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DOE OSTI2020

Materials Data on Ta6Cr3Cu3C2 by Materials Project

Ta6Cr3Cu3C2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded in a 2-coordinate geometry to four Cr, two equivalent Cu, and two equivalent C atoms. There are two shorter (2.80 Å) and two longer (2.95 Å) Ta–Cr bond lengths. Both Ta–Cu bond lengths are 2.74 Å. Both Ta–C bond lengths are 2.21 Å. In the second Ta site, Ta is bonded in a distorted bent 150 degrees geometry to two equivalent Cr, four Cu, and two equivalent C atoms. Both Ta–Cr bond lengths are 3.00 Å. There are two shorter (2.77 Å) and two longer (2.90 Å) Ta–Cu bond lengths. Both Ta–C bond lengths are 2.15 Å. In the third Ta site, Ta is bonded in a 2-coordinate geometry to three Cr, three Cu, and two C atoms. There are a spread of Ta–Cr bond distances ranging from 2.86–2.94 Å. There are a spread of Ta–Cu bond distances ranging from 2.75–2.92 Å. There are one shorter (2.17 Å) and one longer (2.19 Å) Ta–C bond lengths. In the fourth Ta site, Ta is bonded in a distorted bent 150 degrees geometry to two equivalent Cr, four Cu, and two equivalent C atoms. Both Ta–Cr bond lengths are 3.01 Å. There are two shorter (2.74 Å) and two longer (2.92 Å) Ta–Cu bond lengths. Both Ta–C bond lengths are 2.18 Å. In the fifth Ta site, Ta is bonded in a distorted bent 150 degrees geometry to four Cr, two equivalent Cu, and two equivalent C atoms. There are two shorter (2.84 Å) and two longer (2.87 Å) Ta–Cr bond lengths. Both Ta–Cu bond lengths are 2.92 Å. Both Ta–C bond lengths are 2.17 Å. In the sixth Ta site, Ta is bonded in a distorted bent 150 degrees geometry to three Cr, three Cu, and two C atoms. There are a spread of Ta–Cr bond distances ranging from 2.83–2.97 Å. There are a spread of Ta–Cu bond distances ranging from 2.75–2.94 Å. There are one shorter (2.17 Å) and one longer (2.18 Å) Ta–C bond lengths. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six Ta, one Cr, and five Cu atoms to form distorted CrTa6CrCu5 cuboctahedra that share corners with three equivalent CrTa6Cr4Cu2 cuboctahedra, edges with six CTa6 octahedra, and faces with eight CrTa6CrCu5 cuboctahedra. The Cr–Cr bond length is 2.37 Å. There are a spread of Cr–Cu bond distances ranging from 2.47–2.53 Å. In the second Cr site, Cr is bonded to six Ta, two equivalent Cr, and four Cu atoms to form distorted CrTa6Cr2Cu4 cuboctahedra that share edges with six CTa6 octahedra and faces with eight CrTa6CrCu5 cuboctahedra. Both Cr–Cr bond lengths are 2.34 Å. There are a spread of Cr–Cu bond distances ranging from 2.48–2.58 Å. In the third Cr site, Cr is bonded to six Ta, four Cr, and two equivalent Cu atoms to form CrTa6Cr4Cu2 cuboctahedra that share corners with four CrTa6CrCu5 cuboctahedra, corners with three equivalent CTa6 octahedra, faces with five CrTa6CrCu5 cuboctahedra, and faces with three CTa6 octahedra. The corner-sharing octahedra tilt angles range from 43–44°. The Cr–Cr bond length is 2.50 Å. Both Cr–Cu bond lengths are 2.57 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to six Ta, five Cr, and one Cu atom. The Cu–Cu bond length is 2.64 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to six Ta, three Cr, and three Cu atoms. There are two shorter (2.65 Å) and one longer (2.66 Å) Cu–Cu bond lengths. In the third Cu site, Cu is bonded in a 12-coordinate geometry to six Ta, three Cr, and three Cu atoms. The Cu–Cu bond length is 2.63 Å. There are two inequivalent C sites. In the first C site, C is bonded to six Ta atoms to form CTa6 octahedra that share corners with three equivalent CrTa6Cr4Cu2 cuboctahedra, corners with six CTa6 octahedra, edges with six CrTa6CrCu5 cuboctahedra, and a faceface with one CrTa6Cr4Cu2 cuboctahedra. The corner-sharing octahedra tilt angles range from 41–44°. In the second C site, C is bonded to six Ta atoms to form CTa6 octahedra that share corners with six CTa6 octahedra, edges with six CrTa6CrCu5 cuboctahedra, and faces with two equivalent CrTa6Cr4Cu2 cuboctahedra. The corner-sharing octahedra tilt angles range from 41–43°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf7Cu10 by Materials Project

Cu10Hf7 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. there are five inequivalent Hf sites. In the first Hf site, Hf is bonded in a distorted body-centered cubic geometry to eight Cu atoms. There are a spread of Hf–Cu bond distances ranging from 2.63–2.65 Å. In the second Hf site, Hf is bonded in a 10-coordinate geometry to ten Cu atoms. There are a spread of Hf–Cu bond distances ranging from 2.74–2.81 Å. In the third Hf site, Hf is bonded in a 10-coordinate geometry to ten Cu atoms. There are a spread of Hf–Cu bond distances ranging from 2.75–2.83 Å. In the fourth Hf site, Hf is bonded in a 8-coordinate geometry to eight Cu atoms. There are a spread of Hf–Cu bond distances ranging from 2.63–2.76 Å. In the fifth Hf site, Hf is bonded in a 7-coordinate geometry to eight Cu atoms. There are a spread of Hf–Cu bond distances ranging from 2.68–3.32 Å. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded in a 11-coordinate geometry to seven Hf and four Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.61–2.74 Å. In the second Cu site, Cu is bonded in a 6-coordinate geometry to six Hf and three Cu atoms. The Cu–Cu bond length is 2.72 Å. In the third Cu site, Cu is bonded in a 11-coordinate geometry to six Hf and one Cu atom. The Cu–Cu bond length is 2.69 Å. In the fourth Cu site, Cu is bonded in a 10-coordinate geometry to five Hf and five Cu atoms. There are one shorter (2.72 Å) and one longer (2.77 Å) Cu–Cu bond lengths. In the fifth Cu site, Cu is bonded in a 11-coordinate geometry to six Hf and two Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdCu6 by Materials Project

NdCu6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to nineteen Cu atoms. There are a spread of Nd–Cu bond distances ranging from 2.88–3.39 Å. There are six inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Nd and nine Cu atoms to form a mixture of edge, corner, and face-sharing CuNd3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.45–2.74 Å. In the second Cu site, Cu is bonded to three equivalent Nd and nine Cu atoms to form a mixture of edge, corner, and face-sharing CuNd3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.44–2.70 Å. In the third Cu site, Cu is bonded in a 2-coordinate geometry to four equivalent Nd and ten Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.52–3.20 Å. In the fourth Cu site, Cu is bonded to three equivalent Nd and nine Cu atoms to form a mixture of edge, corner, and face-sharing CuNd3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.49–2.61 Å. In the fifth Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Nd and nine Cu atoms. There are one shorter (2.86 Å) and one longer (3.22 Å) Cu–Cu bond lengths. In the sixth Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Nd and nine Cu atoms. There are one shorter (2.99 Å) and one longer (3.04 Å) Cu–Cu bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu9Se5 by Materials Project

Cu9Se5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Cu+1.11+ sites. In the first Cu+1.11+ site, Cu+1.11+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.46–2.50 Å. In the second Cu+1.11+ site, Cu+1.11+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.47–2.49 Å. In the third Cu+1.11+ site, Cu+1.11+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. There are two shorter (2.47 Å) and two longer (2.49 Å) Cu–Se bond lengths. In the fourth Cu+1.11+ site, Cu+1.11+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.48–2.51 Å. In the fifth Cu+1.11+ site, Cu+1.11+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. There are two shorter (2.50 Å) and two longer (2.52 Å) Cu–Se bond lengths. In the sixth Cu+1.11+ site, Cu+1.11+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.48–2.51 Å. In the seventh Cu+1.11+ site, Cu+1.11+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.46–2.49 Å. In the eighth Cu+1.11+ site, Cu+1.11+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. All Cu–Se bond lengths are 2.49 Å. In the ninth Cu+1.11+ site, Cu+1.11+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.47–2.49 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a body-centered cubic geometry to eight Cu+1.11+ atoms. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Cu+1.11+ atoms. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Cu+1.11+ atoms. In the fourth Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Cu+1.11+ atoms. In the fifth Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Cu+1.11+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu9S5 by Materials Project

Cu9S5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Cu+1.11+ sites. In the first Cu+1.11+ site, Cu+1.11+ 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 2.34–2.41 Å. In the second Cu+1.11+ site, Cu+1.11+ 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 2.35–2.40 Å. In the third Cu+1.11+ site, Cu+1.11+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are two shorter (2.35 Å) and two longer (2.40 Å) Cu–S bond lengths. In the fourth Cu+1.11+ site, Cu+1.11+ 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 2.36–2.42 Å. In the fifth Cu+1.11+ site, Cu+1.11+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are two shorter (2.37 Å) and two longer (2.43 Å) Cu–S bond lengths. In the sixth Cu+1.11+ site, Cu+1.11+ 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 2.35–2.41 Å. In the seventh Cu+1.11+ site, Cu+1.11+ 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 2.37–2.40 Å. In the eighth Cu+1.11+ site, Cu+1.11+ 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 2.34–2.40 Å. In the ninth Cu+1.11+ site, Cu+1.11+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are two shorter (2.36 Å) and two longer (2.40 Å) Cu–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a body-centered cubic geometry to eight Cu+1.11+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to seven Cu+1.11+ atoms. In the third S2- site, S2- is bonded in a 7-coordinate geometry to seven Cu+1.11+ atoms. In the fourth S2- site, S2- is bonded in a 7-coordinate geometry to seven Cu+1.11+ atoms. In the fifth S2- site, S2- is bonded in a 7-coordinate geometry to seven Cu+1.11+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu9Se5 by Materials Project

Cu9Se5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Cu+1.11+ sites. In the first Cu+1.11+ site, Cu+1.11+ is bonded to four Se2- atoms to form distorted corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.43–2.61 Å. In the second Cu+1.11+ site, Cu+1.11+ is bonded to four Se2- atoms to form distorted corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.44–2.64 Å. In the third Cu+1.11+ site, Cu+1.11+ is bonded to four Se2- atoms to form distorted corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.49–2.70 Å. In the fourth Cu+1.11+ site, Cu+1.11+ is bonded in a trigonal planar geometry to three Se2- atoms. There are two shorter (2.39 Å) and one longer (2.41 Å) Cu–Se bond lengths. In the fifth Cu+1.11+ site, Cu+1.11+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are two shorter (2.40 Å) and one longer (2.41 Å) Cu–Se bond lengths. In the sixth Cu+1.11+ site, Cu+1.11+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. There are three shorter (2.48 Å) and one longer (2.49 Å) Cu–Se bond lengths. In the seventh Cu+1.11+ site, Cu+1.11+ is bonded to four Se2- atoms to form distorted corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.49–2.66 Å. In the eighth Cu+1.11+ site, Cu+1.11+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are two shorter (2.41 Å) and one longer (2.43 Å) Cu–Se bond lengths. In the ninth Cu+1.11+ site, Cu+1.11+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.40–2.45 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted hexagonal pyramidal geometry to seven Cu+1.11+ atoms. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to six Cu+1.11+ atoms. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Cu+1.11+ atoms. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Cu+1.11+ atoms. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Cu+1.11+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu9S5 by Materials Project

Cu9S5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Cu+1.11+ sites. In the first Cu+1.11+ site, Cu+1.11+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.30–2.77 Å. In the second Cu+1.11+ site, Cu+1.11+ is bonded in a 4-coordinate geometry to five S2- atoms. There are a spread of Cu–S bond distances ranging from 2.38–2.91 Å. In the third Cu+1.11+ site, Cu+1.11+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.37 Å) and three longer (2.38 Å) Cu–S bond lengths. In the fourth Cu+1.11+ site, Cu+1.11+ is bonded in a 4-coordinate geometry to six S2- atoms. There are a spread of Cu–S bond distances ranging from 2.46–3.14 Å. In the fifth Cu+1.11+ site, Cu+1.11+ is bonded in a distorted trigonal planar geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.28–2.85 Å. In the sixth Cu+1.11+ site, Cu+1.11+ is bonded in a 4-coordinate geometry to five S2- atoms. There are a spread of Cu–S bond distances ranging from 2.38–3.15 Å. In the seventh Cu+1.11+ site, Cu+1.11+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.29–2.75 Å. In the eighth Cu+1.11+ site, Cu+1.11+ is bonded in a 4-coordinate geometry to six S2- atoms. There are a spread of Cu–S bond distances ranging from 2.41–3.10 Å. In the ninth Cu+1.11+ site, Cu+1.11+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.30–2.34 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 9-coordinate geometry to six Cu+1.11+ atoms. In the second S2- site, S2- is bonded in a 9-coordinate geometry to nine Cu+1.11+ atoms. In the third S2- site, S2- is bonded in a 9-coordinate geometry to nine Cu+1.11+ atoms. In the fourth S2- site, S2- is bonded in a 9-coordinate geometry to nine Cu+1.11+ atoms. In the fifth S2- site, S2- is bonded in a distorted hexagonal bipyramidal geometry to eight Cu+1.11+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3Cu8 by Materials Project

Cu8Hf3 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to twelve Cu atoms. There are a spread of Hf–Cu bond distances ranging from 2.68–3.03 Å. In the second Hf site, Hf is bonded in a 1-coordinate geometry to thirteen Cu atoms. There are a spread of Hf–Cu bond distances ranging from 2.65–3.12 Å. There are six inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to five Hf and seven Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.42–2.81 Å. In the second Cu site, Cu is bonded to three Hf and nine Cu atoms to form distorted CuHf3Cu9 cuboctahedra that share corners with five equivalent CuHf5Cu7 cuboctahedra and faces with four CuHf3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.51–2.63 Å. In the third Cu site, Cu is bonded to five Hf and seven Cu atoms to form CuHf5Cu7 cuboctahedra that share corners with five equivalent CuHf3Cu9 cuboctahedra, edges with two equivalent CuHf5Cu7 cuboctahedra, and faces with two equivalent CuHf3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.46–2.56 Å. In the fourth Cu site, Cu is bonded in a 4-coordinate geometry to four Hf and nine Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.67–2.97 Å. In the fifth Cu site, Cu is bonded in a 12-coordinate geometry to five Hf and seven Cu atoms. The Cu–Cu bond length is 2.51 Å. In the sixth Cu site, Cu is bonded in a 5-coordinate geometry to six Hf and five Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu6OF11 by Materials Project

Cu6OF11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Cu+2.17+ sites. In the first Cu+2.17+ site, Cu+2.17+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Cu–F bond distances ranging from 1.91–2.34 Å. In the second Cu+2.17+ site, Cu+2.17+ is bonded to one O2- and five F1- atoms to form CuOF5 octahedra that share corners with eight CuF6 octahedra and edges with two equivalent CuOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. The Cu–O bond length is 1.82 Å. There are a spread of Cu–F bond distances ranging from 1.92–2.37 Å. In the third Cu+2.17+ site, Cu+2.17+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are four shorter (1.92 Å) and two longer (2.35 Å) Cu–F bond lengths. In the fourth Cu+2.17+ site, Cu+2.17+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Cu–F bond distances ranging from 1.94–2.31 Å. In the fifth Cu+2.17+ site, Cu+2.17+ is bonded to two equivalent O2- and four F1- atoms to form distorted CuO2F4 octahedra that share corners with eight CuF6 octahedra and edges with two equivalent CuO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There is one shorter (1.88 Å) and one longer (2.07 Å) Cu–O bond length. There are a spread of Cu–F bond distances ranging from 1.97–2.45 Å. In the sixth Cu+2.17+ site, Cu+2.17+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Cu–F bond distances ranging from 1.93–2.28 Å. O2- is bonded in a trigonal planar geometry to three Cu+2.17+ atoms. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.17+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.17+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to three Cu+2.17+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.17+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Cu5F17 by Materials Project

Li4Cu5F17 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 trigonal pyramids that share corners with six CuF6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Li–F bond distances ranging from 1.90–2.02 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with five CuF6 octahedra and a cornercorner with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Li–F bond distances ranging from 1.86–1.99 Å. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 trigonal pyramids that share corners with six CuF6 octahedra and a cornercorner with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of Li–F bond distances ranging from 1.92–1.99 Å. In the fourth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with six CuF6 octahedra, a cornercorner with one LiF4 tetrahedra, and a cornercorner with one LiF4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Li–F bond distances ranging from 1.87–1.97 Å. There are five inequivalent Cu+2.60+ sites. In the first Cu+2.60+ site, Cu+2.60+ is bonded to six F1- atoms to form CuF6 octahedra that share a cornercorner with one CuF6 octahedra, corners with five LiF4 tetrahedra, a cornercorner with one LiF4 trigonal pyramid, and edges with two CuF6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Cu–F bond distances ranging from 1.86–2.01 Å. In the second Cu+2.60+ site, Cu+2.60+ is bonded to six F1- atoms to form CuF6 octahedra that share a cornercorner with one CuF6 octahedra, corners with three LiF4 tetrahedra, corners with three equivalent LiF4 trigonal pyramids, and edges with two CuF6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Cu–F bond distances ranging from 1.88–2.04 Å. In the third Cu+2.60+ site, Cu+2.60+ is bonded to six F1- atoms to form CuF6 octahedra that share a cornercorner with one CuF6 octahedra, a cornercorner with one LiF4 tetrahedra, corners with three LiF4 trigonal pyramids, and edges with three CuF6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Cu–F bond distances ranging from 1.85–2.06 Å. In the fourth Cu+2.60+ site, Cu+2.60+ is bonded to six F1- atoms to form CuF6 octahedra that share a cornercorner with one CuF6 octahedra, corners with two LiF4 tetrahedra, corners with two LiF4 trigonal pyramids, and edges with three CuF6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Cu–F bond distances ranging from 1.84–2.14 Å. In the fifth Cu+2.60+ site, Cu+2.60+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two CuF6 octahedra, corners with three equivalent LiF4 trigonal pyramids, and edges with three CuF6 octahedra. The corner-sharing octahedra tilt angles range from 15–19°. There are a spread of Cu–F bond distances ranging from 1.83–2.21 Å. There are seventeen inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Cu+2.60+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Cu+2.60+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cu+2.60+ atoms. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Cu+2.60+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Cu+2.60+ atoms. In the sixth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Cu+2.60+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Cu+2.60+ atom. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cu+2.60+ atoms. In the ninth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Cu+2.60+ atom. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cu+2.60+ atoms. In the eleventh F1- site, F1- is bonded in a T-shaped geometry to three Cu+2.60+ atoms. In the twelfth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cu+2.60+ atoms. In the thirteenth F1- site, F1- is bonded in a T-shaped geometry to three Cu+2.60+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cu+2.60+ atoms. In the fifteenth F1- site, F1- is bonded in a distorted T-shaped geometry to three Cu+2.60+ atoms. In the sixteenth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Cu+2.60+ atom. In the seventeenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cu+2.60+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu5Sn4 by Materials Project

Cu5Sn4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to four Cu and six Sn atoms. There are two shorter (2.59 Å) and two longer (2.64 Å) Cu–Cu bond lengths. There are a spread of Cu–Sn bond distances ranging from 2.68–2.96 Å. In the second Cu site, Cu is bonded in a distorted q6 geometry to four Cu and six Sn atoms. There are one shorter (2.55 Å) and two longer (2.76 Å) Cu–Cu bond lengths. There are a spread of Cu–Sn bond distances ranging from 2.74–2.91 Å. In the third Cu site, Cu is bonded in a distorted q6 geometry to three Cu and six Sn atoms. There are one shorter (2.59 Å) and one longer (2.62 Å) Cu–Cu bond lengths. There are a spread of Cu–Sn bond distances ranging from 2.70–2.82 Å. In the fourth Cu site, Cu is bonded in a distorted q6 geometry to three Cu and six Sn atoms. The Cu–Cu bond length is 2.66 Å. There are a spread of Cu–Sn bond distances ranging from 2.72–2.85 Å. In the fifth Cu site, Cu is bonded in a 11-coordinate geometry to six Cu and five Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.63–2.79 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 7-coordinate geometry to seven Cu atoms. In the second Sn site, Sn is bonded in a 10-coordinate geometry to eight Cu atoms. In the third Sn site, Sn is bonded in a 7-coordinate geometry to seven Cu atoms. In the fourth Sn site, Sn is bonded in a 7-coordinate geometry to seven Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu6OF11 by Materials Project

Cu6OF11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Cu+2.17+ sites. In the first Cu+2.17+ site, Cu+2.17+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Cu–F bond distances ranging from 1.93–2.32 Å. In the second Cu+2.17+ site, Cu+2.17+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Cu–F bond distances ranging from 1.94–2.30 Å. In the third Cu+2.17+ site, Cu+2.17+ is bonded to one O2- and five F1- atoms to form CuOF5 octahedra that share corners with eight CuF6 octahedra and edges with two equivalent CuOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. The Cu–O bond length is 1.84 Å. There are a spread of Cu–F bond distances ranging from 1.92–2.36 Å. In the fourth Cu+2.17+ site, Cu+2.17+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Cu–F bond distances ranging from 1.95–2.30 Å. In the fifth Cu+2.17+ site, Cu+2.17+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Cu–F bond distances ranging from 1.96–2.24 Å. In the sixth Cu+2.17+ site, Cu+2.17+ is bonded to two equivalent O2- and four F1- atoms to form distorted CuO2F4 octahedra that share corners with eight CuF6 octahedra and edges with two equivalent CuO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There is one shorter (1.88 Å) and one longer (2.03 Å) Cu–O bond length. There are a spread of Cu–F bond distances ranging from 1.97–2.42 Å. O2- is bonded in a trigonal planar geometry to three Cu+2.17+ atoms. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.17+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.17+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.17+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to three Cu+2.17+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3SrNd2(Cu3O7)2 by Materials Project

Ba3SrNd2(Cu3O7)2 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.01 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.02 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.01 Å. Sr2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.77–2.95 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.46–2.48 Å. In the second Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.47–2.50 Å. There are six inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.23 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.98 Å) and one longer (2.22 Å) Cu–O bond lengths. In the third Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.98 Å) and one longer (2.22 Å) Cu–O bond lengths. In the fourth Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.15 Å. In the fifth Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.95 Å) Cu–O bond length. In the sixth Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.96 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Cu+2.33+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Cu+2.33+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Cu+2.33+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Cu+2.33+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Cu+2.33+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Nd3+, and two equivalent Cu+2.33+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Cu+2.33+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Nd3+, and two equivalent Cu+2.33+ atoms. In the ninth O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the tenth O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the eleventh O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the twelfth O2- site, O2- is bonded to four equivalent Sr2+ and two Cu+2.33+ atoms to form distorted OSr4Cu2 octahedra that share corners with five OBa4Cu2 octahedra and edges with four equivalent OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Cu+2.33+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Cu+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8PrY3(Cu3O7)4 by Materials Project

Ba8PrY3(Cu3O7)4 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.06 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.06 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.06 Å. In the fourth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.00 Å. Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.48 Å) and four longer (2.50 Å) Pr–O bond lengths. 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 four shorter (2.41 Å) and four longer (2.43 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.43 Å) Y–O bond lengths. There are six inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–1.97 Å. In the second Cu+2.25+ site, Cu+2.25+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.97 Å) Cu–O bond length. In the third Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.28 Å. In the fourth Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.28 Å. In the fifth Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.27 Å. In the sixth Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.21 Å. There are fourteen 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 Cu+2.25+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.25+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.25+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr4+, and two equivalent Cu+2.25+ atoms. In the fifth O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.25+ atoms to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the sixth O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.25+ atoms to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the seventh O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.25+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the eighth O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.25+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the ninth O2- site, O2- is bonded to four Ba2+ and two equivalent Cu+2.25+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Cu+2.25+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.25+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.25+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.25+ atoms. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr4+, and two equivalent Cu+2.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(Cu2P)2 by Materials Project

Pr(Cu2P)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to eleven Cu and six P atoms. There are a spread of Pr–Cu bond distances ranging from 3.11–3.47 Å. There are a spread of Pr–P bond distances ranging from 2.95–3.08 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to ten Cu and six P atoms. There are a spread of Pr–Cu bond distances ranging from 3.11–3.28 Å. All Pr–P bond lengths are 2.97 Å. There are six inequivalent Cu sites. In the first Cu site, Cu is bonded in a 2-coordinate geometry to one Pr, nine Cu, and two equivalent P atoms. There are a spread of Cu–Cu bond distances ranging from 2.41–2.76 Å. Both Cu–P bond lengths are 2.46 Å. In the second Cu site, Cu is bonded in a distorted water-like geometry to two equivalent Pr, four equivalent Cu, and two P atoms. Both Cu–P bond lengths are 2.42 Å. In the third Cu site, Cu is bonded to five Pr and four P atoms to form a mixture of distorted face, edge, and corner-sharing CuPr5P4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.44–2.50 Å. In the fourth Cu site, Cu is bonded in a 3-coordinate geometry to three Pr, one Cu, and three P atoms. There are two shorter (2.40 Å) and one longer (2.48 Å) Cu–P bond lengths. In the fifth Cu site, Cu is bonded in a distorted trigonal non-coplanar geometry to two Pr, two equivalent Cu, and three P atoms. There are one shorter (2.31 Å) and two longer (2.41 Å) Cu–P bond lengths. In the sixth Cu site, Cu is bonded in a 4-coordinate geometry to three equivalent Pr, one Cu, and four P atoms. There are a spread of Cu–P bond distances ranging from 2.34–2.60 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Pr and seven Cu atoms. In the second P site, P is bonded in a 9-coordinate geometry to three Pr and six Cu atoms. In the third P site, P is bonded in a 9-coordinate geometry to four Pr and five Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu4Au by Materials Project

AuCu4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Au is bonded to six equivalent Au and six equivalent Cu atoms to form distorted AuCu6Au6 cuboctahedra that share corners with six equivalent AuCu6Au6 cuboctahedra, corners with six CuCu12 cuboctahedra, edges with six equivalent AuCu6Au6 cuboctahedra, edges with eighteen CuCu9Au3 cuboctahedra, faces with six equivalent AuCu6Au6 cuboctahedra, and faces with twelve equivalent CuCu9Au3 cuboctahedra. All Au–Au bond lengths are 2.71 Å. All Au–Cu bond lengths are 2.77 Å. There are six inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Au and nine Cu atoms to form distorted CuCu9Au3 cuboctahedra that share corners with twelve CuCu9Au3 cuboctahedra, edges with six equivalent AuCu6Au6 cuboctahedra, edges with eighteen CuCu9Au3 cuboctahedra, faces with six equivalent AuCu6Au6 cuboctahedra, and faces with twelve CuCu9Au3 cuboctahedra. There are three shorter (2.53 Å) and six longer (2.71 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with three equivalent AuCu6Au6 cuboctahedra, corners with nine CuCu9Au3 cuboctahedra, edges with three equivalent AuCu6Au6 cuboctahedra, edges with twenty-one CuCu9Au3 cuboctahedra, and faces with eighteen CuCu9Au3 cuboctahedra. There are three shorter (2.52 Å) and six longer (2.71 Å) Cu–Cu bond lengths. In the third Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with three equivalent AuCu6Au6 cuboctahedra, corners with nine CuCu9Au3 cuboctahedra, edges with three equivalent AuCu6Au6 cuboctahedra, edges with twenty-one CuCu9Au3 cuboctahedra, and faces with eighteen CuCu9Au3 cuboctahedra. There are three shorter (2.53 Å) and six longer (2.71 Å) Cu–Cu bond lengths. In the fourth Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with three equivalent AuCu6Au6 cuboctahedra, corners with nine CuCu9Au3 cuboctahedra, edges with three equivalent AuCu6Au6 cuboctahedra, edges with twenty-one CuCu9Au3 cuboctahedra, and faces with eighteen CuCu9Au3 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.52–2.71 Å. In the fifth Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with three equivalent AuCu6Au6 cuboctahedra, corners with nine CuCu9Au3 cuboctahedra, edges with three equivalent AuCu6Au6 cuboctahedra, edges with twenty-one CuCu9Au3 cuboctahedra, and faces with eighteen CuCu9Au3 cuboctahedra. There are three shorter (2.53 Å) and six longer (2.71 Å) Cu–Cu bond lengths. In the sixth Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with three equivalent AuCu6Au6 cuboctahedra, corners with nine CuCu9Au3 cuboctahedra, edges with three equivalent AuCu6Au6 cuboctahedra, edges with twenty-one CuCu9Au3 cuboctahedra, and faces with eighteen CuCu9Au3 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.52–2.71 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCu by Materials Project

CaCu crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are five inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to seven Cu atoms. There are a spread of Ca–Cu bond distances ranging from 3.02–3.23 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to seven Cu atoms. There are a spread of Ca–Cu bond distances ranging from 3.02–3.23 Å. In the third Ca site, Ca is bonded in a 7-coordinate geometry to seven Cu atoms. There are a spread of Ca–Cu bond distances ranging from 3.02–3.23 Å. In the fourth Ca site, Ca is bonded in a 7-coordinate geometry to seven Cu atoms. There are a spread of Ca–Cu bond distances ranging from 3.03–3.23 Å. In the fifth Ca site, Ca is bonded in a 7-coordinate geometry to seven Cu atoms. There are a spread of Ca–Cu bond distances ranging from 3.02–3.23 Å. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to seven Ca and two equivalent Cu atoms. Both Cu–Cu bond lengths are 2.50 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to seven Ca and two equivalent Cu atoms. Both Cu–Cu bond lengths are 2.50 Å. In the third Cu site, Cu is bonded in a 9-coordinate geometry to seven Ca and two equivalent Cu atoms. In the fourth Cu site, Cu is bonded in a 9-coordinate geometry to seven Ca and two equivalent Cu atoms. In the fifth Cu site, Cu is bonded in a 9-coordinate geometry to seven Ca and two equivalent Cu atoms. Both Cu–Cu bond lengths are 2.50 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCu by Materials Project

CaCu crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to seven Cu atoms. There are a spread of Ca–Cu bond distances ranging from 3.01–3.24 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to seven Cu atoms. There are a spread of Ca–Cu bond distances ranging from 3.01–3.22 Å. In the third Ca site, Ca is bonded in a 7-coordinate geometry to seven Cu atoms. There are a spread of Ca–Cu bond distances ranging from 3.00–3.23 Å. In the fourth Ca site, Ca is bonded in a 7-coordinate geometry to seven Cu atoms. There are a spread of Ca–Cu bond distances ranging from 3.01–3.23 Å. In the fifth Ca site, Ca is bonded in a 7-coordinate geometry to seven Cu atoms. There are a spread of Ca–Cu bond distances ranging from 3.01–3.24 Å. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to seven Ca and two equivalent Cu atoms. Both Cu–Cu bond lengths are 2.51 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to seven Ca and two equivalent Cu atoms. Both Cu–Cu bond lengths are 2.51 Å. In the third Cu site, Cu is bonded in a 9-coordinate geometry to seven Ca and two equivalent Cu atoms. In the fourth Cu site, Cu is bonded in a 9-coordinate geometry to seven Ca and two equivalent Cu atoms. In the fifth Cu site, Cu is bonded in a 9-coordinate geometry to seven Ca and two equivalent Cu atoms. Both Cu–Cu bond lengths are 2.51 Å.

36 MATERIALS SCIENCE↗