5 by Materials Project

VCuInO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three InO6 octahedra and corners with five CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of V–O bond distances ranging from 1.68–1.81 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four CuO6 octahedra and corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of V–O bond distances ranging from 1.72–1.80 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with five VO4 tetrahedra, edges with two CuO6 octahedra, and edges with two InO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.48 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four VO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with four InO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.53 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 InO6 octahedra, corners with three VO4 tetrahedra, edges with two InO6 octahedra, and edges with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 23–26°. There are a spread of In–O bond distances ranging from 2.15–2.24 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent InO6 octahedra, corners with four VO4 tetrahedra, an edgeedge with one InO6 octahedra, and edges with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 23–26°. There are a spread of In–O bond distances ranging from 2.17–2.23 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to one Cu2+ and three In3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Cu2+, and one In3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Cu2+, and one In3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two In3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Cu2+, and one In3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Cu2+, and one In3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and two equivalent Cu2+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Cu2+, and one In3+ atom. In the ninth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Cu2+ and two In3+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2Cu3(PO4)4 by Materials Project

Cu3In2(PO4)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.65 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent InO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.89–2.65 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CuO6 octahedra. There are a spread of In–O bond distances ranging from 2.11–2.25 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one In3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one In3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+, one In3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one In3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one In3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3In4(CuO4)3 by Materials Project

Ba3In4Cu3O12 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.05 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share faces with two equivalent BaO12 cuboctahedra and faces with eight equivalent InO6 octahedra. There are eight shorter (3.13 Å) and four longer (3.32 Å) Ba–O bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (2.01 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent InO6 octahedra and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–17°. There are a spread of In–O bond distances ranging from 2.12–2.27 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Cu2+, and two equivalent In3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent In3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Cu2+, and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗