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DOE OSTI2020

Materials Data on Mg2CuIrO6 by Materials Project

Mg2IrCuO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Mg–O bond distances ranging from 2.03–2.72 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There is four shorter (1.96 Å) and two longer (1.98 Å) Ir–O bond length. Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Cu–O bond distances ranging from 2.00–2.22 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+, one Ir5+, and one Cu3+ atom to form distorted corner-sharing OMg2CuIr trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Mg2+, one Ir5+, and one Cu3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+, one Ir5+, and one Cu3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5Cu2(RhO6)2 by Materials Project

Ca5Cu2(RhO6)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.73 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.97 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.83 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.84 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.77 Å. There are two inequivalent Rh4+ sites. In the first Rh4+ site, Rh4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Rh–O bond distances ranging from 1.99–2.06 Å. In the second Rh4+ site, Rh4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Rh–O bond distances ranging from 1.95–2.06 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 1.88–1.91 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 1.86–1.92 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ca2+ and one Rh4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+, one Rh4+, and one Cu3+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ca2+ and one Rh4+ atom. In the fourth O2- site, O2- is bonded to four Ca2+ and one Rh4+ atom to form distorted edge-sharing OCa4Rh square pyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Rh4+, and one Cu3+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Rh4+, and one Cu3+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Rh4+, and one Cu3+ atom. In the eighth O2- site, O2- is bonded to four Ca2+ and one Rh4+ atom to form distorted edge-sharing OCa4Rh square pyramids. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Rh4+, and one Cu3+ atom. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Rh4+, and one Cu3+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Rh4+, and one Cu3+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Rh4+, and one Cu3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Cu2(OF)4 by Materials Project

Sr3Cu2(OF)4 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to eight O2- and four equivalent F1- atoms to form SrO8F4 cuboctahedra that share corners with four equivalent SrO8F4 cuboctahedra, faces with four equivalent SrO8F4 cuboctahedra, and faces with eight equivalent CuO4F2 octahedra. There are four shorter (2.76 Å) and four longer (2.87 Å) Sr–O bond lengths. All Sr–F bond lengths are 2.69 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to four O2- and six F1- atoms. There are two shorter (2.68 Å) and two longer (2.78 Å) Sr–O bond lengths. There are two shorter (2.63 Å) and four longer (2.70 Å) Sr–F bond lengths. Cu3+ is bonded to four O2- and two F1- atoms to form CuO4F2 octahedra that share corners with five equivalent CuO4F2 octahedra and faces with four equivalent SrO8F4 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. All Cu–O bond lengths are 1.91 Å. There are one shorter (2.07 Å) and one longer (2.10 Å) Cu–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Cu3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Cu3+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent Sr2+ and two equivalent Cu3+ atoms to form a mixture of distorted edge and corner-sharing FSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent Sr2+ and one Cu3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to four equivalent Sr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2YCu3O8 by Materials Project

YBa2Cu3O8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eight equivalent BaO12 cuboctahedra, faces with five equivalent BaO12 cuboctahedra, faces with four equivalent CuO6 octahedra, and faces with four equivalent CuO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.77–3.13 Å. Y3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Y–O bond lengths are 2.41 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent CuO6 octahedra, corners with two equivalent CuO5 square pyramids, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.97 Å) and two longer (2.00 Å) Cu–O bond length. In the second Cu3+ site, Cu3+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one CuO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.00 Å) and one longer (2.01 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu3+ atoms. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two Cu3+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Cu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCu(PO3)4 by Materials Project

LiCu(PO3)4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.35 Å. Cu3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.86 Å) and three longer (1.88 Å) Cu–O bond length. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.47–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ atom. 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 2-coordinate geometry to one Cu3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCu(PO3)4 by Materials Project

LiCu(PO3)4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.16 Å. Cu3+ 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 1.94–2.29 Å. There are four 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 43–48°. There are a spread of P–O bond distances ranging from 1.51–1.61 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 39–51°. There is two shorter (1.51 Å) and two longer (1.59 Å) P–O bond length. In the third 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 3–48°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Cu3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu3+ and one P5+ atom. 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 one Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCu(HO)4 by Materials Project

LiCu(HO)4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.13 Å. 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 1.84–1.87 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Cu3+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Cu3+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Cu3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cu3+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Cu2O5 by Materials Project

Sr2Cu2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.00 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent CuO6 octahedra and corners with two equivalent CuO4 tetrahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Cu–O bond distances ranging from 1.95–2.21 Å. In the second Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with two equivalent CuO4 tetrahedra. The corner-sharing octahedral tilt angles are 21°. There is three shorter (1.85 Å) and one longer (1.94 Å) Cu–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Cu3+ atoms to form distorted OSr4Cu2 octahedra that share corners with two equivalent OSr4Cu2 octahedra, corners with four equivalent OSr2Cu2 trigonal pyramids, edges with two equivalent OSr4Cu2 octahedra, and faces with four equivalent OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+ and two Cu3+ atoms. In the third O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent Cu3+ atoms to form distorted OSr2Cu2 trigonal pyramids that share corners with eight equivalent OSr4Cu2 octahedra and corners with two equivalent OSr2Cu2 trigonal pyramids. The corner-sharing octahedra tilt angles range from 20–76°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCu2(GeO3)4 by Materials Project

CaCu2(GeO3)4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.56 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 three GeO4 tetrahedra, corners with two equivalent GeO5 trigonal bipyramids, and an edgeedge with one GeO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.88–2.32 Å. In the second Cu3+ site, Cu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.52 Å. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–65°. There is three shorter (1.77 Å) and one longer (1.80 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. In the third Ge4+ site, Ge4+ is bonded to five O2- atoms to form GeO5 trigonal bipyramids that share corners with two equivalent CuO6 octahedra, corners with two equivalent GeO5 trigonal bipyramids, and an edgeedge with one GeO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 42°. There are a spread of Ge–O bond distances ranging from 1.80–1.97 Å. In the fourth Ge4+ site, Ge4+ is bonded to five O2- atoms to form GeO5 trigonal bipyramids that share corners with two equivalent GeO5 trigonal bipyramids, an edgeedge with one CuO6 octahedra, and an edgeedge with one GeO5 trigonal bipyramid. There are a spread of Ge–O bond distances ranging from 1.77–2.08 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Cu3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cu3+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to one Ca2+, two Cu3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Ge4+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu3+ and two Ge4+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, one Cu3+, and two Ge4+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one Ge4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Cu3+, and one Ge4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu3+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Fe3Cu(PO4)6 by Materials Project

Li6Fe3Cu(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first 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 2.05–2.44 Å. In the second 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 2.10–2.48 Å. In the third 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 2.02–2.51 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 2.06–2.79 Å. In the fifth 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 2.09–2.82 Å. In the sixth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.84 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.08 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.05 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.12 Å. Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.11 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 a cornercorner with one CuO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–45°. There are a spread of P–O bond distances ranging from 1.54–1.56 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 FeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–45°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. In the third 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 FeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–46°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the fourth 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 FeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–48°. There are a spread of P–O bond distances ranging from 1.52–1.57 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 and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 18–46°. There are a spread of P–O bond distances ranging from 1.53–1.57 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 and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 18–48°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe3+, and one P5+ atom. In the ninth O2- site, O2- is bonded to two Li1+, one Fe3+, and one P5+ atom to form distorted edge-sharing OLi2FeP trigonal pyramids. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded to three Li1+, one Cu3+, and one P5+ atom to form distorted OLi3CuP trigonal bipyramids that share a cornercorner with one OLi2FeP trigonal pyramid and a faceface with one OLi3CuP trigonal bipyramid. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded to two Li1+, one Fe3+, and one P5+ atom to form distorted OLi2FeP trigonal pyramids that share corners with two OLi3CuP trigonal bipyramids and an edgeedge with one OLi2FeP trigonal pyramid. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+, one Fe3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+, one Fe3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Cu3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+, one Fe3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded to three Li1+, one Cu3+, and one P5+ atom to form distorted OLi3CuP trigonal bipyramids that share a cornercorner with one OLi2FeP trigonal pyramid and a faceface with one OLi3CuP trigonal bipyramid. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Fe3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3CuO3 by Materials Project

Li3CuO3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted corner-sharing LiO4 tetrahedra. There is two shorter (1.95 Å) and two longer (1.98 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.26 Å. Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.84 Å) and two longer (1.89 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Cu3+ atoms to form distorted OLi4Cu2 octahedra that share corners with two equivalent OLi4Cu2 octahedra, corners with two equivalent OLi4Cu trigonal bipyramids, an edgeedge with one OLi4Cu2 octahedra, and edges with six equivalent OLi4Cu trigonal bipyramids. The corner-sharing octahedral tilt angles are 48°. In the second O2- site, O2- is bonded to four Li1+ and one Cu3+ atom to form distorted OLi4Cu trigonal bipyramids that share a cornercorner with one OLi4Cu2 octahedra, corners with six equivalent OLi4Cu trigonal bipyramids, edges with three equivalent OLi4Cu2 octahedra, and an edgeedge with one OLi4Cu trigonal bipyramid. The corner-sharing octahedral tilt angles are 4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3Cu2(AsO4)4 by Materials Project

Cu2Zn3(AsO4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. 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 1.85–1.91 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 1.82–1.93 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with five AsO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–2.37 Å. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with five AsO4 tetrahedra and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.95–2.30 Å. In the third Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with five AsO4 tetrahedra and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.96–2.26 Å. There are four inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five ZnO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.69–1.77 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three ZnO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.69–1.78 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three ZnO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.68–1.80 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four ZnO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.66–1.81 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu3+, one Zn2+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu3+, one Zn2+, and one As5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Cu3+, one Zn2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one As5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Cu3+, one Zn2+, and one As5+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Cu3+, one Zn2+, and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one Cu3+, one Zn2+, and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one As5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one As5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCu2(Si2O5)4 by Materials Project

CaCu2(Si2O5)4 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.62 Å) Ca–O bond lengths. Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.82 Å) and two longer (1.87 Å) Cu–O bond length. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Cu3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCu2(GeO3)4 by Materials Project

CaCu2(GeO3)4 is Esseneite-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.52 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six GeO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are four shorter (1.97 Å) and two longer (2.18 Å) Cu–O bond lengths. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six GeO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.02–2.06 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three CuO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–61°. There are a spread of Ge–O bond distances ranging from 1.74–1.80 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three CuO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–61°. There are a spread of Ge–O bond distances ranging from 1.77–1.80 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ge4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ge4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Cu3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu3+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded to one Ca2+, two Cu3+, and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OCaCu2Ge tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu3+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCu(PO3)4 by Materials Project

LiCu(PO3)4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.76 Å. Cu3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.86 Å) and two longer (1.87 Å) Cu–O bond length. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.47–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cu3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsCuS6 by Materials Project

CsCuS6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to fourteen S+0.67- atoms. There are a spread of Cs–S bond distances ranging from 3.76–4.21 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven S+0.67- atoms. There are a spread of Cs–S bond distances ranging from 3.69–4.14 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to four S+0.67- atoms to form edge-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.42 Å. In the second Cu3+ site, Cu3+ is bonded in a distorted rectangular see-saw-like geometry to four S+0.67- atoms. There are a spread of Cu–S bond distances ranging from 2.28–2.44 Å. There are twelve inequivalent S+0.67- sites. In the first S+0.67- site, S+0.67- is bonded in a 2-coordinate geometry to three Cs1+, two Cu3+, and one S+0.67- atom. The S–S bond length is 2.11 Å. In the second S+0.67- site, S+0.67- is bonded in a 2-coordinate geometry to two Cs1+ and two S+0.67- atoms. The S–S bond length is 2.05 Å. In the third S+0.67- site, S+0.67- is bonded in a distorted water-like geometry to two equivalent Cs1+ and two S+0.67- atoms. The S–S bond length is 2.11 Å. In the fourth S+0.67- site, S+0.67- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two S+0.67- atoms. The S–S bond length is 2.05 Å. In the fifth S+0.67- site, S+0.67- is bonded in a 2-coordinate geometry to two Cs1+ and two S+0.67- atoms. The S–S bond length is 2.10 Å. In the sixth S+0.67- site, S+0.67- is bonded in a 2-coordinate geometry to three Cs1+, two equivalent Cu3+, and one S+0.67- atom. In the seventh S+0.67- site, S+0.67- is bonded in a 2-coordinate geometry to two equivalent Cs1+, two Cu3+, and one S+0.67- atom. The S–S bond length is 2.11 Å. In the eighth S+0.67- site, S+0.67- is bonded in a 4-coordinate geometry to two Cs1+ and two S+0.67- atoms. The S–S bond length is 2.07 Å. In the ninth S+0.67- site, S+0.67- is bonded in a distorted water-like geometry to one Cs1+ and two S+0.67- atoms. The S–S bond length is 2.10 Å. In the tenth S+0.67- site, S+0.67- is bonded in a distorted water-like geometry to two equivalent Cs1+ and two S+0.67- atoms. The S–S bond length is 2.07 Å. In the eleventh S+0.67- site, S+0.67- is bonded in a 4-coordinate geometry to two Cs1+ and two S+0.67- atoms. The S–S bond length is 2.09 Å. In the twelfth S+0.67- site, S+0.67- is bonded in a 2-coordinate geometry to two Cs1+, two equivalent Cu3+, and one S+0.67- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeCu3(PO4)4 by Materials Project

FeCu3(PO4)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form distorted FeO6 pentagonal pyramids that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.25 Å. There are three inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.87 Å) and three longer (1.89 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 is two shorter (1.85 Å) and two longer (1.92 Å) Cu–O bond length. In the third Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.86 Å) and three longer (1.88 Å) Cu–O bond length. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 pentagonal pyramid and an edgeedge with one FeO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 pentagonal pyramids. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Cu3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaNb2CuBrO7 by Materials Project

CaNb2CuO7Br crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, and faces with eight equivalent NbO6 octahedra. There are eight shorter (2.67 Å) and four longer (2.80 Å) Ca–O bond lengths. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with five equivalent NbO6 octahedra and faces with four equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–20°. There are a spread of Nb–O bond distances ranging from 1.86–2.13 Å. Cu3+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Br1- atoms. Both Cu–O bond lengths are 1.80 Å. All Cu–Br bond lengths are 2.80 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Cu3+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two equivalent Nb5+ atoms. Br1- is bonded in a square co-planar geometry to four equivalent Cu3+ atoms.

36 MATERIALS SCIENCE↗