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DOE OSTI2020

Materials Data on Cu3Te2(BrO3)2 by Materials Project

Cu3(TeO3)2Br2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Cu3(TeO3)2Br2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four O2- and one Br1- atom to form distorted edge-sharing CuBrO4 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.21 Å. The Cu–Br bond length is 2.43 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.87 Å) and two longer (1.96 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Te4+ atom. Br1- is bonded in a distorted single-bond geometry to one Cu2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Cu3Se2(ClO3)2 by Materials Project

Cu3(SeO3)2Cl2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Cu3(SeO3)2Cl2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four O2- and one Cl1- atom to form distorted edge-sharing CuClO4 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.30 Å. The Cu–Cl bond length is 2.22 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.69 Å) and two longer (1.80 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Se4+ atom. Cl1- is bonded in a single-bond geometry to one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuSCl by Materials Project

CuSCl crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of one CuSCl ribbon oriented in the (0, 1, 0) direction. there are four inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to two S2- and three Cl1- atoms to form a mixture of distorted edge and corner-sharing CuS2Cl3 square pyramids. There are one shorter (2.31 Å) and one longer (2.38 Å) Cu–S bond lengths. There are a spread of Cu–Cl bond distances ranging from 2.31–2.95 Å. In the second Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to two S2- and two Cl1- atoms. There are one shorter (2.32 Å) and one longer (2.36 Å) Cu–S bond lengths. There are one shorter (2.28 Å) and one longer (2.33 Å) Cu–Cl bond lengths. In the third Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to two equivalent S2- and two equivalent Cl1- atoms. Both Cu–S bond lengths are 2.33 Å. Both Cu–Cl bond lengths are 2.33 Å. In the fourth Cu3+ site, Cu3+ is bonded in a distorted rectangular see-saw-like geometry to two equivalent S2- and two equivalent Cl1- atoms. Both Cu–S bond lengths are 2.35 Å. Both Cu–Cl bond lengths are 2.33 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two Cu3+ and one S2- atom. The S–S bond length is 2.03 Å. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two Cu3+ and one S2- atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two Cu3+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Cu3+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cu3+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Cu3+ atoms. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cu3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on AlCuO3 by Materials Project

CuAlO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six CuO6 octahedra, corners with four AlO6 pentagonal pyramids, and edges with four AlO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Cu–O bond distances ranging from 1.90–2.45 Å. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six CuO6 octahedra, corners with four AlO6 pentagonal pyramids, and edges with four AlO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 56–58°. There are four shorter (1.91 Å) and two longer (2.47 Å) Cu–O bond lengths. In the third Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six CuO6 octahedra, corners with four AlO6 pentagonal pyramids, and edges with four AlO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 56–58°. There are four shorter (1.91 Å) and two longer (2.46 Å) Cu–O bond lengths. In the fourth Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six CuO6 octahedra, corners with four AlO6 pentagonal pyramids, and edges with four AlO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Cu–O bond distances ranging from 1.90–2.48 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form distorted AlO6 pentagonal pyramids that share corners with four CuO6 octahedra, corners with two equivalent AlO6 pentagonal pyramids, edges with four CuO6 octahedra, and edges with two equivalent AlO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 55–80°. There are a spread of Al–O bond distances ranging from 1.80–2.02 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form distorted AlO6 pentagonal pyramids that share corners with four CuO6 octahedra, corners with two equivalent AlO6 pentagonal pyramids, edges with four CuO6 octahedra, and edges with two equivalent AlO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 55–80°. There are a spread of Al–O bond distances ranging from 1.80–2.02 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Cu3+ and two Al3+ atoms to form a mixture of edge and corner-sharing OAl2Cu2 tetrahedra. In the second O2- site, O2- is bonded to two Cu3+ and two Al3+ atoms to form a mixture of edge and corner-sharing OAl2Cu2 tetrahedra. In the third O2- site, O2- is bonded to two Cu3+ and two Al3+ atoms to form a mixture of edge and corner-sharing OAl2Cu2 tetrahedra. In the fourth O2- site, O2- is bonded to two Cu3+ and two Al3+ atoms to form a mixture of edge and corner-sharing OAl2Cu2 tetrahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu3+ and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu3+ and two Al3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Y(CuS2)3 by Materials Project

Y(CuS2)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Y3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Y–S bond distances ranging from 2.62–3.16 Å. There are three inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.24–2.43 Å. In the second Cu3+ site, Cu3+ is bonded in a 2-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.24–2.77 Å. In the third Cu3+ site, Cu3+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.27–2.37 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Y3+, one Cu3+, and one S2- atom. The S–S bond length is 2.13 Å. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Y3+, one Cu3+, and one S2- atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Cu3+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Y3+, three Cu3+, and one S2- atom. The S–S bond length is 2.13 Å. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one Y3+ and three Cu3+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to one Y3+, three Cu3+, and one S2- atom.

36 MATERIALS SCIENCE↗
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Materials Data on LiCu2F7 by Materials Project

LiCu2F7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.93–2.50 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Cu–F bond distances ranging from 1.84–2.37 Å. In the second Cu3+ site, Cu3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Cu–F bond distances ranging from 1.79–2.50 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a water-like geometry to two equivalent Cu3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cu3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Cu3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Cu3+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and two Cu3+ atoms. In the sixth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Cu3+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and one Cu3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on V2Cu3H6O11 by Materials Project

Cu3(OH)2V2O7(H2O)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional and consists of eight water molecules and one Cu3(OH)2V2O7 framework. In the Cu3(OH)2V2O7 framework, there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six CuO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of V–O bond distances ranging from 1.68–1.80 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six CuO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of V–O bond distances ranging from 1.68–1.80 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four VO4 tetrahedra and edges with four CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.37 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four VO4 tetrahedra and edges with four CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.61 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four VO4 tetrahedra and edges with four CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.63 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and two Cu2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and two Cu2+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Cu2+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Cu2+ atoms. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Cu2+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Cu2+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Cu2+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two V5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCuF4 by Materials Project

LiCuF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Li–F bond distances ranging from 2.06–2.63 Å. In the second Li1+ site, Li1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Li–F bond distances ranging from 2.07–2.64 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 22–48°. There are a spread of Cu–F bond distances ranging from 1.84–1.98 Å. In the second Cu3+ site, Cu3+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 22–48°. There are a spread of Cu–F bond distances ranging from 1.84–1.98 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Cu3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Cu3+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to three Li1+ and one Cu3+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to three Li1+ and one Cu3+ atom. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Cu3+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cu3+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two equivalent Cu3+ atoms. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two equivalent Cu3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on CaCu3P3O13 by Materials Project

CaCu3P3O13 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with five CuO6 octahedra, corners with two equivalent CuO5 square pyramids, corners with three equivalent PO4 tetrahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Ca–O bond distances ranging from 2.38–2.51 Å. There are three inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with three equivalent CaO7 pentagonal bipyramids, a cornercorner with one CuO5 square pyramid, corners with three PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Cu–O bond distances ranging from 1.91–2.24 Å. 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 two equivalent CaO7 pentagonal bipyramids, and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Cu–O bond distances ranging from 1.92–2.07 Å. In the third Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with two equivalent CaO7 pentagonal bipyramids, corners with four PO4 tetrahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Cu–O bond distances ranging from 1.96–2.09 Å. There are three 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, corners with three equivalent CuO5 square pyramids, and an edgeedge with one CaO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 45°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CuO6 octahedra, a cornercorner with one CuO5 square pyramid, and an edgeedge with one CaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO6 octahedra, corners with three equivalent CaO7 pentagonal bipyramids, a cornercorner with one CuO5 square pyramid, and an edgeedge with one CuO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There is three shorter (1.54 Å) and one longer (1.58 Å) P–O bond length. 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 P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Cu3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Cu3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Cu3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Cu3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Cu3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Cu3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3AsO7 by Materials Project

Cu3AsO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with three equivalent AsO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.88–2.23 Å. In the second Cu3+ site, Cu3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.81–2.51 Å. In the third Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with three equivalent AsO4 tetrahedra and edges with two equivalent CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.82–2.43 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent CuO6 octahedra and corners with three equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 35–53°. There are a spread of As–O bond distances ranging from 1.68–1.79 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cu3+ and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Cu3+ and one As5+ atom. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu3+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu3+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to two Cu3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Cu3+ and one As5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on CuPO4 by Materials Project

CuPO4 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 in a square co-planar geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (1.90 Å) Cu–O bond length. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.86–2.48 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2(SO4)3 by Materials Project

Cu2(SO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cu3+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five SO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.89–2.30 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ 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 1.43–1.52 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CuO5 trigonal bipyramids. There is two shorter (1.46 Å) and two longer (1.52 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu3+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu3+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2(SO4)3 by Materials Project

Cu2(SO4)3 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 CuO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.13 Å. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.98–2.08 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 28–46°. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 24–46°. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 40–45°. There is one shorter (1.48 Å) and three longer (1.49 Å) S–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 Cu3+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu3+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu3+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu3+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu3+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdCuPbC3O11 by Materials Project

NdCuPbC3O11 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.43–2.90 Å. Cu3+ is bonded in a distorted square pyramidal geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.76–2.46 Å. Pb4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.43–2.90 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.33 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+, one Pb4+, and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cu3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+, one Pb4+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+, one Pb4+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, one Cu3+, and one Pb4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+, one Cu3+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+, one Pb4+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu3+, one Pb4+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2CuSbO6 by Materials Project

CuZn2SbO6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent SbO6 octahedra, corners with two equivalent ZnO6 tetrahedra, and edges with two equivalent ZnO6 tetrahedra. The corner-sharing octahedra tilt angles range from 37–50°. There are a spread of Cu–O bond distances ranging from 1.87–2.45 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.11–2.64 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 tetrahedra that share corners with two equivalent CuO6 octahedra, corners with two equivalent SbO6 octahedra, edges with two equivalent CuO6 octahedra, edges with two equivalent SbO6 octahedra, and edges with two equivalent ZnO6 tetrahedra. The corner-sharing octahedra tilt angles range from 65–73°. There are a spread of Zn–O bond distances ranging from 2.00–2.65 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent CuO6 octahedra, corners with two equivalent ZnO6 tetrahedra, and edges with two equivalent ZnO6 tetrahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of Sb–O bond distances ranging from 1.96–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cu3+, two equivalent Zn2+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cu3+, three Zn2+, and one Sb5+ atom. In the third O2- site, O2- is bonded to two Zn2+ and two equivalent Sb5+ atoms to form OZn2Sb2 tetrahedra that share corners with two equivalent OZn2Sb2 tetrahedra and corners with two equivalent OZn2Cu2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two equivalent Cu3+ and two Zn2+ atoms to form distorted OZn2Cu2 trigonal pyramids that share corners with two equivalent OZn2Sb2 tetrahedra and corners with two equivalent OZn2Cu2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Cu3F11 by Materials Project

Li2Cu3F11 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three F1- atoms. There is two shorter (1.87 Å) and one longer (2.10 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are two shorter (1.96 Å) and two longer (2.22 Å) Li–F bond lengths. In the third Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four F1- atoms. There are two shorter (1.95 Å) and two longer (2.20 Å) Li–F bond lengths. In the fourth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three F1- atoms. There are two shorter (1.86 Å) and one longer (2.14 Å) Li–F bond lengths. There are three inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 36–44°. There are a spread of Cu–F bond distances ranging from 1.85–2.00 Å. In the second Cu3+ site, Cu3+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 34–36°. There are a spread of Cu–F bond distances ranging from 1.81–1.94 Å. In the third Cu3+ site, Cu3+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 34–45°. There are a spread of Cu–F bond distances ranging from 1.85–2.01 Å. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Cu3+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Cu3+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Cu3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Cu3+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu3+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cu3+ atoms. In the seventh F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Cu3+ atom. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cu3+ atoms. In the ninth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Cu3+ atom. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu3+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Cu3+ atoms. In the twelfth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cu3+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Cu3+ atom. In the fourteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Cu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnCuF5 by Materials Project

CuZnF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu3+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with four equivalent ZnF7 pentagonal bipyramids, and edges with two equivalent ZnF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 32°. There are a spread of Cu–F bond distances ranging from 1.88–1.93 Å. Zn2+ is bonded to seven F1- atoms to form distorted ZnF7 pentagonal bipyramids that share corners with four equivalent CuF6 octahedra, edges with two equivalent CuF6 octahedra, and edges with two equivalent ZnF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 13–48°. There are a spread of Zn–F bond distances ranging from 1.92–2.39 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Cu3+ and two equivalent Zn2+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Cu3+ and two equivalent Zn2+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Cu3+ and one Zn2+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Cu3+ and one Zn2+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cu3+ and one Zn2+ 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↗