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DOE OSTI2020

Materials Data on Cu3(IN)4 by Materials Project

Cu3(NI)4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Cu3(NI)4 sheet oriented in the (0, -1, 1) direction. there are two inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded to four I1- atoms to form a mixture of corner and edge-sharing CuI4 trigonal pyramids. There are a spread of Cu–I bond distances ranging from 2.61–3.04 Å. In the second Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four N1- atoms. There is two shorter (1.85 Å) and two longer (2.01 Å) Cu–N bond length. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted water-like geometry to one Cu+2.67+ and one N1- atom. The N–N bond length is 1.14 Å. In the second N1- site, N1- is bonded in a 2-coordinate geometry to one Cu+2.67+ and one I1- atom. The N–I bond length is 1.96 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Cu+2.67+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to one Cu+2.67+ and one N1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3(Mo3S4)4 by Materials Project

Cu3(Mo3S4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mo+2.42+ sites. In the first Mo+2.42+ site, Mo+2.42+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two CuS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.51 Å. In the second Mo+2.42+ site, Mo+2.42+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with three CuS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.49 Å. In the third Mo+2.42+ site, Mo+2.42+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one CuS4 trigonal pyramid, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.51 Å. In the fourth Mo+2.42+ site, Mo+2.42+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two equivalent CuS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.48 Å. In the fifth Mo+2.42+ site, Mo+2.42+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two equivalent CuS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.49 Å. In the sixth Mo+2.42+ site, Mo+2.42+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one CuS4 trigonal pyramid, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.56 Å. In the seventh Mo+2.42+ site, Mo+2.42+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two equivalent CuS4 trigonal pyramids, edges with five MoS5 square pyramids, and an edgeedge with one CuS4 trigonal pyramid. There are a spread of Mo–S bond distances ranging from 2.41–2.52 Å. In the eighth Mo+2.42+ site, Mo+2.42+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two CuS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.49 Å. In the ninth Mo+2.42+ site, Mo+2.42+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two CuS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.43–2.47 Å. In the tenth Mo+2.42+ site, Mo+2.42+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two equivalent CuS4 trigonal pyramids, edges with five MoS5 square pyramids, and an edgeedge with one CuS4 trigonal pyramid. There are a spread of Mo–S bond distances ranging from 2.42–2.52 Å. In the eleventh Mo+2.42+ site, Mo+2.42+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two CuS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.44–2.52 Å. In the twelfth Mo+2.42+ site, Mo+2.42+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with three CuS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.48 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with twelve MoS5 square pyramids and an edgeedge with one MoS5 square pyramid. There are a spread of Cu–S bond distances ranging from 2.31–2.48 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with twelve MoS5 square pyramids and an edgeedge with one MoS5 square pyramid. There are a spread of Cu–S bond distances ranging from 2.28–2.49 Å. In the third Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.28–2.64 Å. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.42+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a distorted pentagonal planar geometry to four Mo+2.42+ and one Cu1+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.42+ and one Cu1+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.42+ and one Cu1+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to three Mo+2.42+ and one Cu1+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.42+ atoms. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to three Mo+2.42+ and one Cu1+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.42+ atoms. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.42+ atoms. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to three Mo+2.42+ and two Cu1+ atoms. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.42+ atoms. In the twelfth S2- site, S2- is bonded in a 1-coordinate geometry to three Mo+2.42+ and one Cu1+ atom. In the thirteenth S2- site, S2- is bonded in a distorted pentagonal planar geometry to four Mo+2.42+ and one Cu1+ atom. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.42+ atoms. In the fifteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.42+ and one Cu1+ atom. In the sixteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.42+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3(SnO3)4 by Materials Project

Cu3(SnO3)4 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Cu+2.67+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.90 Å. Sn4+ is bonded to six equivalent O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Sn–O bond lengths are 2.09 Å. O2- is bonded in a trigonal planar geometry to one Cu+2.67+ and two equivalent Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3(GeO3)4 by Materials Project

Cu3(GeO3)4 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Cu+2.67+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.90 Å. Ge4+ is bonded to six equivalent O2- atoms to form corner-sharing GeO6 octahedra. The corner-sharing octahedral tilt angles are 40°. All Ge–O bond lengths are 1.93 Å. O2- is bonded in a distorted trigonal planar geometry to one Cu+2.67+ and two equivalent Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3(BiI4)4 by Materials Project

Cu3(BiI4)4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded to four I1- atoms to form CuI4 tetrahedra that share corners with four BiI6 octahedra and corners with two equivalent CuI4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are one shorter (2.57 Å) and three longer (2.66 Å) Cu–I bond lengths. In the second Cu+1.33+ site, Cu+1.33+ is bonded to four I1- atoms to form CuI4 tetrahedra that share corners with four equivalent BiI6 octahedra and a cornercorner with one CuI4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Cu–I bond distances ranging from 2.52–2.94 Å. In the third Cu+1.33+ site, Cu+1.33+ is bonded to four I1- atoms to form CuI4 tetrahedra that share corners with three CuI4 tetrahedra and a faceface with one BiI6 octahedra. There are a spread of Cu–I bond distances ranging from 2.55–2.67 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six I1- atoms to form BiI6 octahedra that share corners with three equivalent CuI4 tetrahedra, an edgeedge with one BiI6 octahedra, and a faceface with one CuI4 tetrahedra. There are a spread of Bi–I bond distances ranging from 3.03–3.25 Å. In the second Bi3+ site, Bi3+ is bonded to six I1- atoms to form BiI6 octahedra that share a cornercorner with one CuI4 tetrahedra and edges with three BiI6 octahedra. There are a spread of Bi–I bond distances ranging from 2.95–3.40 Å. In the third Bi3+ site, Bi3+ is bonded to six I1- atoms to form BiI6 octahedra that share corners with two equivalent CuI4 tetrahedra and edges with three BiI6 octahedra. There are a spread of Bi–I bond distances ranging from 3.04–3.18 Å. There are twelve inequivalent I1- sites. In the first I1- site, I1- is bonded in a bent 120 degrees geometry to one Cu+1.33+ and one Bi3+ atom. In the second I1- site, I1- is bonded in an L-shaped geometry to two equivalent Bi3+ atoms. In the third I1- site, I1- is bonded in an L-shaped geometry to two Bi3+ atoms. In the fourth I1- site, I1- is bonded in an L-shaped geometry to two Bi3+ atoms. In the fifth I1- site, I1- is bonded in an L-shaped geometry to two equivalent Bi3+ atoms. In the sixth I1- site, I1- is bonded in a 1-coordinate geometry to one Cu+1.33+ and one Bi3+ atom. In the seventh I1- site, I1- is bonded in a bent 120 degrees geometry to one Cu+1.33+ and one Bi3+ atom. In the eighth I1- site, I1- is bonded in a bent 120 degrees geometry to one Cu+1.33+ and one Bi3+ atom. In the ninth I1- site, I1- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the tenth I1- site, I1- is bonded in a 2-coordinate geometry to two Cu+1.33+ and one Bi3+ atom. In the eleventh I1- site, I1- is bonded in a 3-coordinate geometry to one Cu+1.33+ and two equivalent Bi3+ atoms. In the twelfth I1- site, I1- is bonded in a water-like geometry to two Cu+1.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3(SbO3)4 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3(BrN)4 by Materials Project

(Cu)2CuN4(Br)4 crystallizes in the tetragonal I4/mmm space group. The structure is zero-dimensional and consists of four cuprum molecules, eight hydrobromic acid molecules, and two nsc1302 molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3H8S4(NO8)2 by Materials Project

Cu3(SO4)4(NH4)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of eight ammonium molecules and one Cu3(SO4)4 framework. In the Cu3(SO4)4 framework, there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five SO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.29 Å. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.01 Å. There are three inequivalent S2+ sites. In the first S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CuO5 trigonal bipyramids. There is one shorter (1.46 Å) and three longer (1.50 Å) S–O bond length. In the second S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent CuO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the third S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CuO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one S2+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one S2+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one S2+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one S2+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3P4C4(NO6)2 by Materials Project

Cu3(PO3)4(C2N)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional and consists of eight ch3nc molecules and one Cu3(PO3)4 framework. In the Cu3(PO3)4 framework, there are two inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.43 Å. In the second Cu+1.33+ site, Cu+1.33+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–1.98 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.54 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.51 Å) and two longer (1.53 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+1.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu+1.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+1.33+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu+1.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu+1.33+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu+1.33+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3Cu10(TeO6)6 by Materials Project

Cu10Zn3(TeO6)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two TeO6 octahedra, a cornercorner with one ZnO4 tetrahedra, edges with two CuO6 octahedra, and edges with two TeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Cu–O bond distances ranging from 1.87–2.42 Å. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two TeO6 octahedra, a cornercorner with one ZnO4 tetrahedra, edges with two CuO6 octahedra, and edges with two TeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Cu–O bond distances ranging from 1.86–2.47 Å. In the third Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two TeO6 octahedra, a cornercorner with one ZnO4 tetrahedra, edges with two TeO6 octahedra, and edges with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 26–56°. There are a spread of Cu–O bond distances ranging from 1.95–2.20 Å. In the fourth Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two TeO6 octahedra, edges with two TeO6 octahedra, and edges with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 26–53°. There are a spread of Cu–O bond distances ranging from 1.91–2.22 Å. In the fifth Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two TeO6 octahedra, edges with two TeO6 octahedra, and edges with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 27–50°. There are a spread of Cu–O bond distances ranging from 1.98–2.13 Å. In the sixth Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two TeO6 octahedra, corners with four CuO6 octahedra, and edges with two TeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Cu–O bond distances ranging from 1.86–2.11 Å. In the seventh Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two TeO6 octahedra, corners with four CuO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and edges with two TeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Cu–O bond distances ranging from 1.90–2.10 Å. In the eighth Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two TeO6 octahedra, edges with two TeO6 octahedra, and edges with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 26–54°. There are a spread of Cu–O bond distances ranging from 2.01–2.09 Å. In the ninth Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two TeO6 octahedra, a cornercorner with one ZnO4 tetrahedra, edges with two CuO6 octahedra, and edges with two TeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Cu–O bond distances ranging from 1.90–2.30 Å. In the tenth Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two TeO6 octahedra, edges with two CuO6 octahedra, and edges with two TeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Cu–O bond distances ranging from 1.88–2.38 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four TeO6 octahedra and corners with five CuO6 octahedra. The corner-sharing octahedra tilt angles range from 52–66°. There are a spread of Zn–O bond distances ranging from 1.93–1.99 Å. In the second Zn2+ site, Zn2+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 1.95–2.64 Å. In the third Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 1.97–2.61 Å. There are six inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two CuO6 octahedra and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 26–52°. There are a spread of Te–O bond distances ranging from 1.92–2.07 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six CuO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and edges with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Te–O bond distances ranging from 1.93–2.02 Å. In the third Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six CuO6 octahedra and edges with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Te–O bond distances ranging from 1.92–2.03 Å. In the fourth Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two CuO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 26–51°. There are a spread of Te–O bond distances ranging from 1.93–2.03 Å. In the fifth Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two CuO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 27–52°. There are a spread of Te–O bond distances ranging from 1.89–2.07 Å. In the sixth Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two CuO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 26–51°. There are a spread of Te–O bond distances ranging from 1.91–2.03 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Cu3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Cu3+, one Zn2+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Cu3+, one Zn2+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu3+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu3+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu3+ and one Te6+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Cu3+, one Zn2+, and one Te6+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one Cu3+ and one Te6+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu3+, one Zn2+, and one Te6+ atom. In the tenth O2- site, O2- is bonded to two Cu3+, one Zn2+, and one Te6+ atom to form distorted corner-sharing OZnCu2Te tetrahedra. In the eleventh O2- site, O2- is bonded in a water-like geometry to one Cu3+ and one Te6+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cu3+ and one Te6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu3+ and one Te6+ atom. In the fourteenth O2- site, O2- is bonded to three Cu3+ and one Te6+ atom to form distorted edge-sharing OCu3Te tetrahedra. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to one Cu3+, one Zn2+, and one Te6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu3+, one Zn2+, and one Te6+ atom. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to one Cu3+, one Zn2+, and one Te6+ atom. In the eighteenth O2- site, O2- is bonded to three Cu3+ and one Te6+ atom to form distorted corner-sharing OCu3Te tetrahedra. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to two Cu3+ and one Te6+ atom. In the twentieth O2- site, O2- is bonded in a water-like geometry to one Cu3+ and one Te6+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu3+, one Zn2+, and one Te6+ atom. In the twenty-second O2- site, O2- is bonded to three Cu3+ and one Te6+ atom to form distorted OCu3Te tetrahedra that share a cornercorner with one OZnCu2Te tetrahedra and an edgeedge with one OCu3Te tetrahedra. In the twenty-third O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Cu3+, one Zn2+, and one Te6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu3+, one Zn2+, and one Te6+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu3+ and one Te6+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted T-shaped geometry to two Cu3+ and one Te6+ atom. In the twenty-seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Cu3+ and one Te6+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu3+, one Zn2+, and one Te6+ atom. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Cu3+, one Zn2+, and one Te6+ atom. In the thirtieth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Cu3+ and one Te6+ atom. In the thirty-first O2- site, O2- is bonded in a water-like geometry to one Cu3+ and one Te6+ atom. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu3+ and one Te6+ atom. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu3+, one Zn2+, and one Te6+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cu3+ and one Te6+ atom. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu3+, one Zn2+, and one Te6+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu3+, one Zn2+, and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr6YGa3(Cu2O7)3 by Materials Project

Sr6YGa3(Cu2O7)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.04 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.03 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.97 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.04 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.97 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.03 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.97 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.04 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.02 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.97 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.03 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.04 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.35–2.39 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.35–2.39 Å. There are eleven inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.90 Å) and two longer (1.91 Å) Cu–O bond length. In the second Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.94 Å. In the third Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.94 Å. In the fourth Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.95 Å. In the fifth Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.94 Å. In the sixth Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.90 Å) and two longer (1.91 Å) Cu–O bond length. In the seventh Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.94 Å. In the eighth Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–1.92 Å. In the ninth Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.94 Å. In the tenth Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.90 Å) and two longer (1.91 Å) Cu–O bond length. In the eleventh Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.94 Å. There are six inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.92 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.93 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.93 Å. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.93 Å. In the fifth Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.92 Å. In the sixth Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.93 Å. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Y3+, and two Cu3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Y3+, and two Cu3+ atoms. The O–Cu bond length is 1.95 Å. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+ and two Cu3+ atoms. In the fourth O2- site, O2- is bonded to two Sr2+ and two Ga3+ atoms to form distorted corner-sharing OSr2Ga2 tetrahedra. In the fifth O2- site, O2- is bonded to two Sr2+ and two Ga3+ atoms to form distorted corner-sharing OSr2Ga2 tetrahedra. In the sixth O2- site, O2- is bonded to two Sr2+ and two Ga3+ atoms to form distorted corner-sharing OSr2Ga2 tetrahedra. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Y3+, and two Cu3+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+ and two Cu3+ atoms. The O–Cu bond length is 1.85 Å. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Y3+, and two Cu3+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Ga3+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Ga3+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Ga3+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Y3+, and two Cu3+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Y3+, and two Cu3+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Cu3+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Y3+, and two Cu3+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Cu3+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Y3+, and two Cu3+ atoms. In the nineteenth O2- site, O2- is bonded to two Sr2+ and two Ga3+ atoms to form distorted corner-sharing OSr2Ga2 tetrahedra. In the twentieth O2- site, O2- is bonded to two Sr2+ and two Ga3+ atoms to form distorted corner-sharing OSr2Ga2 tetrahedra. In the twenty-first O2- site, O2- is bonded to two Sr2+ and two Ga3+ atoms to form distorted corner-sharing OSr2Ga2 tetrahedra. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Y3+, and two Cu3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+ and two Cu3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Y3+, and two Cu3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Y3+, and two Cu3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Y3+, and two Cu3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+ and two Cu3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Ga3+ atom. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Ga3+ atom. In the thirtieth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Ga3+ atom. In the thirty-first O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Ga3+ atom. In the thirty-second O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Ga3+ atom. In the thirty-third O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Ga3+ atom. In the thirty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Ga3+ atom. In the thirty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Ga3+ atom. In the thirty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Ga3+ atom. In the thirty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Y3+, and two Cu3+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Y3+, and two Cu3+ atoms. The O–Cu bond length is 1.93 Å. In the thirty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Cu3+ atoms. In the fortieth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Y3+, and two Cu3+ atoms. In the forty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Cu3+ atoms. The O–Cu bond length is 1.85 Å. In the forty-second O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Y3+, and two Cu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuAsSe by Materials Project

CuAsSe crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are three inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to one As1- and three Se2- atoms to form CuAsSe3 tetrahedra that share a cornercorner with one SeCu3As tetrahedra and corners with six CuAsSe3 tetrahedra. The Cu–As bond length is 2.38 Å. There are one shorter (2.41 Å) and two longer (2.43 Å) Cu–Se bond lengths. In the second Cu3+ site, Cu3+ is bonded to one As1- and three Se2- atoms to form CuAsSe3 tetrahedra that share a cornercorner with one SeCu3As tetrahedra and corners with six CuAsSe3 tetrahedra. The Cu–As bond length is 2.39 Å. There are two shorter (2.42 Å) and one longer (2.43 Å) Cu–Se bond lengths. In the third Cu3+ site, Cu3+ is bonded to one As1- and three Se2- atoms to form CuAsSe3 tetrahedra that share a cornercorner with one SeCu3As tetrahedra and corners with six CuAsSe3 tetrahedra. The Cu–As bond length is 2.39 Å. There are two shorter (2.41 Å) and one longer (2.42 Å) Cu–Se bond lengths. There are three inequivalent As1- sites. In the first As1- site, As1- is bonded in a 2-coordinate geometry to one Cu3+, two As1-, and one Se2- atom. There are one shorter (2.53 Å) and one longer (2.60 Å) As–As bond lengths. The As–Se bond length is 2.45 Å. In the second As1- site, As1- is bonded in a 4-coordinate geometry to one Cu3+, two As1-, and one Se2- atom. The As–As bond length is 2.56 Å. The As–Se bond length is 2.45 Å. In the third As1- site, As1- is bonded in a 4-coordinate geometry to one Cu3+, two As1-, and one Se2- atom. The As–As bond length is 2.56 Å. The As–Se bond length is 2.46 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Cu3+ and one As1- atom to form SeCu3As tetrahedra that share a cornercorner with one CuAsSe3 tetrahedra and corners with six SeCu3As tetrahedra. In the second Se2- site, Se2- is bonded to three Cu3+ and one As1- atom to form SeCu3As tetrahedra that share a cornercorner with one CuAsSe3 tetrahedra and corners with six SeCu3As tetrahedra. In the third Se2- site, Se2- is bonded to three Cu3+ and one As1- atom to form SeCu3As tetrahedra that share a cornercorner with one CuAsSe3 tetrahedra and corners with six SeCu3As tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2CuSbO5 by Materials Project

Li2CuSbO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.77 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three SbO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 13–19°. There are a spread of Li–O bond distances ranging from 2.03–2.38 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three SbO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 14–18°. There are a spread of Li–O bond distances ranging from 1.97–2.36 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.70 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.93 Å. In the second Cu3+ site, Cu3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–2.61 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three LiO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–19°. There are a spread of Sb–O bond distances ranging from 1.98–2.06 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three LiO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–18°. There are a spread of Sb–O bond distances ranging from 1.92–2.12 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Cu3+, and one Sb5+ atom to form distorted OLi2CuSb trigonal pyramids that share corners with six OLi2Cu2Sb square pyramids, a cornercorner with one OLi3Sb trigonal pyramid, and edges with two OLi3Sb2 square pyramids. In the second O2- site, O2- is bonded to two Li1+, two Cu3+, and one Sb5+ atom to form OLi2Cu2Sb square pyramids that share corners with four OLi3Sb2 square pyramids, corners with four OLi2CuSb trigonal pyramids, and edges with two OLi3Sb2 square pyramids. In the third O2- site, O2- is bonded to three Li1+ and two Sb5+ atoms to form distorted OLi3Sb2 square pyramids that share corners with two equivalent OLi2Cu2Sb square pyramids, corners with two OLi2CuSb trigonal pyramids, edges with three OLi2Cu2Sb square pyramids, and edges with two OLi2CuSb trigonal pyramids. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Cu3+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cu3+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded to three Li1+ and one Sb5+ atom to form distorted OLi3Sb trigonal pyramids that share corners with six OLi2Cu2Sb square pyramids, a cornercorner with one OLi2CuSb trigonal pyramid, and edges with two OLi3Sb2 square pyramids. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, two Cu3+, and one Sb5+ atom. In the eighth O2- site, O2- is bonded to three Li1+ and two Sb5+ atoms to form distorted OLi3Sb2 square pyramids that share corners with two equivalent OLi2Cu2Sb square pyramids, corners with two equivalent OLi3Sb trigonal pyramids, edges with three OLi3Sb2 square pyramids, and edges with two OLi2CuSb trigonal pyramids. In the ninth O2- site, O2- is bonded to two Li1+, two Cu3+, and one Sb5+ atom to form distorted OLi2Cu2Sb square pyramids that share corners with four OLi2Cu2Sb square pyramids, corners with four OLi2CuSb trigonal pyramids, and edges with two OLi2Cu2Sb square pyramids. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Cu3+, and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2CO5 by Materials Project

Cu2CO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of Cu–O bond distances ranging from 1.86–2.48 Å. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of Cu–O bond distances ranging from 1.91–2.33 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.24–1.33 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cu3+ and one C4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Cu3+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cu3+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cu3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCuAsO5 by Materials Project

MgCuAsO5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.05–2.58 Å. In the second Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.05–2.58 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four AsO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.84–2.44 Å. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four AsO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.84–2.44 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 46–66°. There are a spread of As–O bond distances ranging from 1.69–1.79 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 46–66°. There are a spread of As–O bond distances ranging from 1.69–1.79 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu3+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu3+ and one As5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Cu3+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Cu3+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Cu3+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Cu3+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Cu3+ atoms. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Cu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3CuF6 by Materials Project

Li3CuF6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share a cornercorner with one LiF6 octahedra, corners with four CuF6 octahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Li–F bond distances ranging from 1.86–1.92 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–2.47 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.41 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.88–2.19 Å. In the fifth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with two equivalent LiF4 tetrahedra, and edges with two equivalent CuF6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Li–F bond distances ranging from 2.01–2.10 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent LiF4 tetrahedra and edges with two equivalent LiF6 octahedra. There are a spread of Cu–F bond distances ranging from 1.91–1.93 Å. In the second Cu3+ site, Cu3+ is bonded to six F1- atoms to form CuF6 octahedra that share a cornercorner with one LiF6 octahedra and corners with three equivalent LiF4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Cu–F bond distances ranging from 1.90–1.94 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Cu3+ atom. In the second F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Cu3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Cu3+ atom. In the fourth F1- site, F1- is bonded to three Li1+ and one Cu3+ atom to form distorted corner-sharing FLi3Cu tetrahedra. In the fifth F1- site, F1- is bonded to three Li1+ and one Cu3+ atom to form a mixture of distorted edge and corner-sharing FLi3Cu trigonal pyramids. In the sixth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Cu3+ atom. In the seventh F1- site, F1- is bonded to three Li1+ and one Cu3+ atom to form a mixture of distorted edge and corner-sharing FLi3Cu tetrahedra. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Cu3+ atom. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Cu3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4(Cu2O5)3 by Materials Project

Y4(Cu2O5)3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are eight inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing YO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Y–O bond distances ranging from 2.19–2.42 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing YO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 29–63°. There are a spread of Y–O bond distances ranging from 2.17–2.51 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing YO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of Y–O bond distances ranging from 2.20–2.48 Å. In the fourth Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing YO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Y–O bond distances ranging from 2.17–2.46 Å. In the fifth Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.20–2.51 Å. In the sixth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted corner-sharing YO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Y–O bond distances ranging from 2.14–2.43 Å. In the seventh Y3+ site, Y3+ is bonded to six O2- atoms to form distorted corner-sharing YO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Y–O bond distances ranging from 2.17–2.42 Å. In the eighth Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.18–2.53 Å. There are twelve inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.84 Å. In the second Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.87 Å. In the third Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.83–1.91 Å. In the fourth Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.82 Å) and three longer (1.84 Å) Cu–O bond length. In the fifth Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.89 Å. In the sixth Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is three shorter (1.85 Å) and one longer (1.89 Å) Cu–O bond length. In the seventh Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.83 Å) and three longer (1.84 Å) Cu–O bond length. In the eighth Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.83–1.91 Å. In the ninth Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.88 Å. In the tenth Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.83 Å) and three longer (1.84 Å) Cu–O bond length. In the eleventh Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.89 Å. In the twelfth Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.88 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Cu3+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Y3+ and one Cu3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Cu3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Y3+ and one Cu3+ atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Y3+ and one Cu3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Cu3+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Y3+ and two Cu3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Y3+ and two Cu3+ atoms. In the ninth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Y3+ and two Cu3+ atoms. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Y3+ and two Cu3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Y3+ and two Cu3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Y3+ and two Cu3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and two Cu3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and two Cu3+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cu3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and two Cu3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and two Cu3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cu3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Y3+ and two Cu3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Y3+ and two Cu3+ atoms. In the twenty-first O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Y3+ and two Cu3+ atoms. In the twenty-second O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Y3+ and two Cu3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Y3+ and two Cu3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Y3+ and two Cu3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Y3+ and one Cu3+ atom. In the twenty-sixth O2- site, O2- is bonded in a trigonal planar geometry to two Y3+ and one Cu3+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Cu3+ atom. In the twenty-eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Y3+ and one Cu3+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Cu3+ atom. In the thirtieth O2- site, O2- is bonded in a trigonal planar geometry to two Y3+ and one Cu3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnCuAsO5 by Materials Project

CuZnAsO5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one ZnO5 square pyramid, corners with four AsO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with two equivalent ZnO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.87–2.37 Å. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one ZnO5 square pyramid, corners with four AsO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with two equivalent ZnO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.87–2.38 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 square pyramids that share a cornercorner with one CuO6 octahedra, corners with two equivalent ZnO5 square pyramids, corners with four AsO4 tetrahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Zn–O bond distances ranging from 1.93–2.56 Å. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 square pyramids that share a cornercorner with one CuO6 octahedra, corners with two equivalent ZnO5 square pyramids, corners with four AsO4 tetrahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Zn–O bond distances ranging from 1.93–2.55 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four CuO6 octahedra and corners with four ZnO5 square pyramids. The corner-sharing octahedra tilt angles range from 45–64°. There are a spread of As–O bond distances ranging from 1.70–1.78 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four CuO6 octahedra and corners with four ZnO5 square pyramids. The corner-sharing octahedra tilt angles range from 45–64°. There are a spread of As–O bond distances ranging from 1.70–1.78 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu3+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu3+ and one As5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu3+, one Zn2+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu3+, one Zn2+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Cu3+, two Zn2+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Cu3+, two Zn2+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Cu3+ and one Zn2+ atom. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Cu3+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗