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DOE OSTI2020

Materials Data on ThInCu5 by Materials Project

ThCu5In crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Th is bonded in a 6-coordinate geometry to fifteen Cu and four equivalent In atoms. There are a spread of Th–Cu bond distances ranging from 2.94–3.37 Å. There are a spread of Th–In bond distances ranging from 3.32–3.42 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Th, seven Cu, and two equivalent In atoms to form a mixture of corner, edge, and face-sharing CuTh3In2Cu7 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.51–2.56 Å. There are one shorter (2.80 Å) and one longer (2.82 Å) Cu–In bond lengths. In the second Cu site, Cu is bonded in a 10-coordinate geometry to three equivalent Th, four Cu, and three equivalent In atoms. There are one shorter (2.56 Å) and one longer (2.63 Å) Cu–Cu bond lengths. There are one shorter (2.66 Å) and two longer (3.06 Å) Cu–In bond lengths. In the third Cu site, Cu is bonded to three equivalent Th, seven Cu, and two equivalent In atoms to form a mixture of corner, edge, and face-sharing CuTh3In2Cu7 cuboctahedra. The Cu–Cu bond length is 2.55 Å. Both Cu–In bond lengths are 2.85 Å. In the fourth Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Th, five Cu, and one In atom. The Cu–In bond length is 2.82 Å. In is bonded in a 1-coordinate geometry to four equivalent Th and ten Cu atoms.

36 MATERIALS SCIENCE↗
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Materials Data on CeCu6 by Materials Project

CeCu6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce is bonded in a 7-coordinate geometry to nineteen Cu atoms. There are a spread of Ce–Cu bond distances ranging from 2.87–3.36 Å. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Ce and nine Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.44–3.00 Å. In the second Cu site, Cu is bonded to three equivalent Ce and nine Cu atoms to form a mixture of edge, face, and corner-sharing CuCe3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.46–2.68 Å. In the third Cu site, Cu is bonded in a 2-coordinate geometry to four equivalent Ce and ten Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.50–3.06 Å. In the fourth Cu site, Cu is bonded to three equivalent Ce and nine Cu atoms to form a mixture of edge, face, and corner-sharing CuCe3Cu9 cuboctahedra. There are one shorter (2.48 Å) and one longer (2.63 Å) Cu–Cu bond lengths. In the fifth Cu site, Cu is bonded in a 3-coordinate geometry to three equivalent Ce and eight Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaCu6 by Materials Project

LaCu6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to nineteen Cu atoms. There are a spread of La–Cu bond distances ranging from 2.94–3.41 Å. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to four equivalent La and ten Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.55–3.11 Å. In the second Cu site, Cu is bonded to three equivalent La and nine Cu atoms to form a mixture of face, edge, and corner-sharing CuLa3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.47–2.63 Å. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent La and nine Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.52–3.06 Å. In the fourth Cu site, Cu is bonded to three equivalent La and nine Cu atoms to form a mixture of face, edge, and corner-sharing CuLa3Cu9 cuboctahedra. There are one shorter (2.49 Å) and one longer (2.62 Å) Cu–Cu bond lengths. In the fifth Cu site, Cu is bonded in a 3-coordinate geometry to three equivalent La and eight Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeCu5Sn by Materials Project

CeCu5Sn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to fifteen Cu and four equivalent Sn atoms. There are a spread of Ce–Cu bond distances ranging from 2.91–3.37 Å. There are two shorter (3.32 Å) and two longer (3.41 Å) Ce–Sn bond lengths. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Ce, seven Cu, and two equivalent Sn atoms to form a mixture of corner, edge, and face-sharing CuCe3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.51–2.55 Å. There are one shorter (2.78 Å) and one longer (2.81 Å) Cu–Sn bond lengths. In the second Cu site, Cu is bonded to three equivalent Ce, seven Cu, and two equivalent Sn atoms to form a mixture of corner, edge, and face-sharing CuCe3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.55–2.61 Å. Both Cu–Sn bond lengths are 2.83 Å. In the third Cu site, Cu is bonded in a 4-coordinate geometry to three equivalent Ce, five Cu, and three equivalent Sn atoms. The Cu–Cu bond length is 3.09 Å. There are one shorter (2.65 Å) and two longer (3.07 Å) Cu–Sn bond lengths. In the fourth Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Ce, six Cu, and one Sn atom. The Cu–Sn bond length is 2.85 Å. Sn is bonded in a 1-coordinate geometry to four equivalent Ce and ten Cu atoms.

36 MATERIALS SCIENCE↗
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Materials Data on CeCu4Sn by Materials Project

CeCu4Sn crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ce is bonded in a 4-coordinate geometry to eleven Cu and three equivalent Sn atoms. There are a spread of Ce–Cu bond distances ranging from 2.78–3.92 Å. There are a spread of Ce–Sn bond distances ranging from 3.25–3.57 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a 7-coordinate geometry to three equivalent Ce, six Cu, and one Sn atom. There are a spread of Cu–Cu bond distances ranging from 2.39–3.24 Å. The Cu–Sn bond length is 2.87 Å. In the second Cu site, Cu is bonded in a 10-coordinate geometry to four equivalent Ce, three Cu, and three equivalent Sn atoms. There are one shorter (2.48 Å) and one longer (2.64 Å) Cu–Cu bond lengths. There are two shorter (2.75 Å) and one longer (2.77 Å) Cu–Sn bond lengths. In the third Cu site, Cu is bonded in a 8-coordinate geometry to two equivalent Ce, five Cu, and one Sn atom. There are one shorter (2.37 Å) and one longer (2.52 Å) Cu–Cu bond lengths. The Cu–Sn bond length is 2.72 Å. In the fourth Cu site, Cu is bonded in a 8-coordinate geometry to two equivalent Ce, four Cu, and two equivalent Sn atoms. There are one shorter (2.56 Å) and one longer (2.69 Å) Cu–Sn bond lengths. Sn is bonded in a 8-coordinate geometry to three equivalent Ce and seven Cu atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ba6Y3Cu9O20 by Materials Project

Ba6Y3Cu9O20 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three 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 2.73–3.02 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 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.02 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.40–2.44 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.40–2.44 Å. There are five inequivalent Cu+2.11+ sites. In the first Cu+2.11+ site, Cu+2.11+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.44 Å. In the second Cu+2.11+ site, Cu+2.11+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.43 Å. In the third Cu+2.11+ site, Cu+2.11+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.33 Å. In the fourth Cu+2.11+ site, Cu+2.11+ is bonded in a T-shaped geometry to three O2- atoms. There is two shorter (1.83 Å) and one longer (1.90 Å) Cu–O bond length. In the fifth Cu+2.11+ site, Cu+2.11+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.90 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two Cu+2.11+ atoms to form distorted corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Cu+2.11+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Cu+2.11+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Cu+2.11+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two equivalent Y3+, and two Cu+2.11+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Cu+2.11+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Y3+, and two Cu+2.11+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two equivalent Y3+, and two Cu+2.11+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu+2.11+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu+2.11+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on ErCu5Sn by Materials Project

ErCu5Sn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to fifteen Cu and four equivalent Sn atoms. There are a spread of Er–Cu bond distances ranging from 2.88–3.39 Å. There are two shorter (3.27 Å) and two longer (3.40 Å) Er–Sn bond lengths. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Er, seven Cu, and two equivalent Sn atoms to form a mixture of face, edge, and corner-sharing CuEr3Cu7Sn2 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 Er, seven Cu, and two equivalent Sn atoms to form a mixture of face, edge, and corner-sharing CuEr3Cu7Sn2 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 Er, six Cu, and one Sn atom. The Cu–Cu bond length is 3.03 Å. The Cu–Sn bond length is 2.78 Å. In the fourth Cu site, Cu is bonded in a 4-coordinate geometry to three equivalent Er, five Cu, and three equivalent Sn atoms. There are one shorter (2.62 Å) and two longer (3.00 Å) Cu–Sn bond lengths. Sn is bonded in a 1-coordinate geometry to four equivalent Er and ten Cu atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Cu7S4N by Materials Project

Cu7NS4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Cu+1.57+ sites. In the first Cu+1.57+ site, Cu+1.57+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.27–2.32 Å. In the second Cu+1.57+ site, Cu+1.57+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.31 Å) and two longer (2.32 Å) Cu–S bond lengths. In the third Cu+1.57+ site, Cu+1.57+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.28–2.34 Å. In the fourth Cu+1.57+ site, Cu+1.57+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.28–2.53 Å. In the fifth Cu+1.57+ site, Cu+1.57+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.21–2.87 Å. In the sixth Cu+1.57+ site, Cu+1.57+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.22–2.87 Å. In the seventh Cu+1.57+ site, Cu+1.57+ is bonded in a 2-coordinate geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.57 Å. N3- is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of N–S bond distances ranging from 3.24–3.55 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Cu+1.57+ and two equivalent N3- atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Cu+1.57+ and two equivalent N3- atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to five Cu+1.57+ and two equivalent N3- atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to seven Cu+1.57+ and two equivalent N3- atoms.

36 MATERIALS SCIENCE↗
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↗
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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↗
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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↗
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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↗
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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↗
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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↗