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DOE OSTI2020

Materials Data on HoCu5Sn by Materials Project

HoCu5Sn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ho is bonded in a 6-coordinate geometry to fifteen Cu and four equivalent Sn atoms. There are a spread of Ho–Cu bond distances ranging from 2.88–3.41 Å. There are two shorter (3.29 Å) and two longer (3.41 Å) Ho–Sn bond lengths. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Ho, seven Cu, and two equivalent Sn atoms to form a mixture of corner, edge, and face-sharing CuHo3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.50–2.59 Å. Both Cu–Sn bond lengths are 2.81 Å. In the second Cu site, Cu is bonded to three equivalent Ho, seven Cu, and two equivalent Sn atoms to form a mixture of corner, edge, and face-sharing CuHo3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.48–2.57 Å. There are one shorter (2.77 Å) and one longer (2.79 Å) Cu–Sn bond lengths. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Ho, six Cu, and one Sn atom. The Cu–Cu bond length is 3.05 Å. The Cu–Sn bond length is 2.79 Å. In the fourth Cu site, Cu is bonded in a 4-coordinate geometry to three equivalent Ho, five Cu, and three equivalent Sn atoms. There are one shorter (2.63 Å) and two longer (3.01 Å) Cu–Sn bond lengths. Sn is bonded in a 1-coordinate geometry to four equivalent Ho and ten Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr8Pr4Cu9(HgO8)3 by Materials Project

Sr8Pr4Cu9(HgO8)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–2.92 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–2.92 Å. There are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.52–2.54 Å. In the second Pr3+ site, Pr3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.52–2.54 Å. There are five inequivalent Cu+1.56+ sites. In the first Cu+1.56+ site, Cu+1.56+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.47 Å. In the second Cu+1.56+ site, Cu+1.56+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.69 Å. In the third Cu+1.56+ site, Cu+1.56+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.46 Å. In the fourth Cu+1.56+ site, Cu+1.56+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.46 Å. In the fifth Cu+1.56+ site, Cu+1.56+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.84 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a linear geometry to two O2- atoms. Both Hg–O bond lengths are 2.03 Å. In the second Hg2+ site, Hg2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Hg–O bond lengths are 2.03 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Pr3+, and two Cu+1.56+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr2Pr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the second O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Pr3+, and two Cu+1.56+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr2Pr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Pr3+, and two Cu+1.56+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr2Pr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Pr3+, and two Cu+1.56+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr2Pr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the fifth O2- site, O2- is bonded to two Sr2+, two Pr3+, and two Cu+1.56+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr2Pr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the sixth O2- site, O2- is bonded to two Sr2+, two Pr3+, and two Cu+1.56+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr2Pr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Cu+1.56+, and one Hg2+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and two Cu+1.56+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Cu+1.56+, and one Hg2+ atom. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Cu+1.56+, and one Hg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu11PdN4 by Materials Project

PdCu11N4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pd is bonded in a distorted linear geometry to four equivalent Cu and two equivalent N atoms. All Pd–Cu bond lengths are 2.62 Å. Both Pd–N bond lengths are 1.87 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two equivalent N atoms. All Cu–Cu bond lengths are 2.65 Å. Both Cu–N bond lengths are 1.87 Å. In the second Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two N atoms. All Cu–Cu bond lengths are 2.65 Å. There is one shorter (1.81 Å) and one longer (1.92 Å) Cu–N bond length. In the third Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two equivalent N atoms. All Cu–Cu bond lengths are 2.64 Å. Both Cu–N bond lengths are 1.87 Å. In the fourth Cu site, Cu is bonded in a distorted single-bond geometry to one Pd and seven Cu atoms. There are three inequivalent N sites. In the first N site, N is bonded in a linear geometry to two equivalent Pd atoms. In the second N site, N is bonded to six Cu atoms to form corner-sharing NCu6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third N site, N is bonded in a square co-planar geometry to four Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaCu5Sn by Materials Project

LaCu5Sn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to fifteen Cu and four equivalent Sn atoms. There are a spread of La–Cu bond distances ranging from 2.96–3.41 Å. There are a spread of La–Sn bond distances ranging from 3.33–3.43 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent La, seven Cu, and two equivalent Sn atoms to form a mixture of edge, face, and corner-sharing CuLa3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.52–2.61 Å. Both Cu–Sn bond lengths are 2.85 Å. In the second Cu site, Cu is bonded to three equivalent La, seven Cu, and two equivalent Sn atoms to form a mixture of edge, face, and corner-sharing CuLa3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.53–2.56 Å. There are one shorter (2.82 Å) and one longer (2.85 Å) Cu–Sn bond lengths. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent La, six Cu, and one Sn atom. The Cu–Cu bond length is 3.12 Å. The Cu–Sn bond length is 2.82 Å. In the fourth Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent La, five Cu, and three equivalent Sn atoms. There are one shorter (2.70 Å) and two longer (3.08 Å) Cu–Sn bond lengths. Sn is bonded in a 1-coordinate geometry to four equivalent La and ten Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdCu5Sn by Materials Project

GdCu5Sn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Gd is bonded in a 6-coordinate geometry to fifteen Cu and four equivalent Sn atoms. There are a spread of Gd–Cu bond distances ranging from 2.90–3.39 Å. There are a spread of Gd–Sn bond distances ranging from 3.28–3.40 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Gd, seven Cu, and two equivalent Sn atoms to form a mixture of face, edge, and corner-sharing CuGd3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.49–2.58 Å. Both Cu–Sn bond lengths are 2.82 Å. In the second Cu site, Cu is bonded to three equivalent Gd, seven Cu, and two equivalent Sn atoms to form a mixture of face, edge, and corner-sharing CuGd3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.50–2.55 Å. There are one shorter (2.77 Å) and one longer (2.80 Å) Cu–Sn bond lengths. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Gd, six Cu, and one Sn atom. The Cu–Cu bond length is 3.05 Å. The Cu–Sn bond length is 2.79 Å. In the fourth Cu site, Cu is bonded in a 4-coordinate geometry to three equivalent Gd, five Cu, and three equivalent Sn atoms. There are one shorter (2.64 Å) and two longer (3.03 Å) Cu–Sn bond lengths. Sn is bonded in a 1-coordinate geometry to four equivalent Gd and ten Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmCu5Sn by Materials Project

SmCu5Sn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to fifteen Cu and four equivalent Sn atoms. There are a spread of Sm–Cu bond distances ranging from 2.91–3.37 Å. There are two shorter (3.30 Å) and two longer (3.40 Å) Sm–Sn bond lengths. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Sm, seven Cu, and two equivalent Sn atoms to form a mixture of corner, edge, and face-sharing CuSm3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.51–2.58 Å. Both Cu–Sn bond lengths are 2.82 Å. In the second Cu site, Cu is bonded to three equivalent Sm, seven Cu, and two equivalent Sn atoms to form a mixture of corner, edge, and face-sharing CuSm3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.50–2.55 Å. There are one shorter (2.77 Å) and one longer (2.80 Å) Cu–Sn bond lengths. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Sm, six Cu, and one Sn atom. The Cu–Cu bond length is 3.06 Å. The Cu–Sn bond length is 2.80 Å. In the fourth Cu site, Cu is bonded in a 4-coordinate geometry to three equivalent Sm, five Cu, and three equivalent Sn atoms. There are one shorter (2.65 Å) and two longer (3.04 Å) Cu–Sn bond lengths. Sn is bonded in a 1-coordinate geometry to four equivalent Sm and ten Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdCu5Sn by Materials Project

NdCu5Sn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to fifteen Cu and four equivalent Sn atoms. There are a spread of Nd–Cu bond distances ranging from 2.95–3.40 Å. There are two shorter (3.33 Å) and two longer (3.44 Å) Nd–Sn bond lengths. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Nd, seven Cu, and two equivalent Sn atoms to form a mixture of corner, edge, and face-sharing CuNd3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.53–2.62 Å. Both Cu–Sn bond lengths are 2.85 Å. In the second Cu site, Cu is bonded to three equivalent Nd, seven Cu, and two equivalent Sn atoms to form a mixture of corner, edge, and face-sharing CuNd3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.54–2.56 Å. There are one shorter (2.81 Å) and one longer (2.83 Å) Cu–Sn bond lengths. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Nd, six Cu, and one Sn atom. The Cu–Cu bond length is 3.10 Å. The Cu–Sn bond length is 2.82 Å. In the fourth Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent Nd, five Cu, and three equivalent Sn atoms. There are one shorter (2.69 Å) and two longer (3.07 Å) Cu–Sn bond lengths. Sn is bonded in a 1-coordinate geometry to four equivalent Nd and ten Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th4Cu6Sn7 by Materials Project

Th4Cu6Sn7 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are four inequivalent Th sites. In the first Th site, Th is bonded to four equivalent Cu and eight Sn atoms to form a mixture of face and corner-sharing ThCu4Sn8 cuboctahedra. All Th–Cu bond lengths are 3.20 Å. There are four shorter (3.22 Å) and four longer (3.40 Å) Th–Sn bond lengths. In the second Th site, Th is bonded to four equivalent Cu and eight Sn atoms to form a mixture of face and corner-sharing ThCu4Sn8 cuboctahedra. All Th–Cu bond lengths are 3.20 Å. There are four shorter (3.23 Å) and four longer (3.38 Å) Th–Sn bond lengths. In the third Th site, Th is bonded in a 12-coordinate geometry to eight Cu and four equivalent Sn atoms. There are four shorter (3.00 Å) and four longer (3.23 Å) Th–Cu bond lengths. All Th–Sn bond lengths are 3.42 Å. In the fourth Th site, Th is bonded in a 12-coordinate geometry to eight Cu and eight Sn atoms. There are four shorter (3.35 Å) and four longer (3.40 Å) Th–Cu bond lengths. There are four shorter (3.33 Å) and four longer (3.59 Å) Th–Sn bond lengths. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to four Th and two equivalent Sn atoms. Both Cu–Sn bond lengths are 2.68 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to four Th and four Sn atoms. There are two shorter (2.59 Å) and two longer (2.70 Å) Cu–Sn bond lengths. In the third Cu site, Cu is bonded in a 8-coordinate geometry to four equivalent Th and four equivalent Sn atoms. All Cu–Sn bond lengths are 2.85 Å. In the fourth Cu site, Cu is bonded in a 9-coordinate geometry to four equivalent Th and five Sn atoms. There are one shorter (2.50 Å) and four longer (2.67 Å) Cu–Sn bond lengths. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to four Th, two equivalent Cu, and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.13 Å. In the second Sn site, Sn is bonded in a 10-coordinate geometry to four Th, two equivalent Cu, and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.13 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Th and five Cu atoms. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Th and four equivalent Cu atoms. In the fifth Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Th and four equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn4FeCu10(SnSe4)5 by Materials Project

FeCu10Zn4(SnSe4)5 is Clathrate-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Fe3+ is bonded to four Se2- atoms to form FeSe4 tetrahedra that share corners with four equivalent SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are two shorter (2.44 Å) and two longer (2.45 Å) Fe–Se bond lengths. There are five inequivalent Cu+1.10+ sites. In the first Cu+1.10+ site, Cu+1.10+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one FeSe4 tetrahedra, corners with three equivalent ZnSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with four SnSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.43–2.45 Å. In the second Cu+1.10+ site, Cu+1.10+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one FeSe4 tetrahedra, corners with three ZnSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with four SnSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.43–2.45 Å. In the third Cu+1.10+ site, Cu+1.10+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four CuSe4 tetrahedra, corners with four ZnSe4 tetrahedra, and corners with four SnSe4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.44 Å) Cu–Se bond lengths. In the fourth Cu+1.10+ site, Cu+1.10+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four CuSe4 tetrahedra, corners with four ZnSe4 tetrahedra, and corners with four SnSe4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.44 Å) Cu–Se bond lengths. In the fifth Cu+1.10+ site, Cu+1.10+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent FeSe4 tetrahedra, corners with two ZnSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with four SnSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.43–2.46 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with four SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are three shorter (2.50 Å) and one longer (2.51 Å) Zn–Se bond lengths. In the second Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with four SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Zn–Se bond lengths are 2.50 Å. There are three inequivalent Sn+3.60+ sites. In the first Sn+3.60+ site, Sn+3.60+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with four ZnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are three shorter (2.62 Å) and one longer (2.63 Å) Sn–Se bond lengths. In the second Sn+3.60+ site, Sn+3.60+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with four equivalent ZnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are two shorter (2.62 Å) and two longer (2.63 Å) Sn–Se bond lengths. In the third Sn+3.60+ site, Sn+3.60+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two equivalent FeSe4 tetrahedra, corners with two equivalent ZnSe4 tetrahedra, and corners with eight CuSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.63–2.65 Å. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Cu+1.10+, one Zn2+, and one Sn+3.60+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the second Se2- site, Se2- is bonded to two Cu+1.10+, one Zn2+, and one Sn+3.60+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the third Se2- site, Se2- is bonded to one Fe3+, two Cu+1.10+, and one Sn+3.60+ atom to form corner-sharing SeFeCu2Sn tetrahedra. In the fourth Se2- site, Se2- is bonded to two Cu+1.10+, one Zn2+, and one Sn+3.60+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the fifth Se2- site, Se2- is bonded to two equivalent Cu+1.10+, one Zn2+, and one Sn+3.60+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the sixth Se2- site, Se2- is bonded to two equivalent Cu+1.10+, one Zn2+, and one Sn+3.60+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the seventh Se2- site, Se2- is bonded to two Cu+1.10+, one Zn2+, and one Sn+3.60+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the eighth Se2- site, Se2- is bonded to two Cu+1.10+, one Zn2+, and one Sn+3.60+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the ninth Se2- site, Se2- is bonded to two Cu+1.10+, one Zn2+, and one Sn+3.60+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the tenth Se2- site, Se2- is bonded to one Fe3+, two Cu+1.10+, and one Sn+3.60+ atom to form corner-sharing SeFeCu2Sn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YCu5Sn by Materials Project

YCu5Sn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y is bonded in a 6-coordinate geometry to fifteen Cu and four equivalent Sn atoms. There are a spread of Y–Cu bond distances ranging from 2.89–3.38 Å. There are two shorter (3.27 Å) and two longer (3.39 Å) Y–Sn bond lengths. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Y, seven Cu, and two equivalent Sn atoms to form a mixture of edge, corner, and face-sharing CuY3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.49–2.58 Å. Both Cu–Sn bond lengths are 2.80 Å. In the second Cu site, Cu is bonded to three equivalent Y, seven Cu, and two equivalent Sn atoms to form a mixture of edge, corner, and face-sharing CuY3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.49–2.55 Å. There are one shorter (2.76 Å) and one longer (2.79 Å) Cu–Sn bond lengths. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Y, six Cu, and one Sn atom. The Cu–Cu bond length is 3.04 Å. The Cu–Sn bond length is 2.77 Å. In the fourth Cu site, Cu is bonded in a 4-coordinate geometry to three equivalent Y, five Cu, and three equivalent Sn atoms. There are one shorter (2.64 Å) and two longer (3.01 Å) Cu–Sn bond lengths. Sn is bonded in a 1-coordinate geometry to four equivalent Y and ten Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyCu5Sn by Materials Project

DyCu5Sn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy is bonded in a 6-coordinate geometry to fifteen Cu and four equivalent Sn atoms. There are a spread of Dy–Cu bond distances ranging from 2.88–3.39 Å. There are two shorter (3.28 Å) and two longer (3.40 Å) Dy–Sn bond lengths. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Dy, seven Cu, and two equivalent Sn atoms to form a mixture of corner, edge, and face-sharing CuDy3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.49–2.58 Å. Both Cu–Sn bond lengths are 2.81 Å. In the second Cu site, Cu is bonded to three equivalent Dy, seven Cu, and two equivalent Sn atoms to form a mixture of corner, edge, and face-sharing CuDy3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.48–2.56 Å. There are one shorter (2.76 Å) and one longer (2.78 Å) Cu–Sn bond lengths. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Dy, six Cu, and one Sn atom. The Cu–Cu bond length is 3.04 Å. The Cu–Sn bond length is 2.79 Å. In the fourth Cu site, Cu is bonded in a 4-coordinate geometry to three equivalent Dy, five Cu, and three equivalent Sn atoms. There are one shorter (2.63 Å) and two longer (3.01 Å) Cu–Sn bond lengths. Sn is bonded in a 1-coordinate geometry to four equivalent Dy and ten Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu7Te2(SO10)2 by Materials Project

Cu7Te2(SO10)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Cu+2.29+ sites. In the first Cu+2.29+ site, Cu+2.29+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with two equivalent SO4 tetrahedra and an edgeedge with one CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.90–2.38 Å. In the second Cu+2.29+ site, Cu+2.29+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.81–1.90 Å. In the third Cu+2.29+ site, Cu+2.29+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.86 Å) and two longer (1.88 Å) Cu–O bond length. In the fourth Cu+2.29+ site, Cu+2.29+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.80–2.59 Å. In the fifth Cu+2.29+ site, Cu+2.29+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent SO4 tetrahedra and edges with two equivalent CuO5 square pyramids. There are four shorter (1.89 Å) and two longer (2.43 Å) Cu–O bond lengths. Te6+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.22 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two CuO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 44–64°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu+2.29+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Cu+2.29+ and one Te6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Cu+2.29+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two Cu+2.29+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Cu+2.29+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu+2.29+ and one Te6+ atom. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu+2.29+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu+2.29+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Cu+2.29+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cu+2.29+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbCu5Sn by Materials Project

YbCu5Sn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb is bonded in a 6-coordinate geometry to fifteen Cu and four equivalent Sn atoms. There are a spread of Yb–Cu bond distances ranging from 2.91–3.32 Å. There are a spread of Yb–Sn bond distances ranging from 3.25–3.40 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Yb, seven Cu, and two equivalent Sn atoms to form a mixture of face, edge, and corner-sharing CuYb3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.50–2.60 Å. Both Cu–Sn bond lengths are 2.81 Å. In the second Cu site, Cu is bonded to three equivalent Yb, seven Cu, and two equivalent Sn atoms to form a mixture of face, edge, and corner-sharing CuYb3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.50–2.55 Å. Both Cu–Sn bond lengths are 2.77 Å. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Yb, six Cu, and one Sn atom. The Cu–Cu bond length is 3.02 Å. The Cu–Sn bond length is 2.77 Å. In the fourth Cu site, Cu is bonded in a 4-coordinate geometry to three equivalent Yb, five Cu, and three equivalent Sn atoms. There are one shorter (2.61 Å) and two longer (3.04 Å) Cu–Sn bond lengths. Sn is bonded in a 1-coordinate geometry to four equivalent Yb and ten Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScAlCu by Materials Project

AlCuSc crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to four Sc, five Cu, and seven Al atoms. There are a spread of Sc–Sc bond distances ranging from 3.15–3.30 Å. There are a spread of Sc–Cu bond distances ranging from 2.93–3.11 Å. There are five shorter (3.06 Å) and two longer (3.09 Å) Sc–Al bond lengths. In the second Sc site, Sc is bonded in a 12-coordinate geometry to four Sc, seven Cu, and five Al atoms. There are one shorter (3.08 Å) and two longer (3.19 Å) Sc–Sc bond lengths. There are a spread of Sc–Cu bond distances ranging from 3.02–3.05 Å. There are a spread of Sc–Al bond distances ranging from 2.98–3.08 Å. In the third Sc site, Sc is bonded in a 12-coordinate geometry to four Sc, five Cu, and seven Al atoms. Both Sc–Sc bond lengths are 3.19 Å. There are a spread of Sc–Cu bond distances ranging from 2.93–3.11 Å. There are five shorter (3.06 Å) and two longer (3.09 Å) Sc–Al bond lengths. In the fourth Sc site, Sc is bonded in a 12-coordinate geometry to four Sc, seven Cu, and five Al atoms. There are one shorter (3.08 Å) and one longer (3.15 Å) Sc–Sc bond lengths. There are a spread of Sc–Cu bond distances ranging from 3.02–3.05 Å. There are a spread of Sc–Al bond distances ranging from 2.98–3.08 Å. In the fifth Sc site, Sc is bonded in a 12-coordinate geometry to four Sc, seven Cu, and five Al atoms. There are a spread of Sc–Cu bond distances ranging from 3.02–3.05 Å. There are a spread of Sc–Al bond distances ranging from 2.98–3.08 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to six Sc and six Al atoms to form distorted CuSc6Al6 cuboctahedra that share corners with four equivalent AlSc6Al2Cu4 cuboctahedra, corners with fourteen CuSc6Al6 cuboctahedra, edges with six CuSc6Al6 cuboctahedra, faces with four equivalent CuSc6Al2Cu4 cuboctahedra, and faces with fourteen AlSc6Al2Cu4 cuboctahedra. There are a spread of Cu–Al bond distances ranging from 2.53–2.66 Å. In the second Cu site, Cu is bonded to six Sc, four Cu, and two equivalent Al atoms to form distorted CuSc6Al2Cu4 cuboctahedra that share corners with eight CuSc6Al6 cuboctahedra, corners with ten AlSc6Al2Cu4 cuboctahedra, edges with two equivalent CuSc6Al2Cu4 cuboctahedra, edges with four equivalent AlSc6Al4Cu2 cuboctahedra, faces with eight AlSc6Al2Cu4 cuboctahedra, and faces with ten CuSc6Al6 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.52–2.71 Å. Both Cu–Al bond lengths are 2.53 Å. In the third Cu site, Cu is bonded to six Sc, four equivalent Cu, and two equivalent Al atoms to form distorted CuSc6Al2Cu4 cuboctahedra that share corners with six CuSc6Al6 cuboctahedra, corners with twelve AlSc6Al2Cu4 cuboctahedra, edges with six CuSc6Al6 cuboctahedra, faces with eight equivalent CuSc6Al2Cu4 cuboctahedra, and faces with ten AlSc6Al2Cu4 cuboctahedra. Both Cu–Al bond lengths are 2.54 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Sc, four Cu, and two equivalent Al atoms to form distorted AlSc6Al2Cu4 cuboctahedra that share corners with four equivalent AlSc6Al4Cu2 cuboctahedra, corners with eight CuSc6Al6 cuboctahedra, edges with six equivalent AlSc6Al2Cu4 cuboctahedra, faces with eight AlSc6Al2Cu4 cuboctahedra, and faces with twelve CuSc6Al6 cuboctahedra. Both Al–Al bond lengths are 2.70 Å. In the second Al site, Al is bonded to six Sc, two equivalent Cu, and four Al atoms to form distorted AlSc6Al4Cu2 cuboctahedra that share corners with eight AlSc6Al2Cu4 cuboctahedra, corners with ten CuSc6Al2Cu4 cuboctahedra, edges with two equivalent AlSc6Al4Cu2 cuboctahedra, edges with four equivalent CuSc6Al2Cu4 cuboctahedra, faces with eight CuSc6Al6 cuboctahedra, and faces with ten AlSc6Al2Cu4 cuboctahedra. There are one shorter (2.56 Å) and one longer (2.71 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd4FeCu10(SnSe4)5 by Materials Project

FeCu10Cd4(SnSe4)5 is Clathrate-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Fe3+ is bonded to four Se2- atoms to form FeSe4 tetrahedra that share corners with four equivalent SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Fe–Se bond lengths are 2.46 Å. There are five inequivalent Cu+1.10+ sites. In the first Cu+1.10+ site, Cu+1.10+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four CuSe4 tetrahedra, corners with four CdSe4 tetrahedra, and corners with four SnSe4 tetrahedra. There are three shorter (2.44 Å) and one longer (2.45 Å) Cu–Se bond lengths. In the second Cu+1.10+ site, Cu+1.10+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four CuSe4 tetrahedra, corners with four CdSe4 tetrahedra, and corners with four SnSe4 tetrahedra. There are three shorter (2.44 Å) and one longer (2.45 Å) Cu–Se bond lengths. In the third Cu+1.10+ site, Cu+1.10+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four CuSe4 tetrahedra, corners with four equivalent CdSe4 tetrahedra, and corners with four SnSe4 tetrahedra. All Cu–Se bond lengths are 2.44 Å. In the fourth Cu+1.10+ site, Cu+1.10+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one CdSe4 tetrahedra, corners with three equivalent FeSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with four equivalent SnSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.46–2.50 Å. In the fifth Cu+1.10+ site, Cu+1.10+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one FeSe4 tetrahedra, corners with three equivalent CdSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with four SnSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.44–2.49 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with four SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are two shorter (2.69 Å) and two longer (2.70 Å) Cd–Se bond lengths. In the second Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with four SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are two shorter (2.68 Å) and two longer (2.69 Å) Cd–Se bond lengths. There are three inequivalent Sn+3.60+ sites. In the first Sn+3.60+ site, Sn+3.60+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two equivalent FeSe4 tetrahedra, corners with two equivalent CdSe4 tetrahedra, and corners with eight CuSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.64–2.67 Å. In the second Sn+3.60+ site, Sn+3.60+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with four equivalent CdSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are two shorter (2.62 Å) and two longer (2.63 Å) Sn–Se bond lengths. In the third Sn+3.60+ site, Sn+3.60+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with four CdSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.62–2.64 Å. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Fe3+, two Cu+1.10+, and one Sn+3.60+ atom to form corner-sharing SeFeCu2Sn tetrahedra. In the second Se2- site, Se2- is bonded to two Cu+1.10+, one Cd2+, and one Sn+3.60+ atom to form corner-sharing SeCdCu2Sn tetrahedra. In the third Se2- site, Se2- is bonded to two equivalent Cu+1.10+, one Cd2+, and one Sn+3.60+ atom to form corner-sharing SeCdCu2Sn tetrahedra. In the fourth Se2- site, Se2- is bonded to two Cu+1.10+, one Cd2+, and one Sn+3.60+ atom to form corner-sharing SeCdCu2Sn tetrahedra. In the fifth Se2- site, Se2- is bonded to two Cu+1.10+, one Cd2+, and one Sn+3.60+ atom to form corner-sharing SeCdCu2Sn tetrahedra. In the sixth Se2- site, Se2- is bonded to two Cu+1.10+, one Cd2+, and one Sn+3.60+ atom to form corner-sharing SeCdCu2Sn tetrahedra. In the seventh Se2- site, Se2- is bonded to two Cu+1.10+, one Cd2+, and one Sn+3.60+ atom to form corner-sharing SeCdCu2Sn tetrahedra. In the eighth Se2- site, Se2- is bonded to two Cu+1.10+, one Cd2+, and one Sn+3.60+ atom to form corner-sharing SeCdCu2Sn tetrahedra. In the ninth Se2- site, Se2- is bonded to two Cu+1.10+, one Cd2+, and one Sn+3.60+ atom to form corner-sharing SeCdCu2Sn tetrahedra. In the tenth Se2- site, Se2- is bonded to one Fe3+, two equivalent Cu+1.10+, and one Sn+3.60+ atom to form corner-sharing SeFeCu2Sn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Cu3Ge by Materials Project

Mg2Cu3Ge is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to three equivalent Mg, eight Cu, and four equivalent Ge atoms. There are two shorter (3.09 Å) and one longer (3.10 Å) Mg–Mg bond lengths. There are a spread of Mg–Cu bond distances ranging from 2.78–3.07 Å. There are two shorter (3.02 Å) and two longer (3.05 Å) Mg–Ge bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to four Mg, ten Cu, and two equivalent Ge atoms. The Mg–Mg bond length is 2.85 Å. There are a spread of Mg–Cu bond distances ranging from 2.90–3.03 Å. Both Mg–Ge bond lengths are 3.02 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to six Mg, two equivalent Cu, and four equivalent Ge atoms to form CuMg6Cu2Ge4 cuboctahedra that share corners with eighteen CuMg6Cu2Ge4 cuboctahedra, edges with six CuMg6Cu2Ge4 cuboctahedra, faces with eight equivalent GeMg6Cu4Ge2 cuboctahedra, and faces with ten CuMg6Cu6 cuboctahedra. Both Cu–Cu bond lengths are 2.54 Å. There are two shorter (2.49 Å) and two longer (2.58 Å) Cu–Ge bond lengths. In the second Cu site, Cu is bonded to six Mg and six Cu atoms to form CuMg6Cu6 cuboctahedra that share corners with six equivalent GeMg6Cu4Ge2 cuboctahedra, corners with twelve CuMg6Cu2Ge4 cuboctahedra, edges with two equivalent CuMg6Cu6 cuboctahedra, edges with four equivalent GeMg6Cu4Ge2 cuboctahedra, faces with two equivalent GeMg6Cu4Ge2 cuboctahedra, and faces with sixteen CuMg6Cu2Ge4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.50–2.61 Å. In the third Cu site, Cu is bonded to six Mg and six Cu atoms to form CuMg6Cu6 cuboctahedra that share corners with eight equivalent GeMg6Cu4Ge2 cuboctahedra, corners with ten CuMg6Cu2Ge4 cuboctahedra, edges with six CuMg6Cu2Ge4 cuboctahedra, faces with four equivalent GeMg6Cu4Ge2 cuboctahedra, and faces with fourteen CuMg6Cu6 cuboctahedra. Both Cu–Cu bond lengths are 2.51 Å. In the fourth Cu site, Cu is bonded to six Mg, four Cu, and two equivalent Ge atoms to form CuMg6Cu4Ge2 cuboctahedra that share corners with four equivalent GeMg6Cu4Ge2 cuboctahedra, corners with eight CuMg6Cu2Ge4 cuboctahedra, edges with six equivalent CuMg6Cu4Ge2 cuboctahedra, faces with six equivalent GeMg6Cu4Ge2 cuboctahedra, and faces with fourteen CuMg6Cu2Ge4 cuboctahedra. Both Cu–Ge bond lengths are 2.52 Å. Ge is bonded to six Mg, four Cu, and two equivalent Ge atoms to form distorted GeMg6Cu4Ge2 cuboctahedra that share corners with four equivalent GeMg6Cu4Ge2 cuboctahedra, corners with fourteen CuMg6Cu6 cuboctahedra, edges with two equivalent GeMg6Cu4Ge2 cuboctahedra, edges with four equivalent CuMg6Cu6 cuboctahedra, faces with four equivalent GeMg6Cu4Ge2 cuboctahedra, and faces with fourteen CuMg6Cu2Ge4 cuboctahedra. There are one shorter (2.55 Å) and one longer (2.59 Å) Ge–Ge bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba10Ca5Cu10Hg5O31 by Materials Project

Ba10Ca5Cu10Hg5O31 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–2.92 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–2.87 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–2.87 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–2.87 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–2.87 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.48–2.51 Å. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.47 Å) and six longer (2.49 Å) Ca–O bond lengths. In the third Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.47–2.49 Å. There are five inequivalent Cu+2.20+ sites. In the first Cu+2.20+ site, Cu+2.20+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–1.94 Å. In the second Cu+2.20+ site, Cu+2.20+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–1.94 Å. In the third Cu+2.20+ site, Cu+2.20+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–1.94 Å. In the fourth Cu+2.20+ site, Cu+2.20+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–1.94 Å. In the fifth Cu+2.20+ site, Cu+2.20+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. All Cu–O bond lengths are 1.93 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a T-shaped geometry to three O2- atoms. There are two shorter (2.04 Å) and one longer (2.64 Å) Hg–O bond lengths. In the second Hg2+ site, Hg2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Hg–O bond lengths are 2.00 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Hg2+ atom. The O–Hg bond length is 2.04 Å. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Hg2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Hg2+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Hg2+ atom. The O–Hg bond length is 2.04 Å. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Hg2+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Ca2+, and two Cu+2.20+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Ca2+, and two Cu+2.20+ atoms. In the eighth O2- site, O2- is bonded to two Ba2+, two Ca2+, and two Cu+2.20+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the ninth O2- site, O2- is bonded to two Ba2+, two equivalent Ca2+, and two Cu+2.20+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the tenth O2- site, O2- is bonded to two Ba2+, two Ca2+, and two Cu+2.20+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two equivalent Ca2+, and two Cu+2.20+ atoms. In the twelfth O2- site, O2- is bonded to two Ba2+, two Ca2+, and two Cu+2.20+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Ca2+, and two Cu+2.20+ atoms. In the fourteenth O2- site, O2- is bonded to two Ba2+, two Ca2+, and two Cu+2.20+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the fifteenth O2- site, O2- is bonded to two Ba2+, two Ca2+, and two Cu+2.20+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the sixteenth O2- site, O2- is bonded in an octahedral geometry to two equivalent Ba2+ and four equivalent Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaMg2Cu9 by Materials Project

LaCu9Mg2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to twelve Cu atoms. There are a spread of Mg–Cu bond distances ranging from 2.87–2.97 Å. La is bonded in a distorted hexagonal planar geometry to eighteen Cu atoms. There are six shorter (2.93 Å) and twelve longer (3.28 Å) La–Cu bond lengths. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to six equivalent Mg and six equivalent Cu atoms to form CuMg6Cu6 cuboctahedra that share corners with twelve equivalent CuLa2Mg3Cu7 cuboctahedra, edges with six equivalent CuMg6Cu6 cuboctahedra, and faces with eighteen equivalent CuLa2Mg3Cu7 cuboctahedra. All Cu–Cu bond lengths are 2.47 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent La and nine Cu atoms. There are six shorter (2.55 Å) and three longer (2.93 Å) Cu–Cu bond lengths. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent La and nine Cu atoms. All Cu–Cu bond lengths are 2.53 Å. In the fourth Cu site, Cu is bonded to three equivalent Mg, two equivalent La, and seven Cu atoms to form CuLa2Mg3Cu7 cuboctahedra that share corners with seventeen CuLa2Mg3Cu7 cuboctahedra, edges with eight equivalent CuLa2Mg3Cu7 cuboctahedra, and faces with fourteen CuMg6Cu6 cuboctahedra. There are two shorter (2.52 Å) and two longer (2.56 Å) Cu–Cu bond lengths.

36 MATERIALS SCIENCE↗