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DOE OSTI2020

Materials Data on Y3Co6Sn5 by Materials Project

Y3Co6Sn5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to four equivalent Co and eight equivalent Sn atoms to form distorted YCo4Sn8 cuboctahedra that share edges with two equivalent SnY4Co8 cuboctahedra and faces with two equivalent YCo4Sn8 cuboctahedra. All Y–Co bond lengths are 2.96 Å. All Y–Sn bond lengths are 3.43 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to six Co and eight Sn atoms. There are two shorter (2.96 Å) and four longer (3.21 Å) Y–Co bond lengths. There are a spread of Y–Sn bond distances ranging from 3.12–3.30 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 10-coordinate geometry to two equivalent Y, four equivalent Co, and four Sn atoms. All Co–Co bond lengths are 2.54 Å. There are two shorter (2.58 Å) and two longer (2.88 Å) Co–Sn bond lengths. In the second Co site, Co is bonded in a 10-coordinate geometry to three Y, three Co, and four Sn atoms. The Co–Co bond length is 2.65 Å. There are a spread of Co–Sn bond distances ranging from 2.56–2.74 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to five Y, four Co, and one Sn atom. The Sn–Sn bond length is 3.07 Å. In the second Sn site, Sn is bonded to four equivalent Y and eight Co atoms to form SnY4Co8 cuboctahedra that share edges with two equivalent YCo4Sn8 cuboctahedra and faces with two equivalent SnY4Co8 cuboctahedra.

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Materials Data on ZrSn by Materials Project

ZrSn crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to ten Sn atoms. There are a spread of Zr–Sn bond distances ranging from 3.03–3.34 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Zr–Sn bond distances ranging from 2.93–3.19 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Sn atoms. There are a spread of Zr–Sn bond distances ranging from 3.04–3.20 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four Zr and four equivalent Sn atoms. There are a spread of Sn–Sn bond distances ranging from 2.95–3.09 Å. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six Zr atoms. In the third Sn site, Sn is bonded in a 10-coordinate geometry to ten Zr atoms.

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Materials Data on Sc6Sn5 by Materials Project

Sc6Sn5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Sc–Sn bond distances ranging from 2.92–3.11 Å. In the second Sc site, Sc is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Sc–Sn bond distances ranging from 2.85–3.32 Å. In the third Sc site, Sc is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Sc–Sn bond distances ranging from 2.90–3.41 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to nine Sc atoms. In the second Sn site, Sn is bonded in a 10-coordinate geometry to eight Sc and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.06 Å. In the third Sn site, Sn is bonded in a 7-coordinate geometry to seven Sc atoms.

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Materials Data on Nd3Co6Sn5 by Materials Project

Nd3Co6Sn5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to four equivalent Co and eight equivalent Sn atoms. All Nd–Co bond lengths are 3.01 Å. All Nd–Sn bond lengths are 3.48 Å. In the second Nd site, Nd is bonded in a 8-coordinate geometry to six Co and eight Sn atoms. There are two shorter (3.03 Å) and four longer (3.25 Å) Nd–Co bond lengths. There are a spread of Nd–Sn bond distances ranging from 3.17–3.33 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 10-coordinate geometry to two equivalent Nd, four equivalent Co, and four Sn atoms. All Co–Co bond lengths are 2.57 Å. There are two shorter (2.59 Å) and two longer (2.94 Å) Co–Sn bond lengths. In the second Co site, Co is bonded in a 10-coordinate geometry to three Nd, three Co, and four Sn atoms. The Co–Co bond length is 2.67 Å. There are three shorter (2.59 Å) and one longer (2.80 Å) Co–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to five Nd, four Co, and one Sn atom. The Sn–Sn bond length is 3.18 Å. In the second Sn site, Sn is bonded to four equivalent Nd and eight Co atoms to form face-sharing SnNd4Co8 cuboctahedra.

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Materials Data on Lu3(CuSn)4 by Materials Project

Lu3(CuSn)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 11-coordinate geometry to six Cu and seven Sn atoms. There are a spread of Lu–Cu bond distances ranging from 3.02–3.33 Å. There are a spread of Lu–Sn bond distances ranging from 3.15–3.46 Å. In the second Lu site, Lu is bonded in a 6-coordinate geometry to four equivalent Cu and six Sn atoms. All Lu–Cu bond lengths are 3.40 Å. There are four shorter (3.01 Å) and two longer (3.15 Å) Lu–Sn bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to three equivalent Lu, three Cu, and four Sn atoms. There are one shorter (2.65 Å) and two longer (2.96 Å) Cu–Cu bond lengths. There are a spread of Cu–Sn bond distances ranging from 2.63–2.70 Å. In the second Cu site, Cu is bonded in a 10-coordinate geometry to five Lu, one Cu, and four Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.60–2.72 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to four Lu and six Cu atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Lu, two Cu, and one Sn atom. The Sn–Sn bond length is 2.83 Å.

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Materials Data on KSn2 by Materials Project

KSn2 is Hexagonal Laves structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K is bonded in a 12-coordinate geometry to four equivalent K and twelve Sn atoms. There are a spread of K–K bond distances ranging from 3.63–4.08 Å. There are a spread of K–Sn bond distances ranging from 3.65–3.92 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded to six equivalent K and six Sn atoms to form a mixture of edge, corner, and face-sharing SnK6Sn6 cuboctahedra. All Sn–Sn bond lengths are 3.16 Å. In the second Sn site, Sn is bonded to six equivalent K and six Sn atoms to form a mixture of distorted edge, corner, and face-sharing SnK6Sn6 cuboctahedra. There are a spread of Sn–Sn bond distances ranging from 3.27–3.42 Å. In the third Sn site, Sn is bonded to six equivalent K and six Sn atoms to form a mixture of distorted edge, corner, and face-sharing SnK6Sn6 cuboctahedra.

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Materials Data on La3Sn7 by Materials Project

La3Sn7 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of La–Sn bond distances ranging from 3.31–3.59 Å. In the second La site, La is bonded to twelve Sn atoms to form a mixture of corner and face-sharing LaSn12 cuboctahedra. There are a spread of La–Sn bond distances ranging from 3.31–3.45 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to six equivalent La and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.06 Å. In the second Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four La atoms. In the third Sn site, Sn is bonded in a 4-coordinate geometry to four La atoms. In the fourth Sn site, Sn is bonded in a square co-planar geometry to four equivalent La atoms.

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Materials Data on Tm3(CuSn)4 by Materials Project

Tm3Cu4Sn4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to four equivalent Cu and six Sn atoms to form distorted face-sharing TmCu4Sn6 octahedra. All Tm–Cu bond lengths are 3.45 Å. There are four shorter (3.02 Å) and two longer (3.15 Å) Tm–Sn bond lengths. In the second Tm site, Tm is bonded in a 12-coordinate geometry to six Cu and seven Sn atoms. There are a spread of Tm–Cu bond distances ranging from 3.06–3.30 Å. There are a spread of Tm–Sn bond distances ranging from 3.16–3.50 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Tm, one Cu, and four Sn atoms. The Cu–Cu bond length is 2.65 Å. There are one shorter (2.62 Å) and three longer (2.69 Å) Cu–Sn bond lengths. In the second Cu site, Cu is bonded in a 10-coordinate geometry to five Tm, one Cu, and four Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.60–2.73 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to four Tm and six Cu atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Tm, two Cu, and one Sn atom. The Sn–Sn bond length is 2.82 Å.

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Materials Data on Er3(CuSn)4 by Materials Project

Er3Cu4Sn4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to four equivalent Cu and six Sn atoms to form distorted face-sharing ErCu4Sn6 octahedra. All Er–Cu bond lengths are 3.50 Å. There are four shorter (3.03 Å) and two longer (3.19 Å) Er–Sn bond lengths. In the second Er site, Er is bonded in a 12-coordinate geometry to six Cu and six Sn atoms. There are a spread of Er–Cu bond distances ranging from 3.11–3.27 Å. There are a spread of Er–Sn bond distances ranging from 3.15–3.28 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to five Er, one Cu, and four Sn atoms. The Cu–Cu bond length is 2.60 Å. There are a spread of Cu–Sn bond distances ranging from 2.61–2.74 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Er, one Cu, and four Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.62–2.70 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to three Er and six Cu atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Er, two Cu, and one Sn atom. The Sn–Sn bond length is 2.82 Å.

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Materials Data on Eu3(Cu2Sn)4 by Materials Project

Eu3Cu8Sn4 is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to eight Cu and six Sn atoms. There are a spread of Eu–Cu bond distances ranging from 3.22–3.59 Å. There are a spread of Eu–Sn bond distances ranging from 3.30–3.40 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to two equivalent Eu, seven Cu, and three equivalent Sn atoms to form distorted CuEu2Cu7Sn3 cuboctahedra that share corners with four equivalent CuEu2Cu7Sn3 cuboctahedra, corners with five equivalent SnEu4Cu8 cuboctahedra, faces with six equivalent SnEu4Cu8 cuboctahedra, and faces with eight CuEu2Cu7Sn3 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.51–2.77 Å. There are one shorter (2.70 Å) and two longer (2.75 Å) Cu–Sn bond lengths. In the second Cu site, Cu is bonded to nine Cu and three equivalent Sn atoms to form CuCu9Sn3 cuboctahedra that share corners with three equivalent SnEu4Cu8 cuboctahedra, faces with six equivalent SnEu4Cu8 cuboctahedra, and faces with eight CuEu2Cu7Sn3 cuboctahedra. All Cu–Cu bond lengths are 2.63 Å. All Cu–Sn bond lengths are 2.74 Å. In the third Cu site, Cu is bonded in a 10-coordinate geometry to six equivalent Eu and four Sn atoms. There are three shorter (2.66 Å) and one longer (2.78 Å) Cu–Sn bond lengths. In the fourth Cu site, Cu is bonded in a 12-coordinate geometry to four equivalent Eu, four Cu, and four Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.73–2.96 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent Eu and eight Cu atoms to form distorted SnEu4Cu8 cuboctahedra that share corners with four equivalent SnEu4Cu8 cuboctahedra, corners with six CuEu2Cu7Sn3 cuboctahedra, faces with eight CuEu2Cu7Sn3 cuboctahedra, and faces with eight equivalent SnEu4Cu8 cuboctahedra. In the second Sn site, Sn is bonded in a 10-coordinate geometry to six equivalent Eu and four Cu atoms.

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Materials Data on Cu6Sn5 by Materials Project

Cu6Sn5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted q6 geometry to three Cu and six Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.56–2.65 Å. There are a spread of Cu–Sn bond distances ranging from 2.70–2.85 Å. In the second Cu site, Cu is bonded in a distorted q6 geometry to three Cu and six Sn atoms. There are one shorter (2.55 Å) and one longer (2.66 Å) Cu–Cu bond lengths. There are a spread of Cu–Sn bond distances ranging from 2.70–2.86 Å. In the third Cu site, Cu is bonded in a distorted q6 geometry to four Cu and six Sn atoms. Both Cu–Cu bond lengths are 2.74 Å. There are a spread of Cu–Sn bond distances ranging from 2.81–2.88 Å. In the fourth 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 2.67–2.74 Å. There are three 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 7-coordinate geometry to seven Cu atoms. In the third Sn site, Sn is bonded in a 7-coordinate geometry to seven Cu atoms.

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Materials Data on SrSn3 by Materials Project

SrSn3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve Sn atoms to form a mixture of distorted corner and face-sharing SrSn12 cuboctahedra. There are a spread of Sr–Sn bond distances ranging from 3.50–3.63 Å. In the second Sr site, Sr is bonded to twelve Sn atoms to form a mixture of corner and face-sharing SrSn12 cuboctahedra. There are a spread of Sr–Sn bond distances ranging from 3.47–3.56 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to four Sr and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.28 Å. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four Sr and four Sn atoms. Both Sn–Sn bond lengths are 3.06 Å.

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Materials Data on Y3(Co2Sn)4 by Materials Project

Y3(Co2Sn)4 is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Y is bonded in a 11-coordinate geometry to eight Co and six Sn atoms. There are a spread of Y–Co bond distances ranging from 3.06–3.49 Å. There are a spread of Y–Sn bond distances ranging from 3.19–3.27 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Y, seven Co, and three equivalent Sn atoms to form a mixture of distorted corner and face-sharing CoY2Co7Sn3 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.37–2.61 Å. There are one shorter (2.64 Å) and two longer (2.67 Å) Co–Sn bond lengths. In the second Co site, Co is bonded to nine Co and three equivalent Sn atoms to form face-sharing CoCo9Sn3 cuboctahedra. All Co–Co bond lengths are 2.49 Å. All Co–Sn bond lengths are 2.71 Å. In the third Co site, Co is bonded in a 7-coordinate geometry to six equivalent Y and four Sn atoms. There are three shorter (2.50 Å) and one longer (2.78 Å) Co–Sn bond lengths. In the fourth Co site, Co is bonded in a 12-coordinate geometry to four equivalent Y, four Co, and four Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.70–2.79 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Y and eight Co atoms. In the second Sn site, Sn is bonded in a 10-coordinate geometry to six equivalent Y and four Co atoms.

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Materials Data on K(SnSe2)2 by Materials Project

K(SnSe2)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.36–3.97 Å. There are three inequivalent Sn+3.50+ sites. In the first Sn+3.50+ site, Sn+3.50+ is bonded to four Se2- atoms to form corner-sharing SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.53–2.60 Å. In the second Sn+3.50+ site, Sn+3.50+ is bonded to four Se2- atoms to form corner-sharing SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.51–2.61 Å. In the third Sn+3.50+ site, Sn+3.50+ is bonded in a rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Sn–Se bond distances ranging from 2.70–3.17 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to two equivalent K1+ and two equivalent Sn+3.50+ atoms. In the second Se2- site, Se2- is bonded to two equivalent K1+ and two Sn+3.50+ atoms to form a mixture of distorted edge and corner-sharing SeK2Sn2 trigonal pyramids. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+ and two Sn+3.50+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted L-shaped geometry to two equivalent K1+ and two Sn+3.50+ atoms. In the fifth Se2- site, Se2- is bonded to three equivalent K1+ and two Sn+3.50+ atoms to form distorted SeK3Sn2 trigonal bipyramids that share corners with three equivalent SeK3Sn2 trigonal bipyramids, corners with two equivalent SeK2Sn2 trigonal pyramids, edges with two equivalent SeK3Sn2 trigonal bipyramids, and an edgeedge with one SeK2Sn2 trigonal pyramid.

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Materials Data on Sn5Sb2S9 by Materials Project

Sn5Sb2S9 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Sn+3.60+ sites. In the first Sn+3.60+ site, Sn+3.60+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of Sn–S bond distances ranging from 2.55–2.63 Å. In the second Sn+3.60+ site, Sn+3.60+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.68–2.98 Å. In the third Sn+3.60+ site, Sn+3.60+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.61–3.04 Å. Sb is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–2.91 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Sn+3.60+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two Sn+3.60+ and one Sb atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two Sn+3.60+ and one Sb atom. In the fourth S2- site, S2- is bonded in an octahedral geometry to four Sn+3.60+ and two equivalent Sb atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two Sn+3.60+ and one Sb atom.

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Materials Data on Ba3(LiSn2)4 by Materials Project

Ba3Li4Sn8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 5-coordinate geometry to two equivalent Ba and five Sn atoms. Both Li–Ba bond lengths are 3.71 Å. There are a spread of Li–Sn bond distances ranging from 2.91–2.99 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to four Sn atoms. There are two shorter (2.80 Å) and two longer (2.88 Å) Li–Sn bond lengths. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 1-coordinate geometry to two equivalent Li and ten Sn atoms. There are a spread of Ba–Sn bond distances ranging from 3.58–3.88 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Ba–Sn bond distances ranging from 3.63–3.77 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to two equivalent Li and four Ba atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to three Li and four Ba atoms. In the third Sn site, Sn is bonded in a 2-coordinate geometry to two equivalent Li and three Ba atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Cu4Sn7S16 by Materials Project

Cu4Sn7S16 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six S2- atoms to form CuS6 octahedra that share corners with six CuS4 trigonal pyramids and edges with six SnS6 octahedra. There are a spread of Cu–S bond distances ranging from 2.52–2.59 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with twelve SnS6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. All Cu–S bond lengths are 2.33 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 trigonal pyramids that share corners with three CuS6 octahedra and corners with nine SnS6 octahedra. The corner-sharing octahedra tilt angles range from 44–63°. There are three shorter (2.26 Å) and one longer (2.71 Å) Cu–S bond lengths. In the fourth Cu1+ site, Cu1+ is bonded to six S2- atoms to form CuS6 octahedra that share corners with six CuS4 trigonal pyramids and edges with six SnS6 octahedra. There are a spread of Cu–S bond distances ranging from 2.53–2.58 Å. In the fifth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with twelve SnS6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are three shorter (2.33 Å) and one longer (2.34 Å) Cu–S bond lengths. In the sixth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 trigonal pyramids that share corners with three CuS6 octahedra and corners with nine SnS6 octahedra. The corner-sharing octahedra tilt angles range from 44–63°. There are a spread of Cu–S bond distances ranging from 2.26–2.71 Å. In the seventh Cu1+ site, Cu1+ is bonded to six S2- atoms to form CuS6 octahedra that share corners with six CuS4 trigonal pyramids and edges with six SnS6 octahedra. There are a spread of Cu–S bond distances ranging from 2.52–2.58 Å. In the eighth Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with three CuS6 octahedra and corners with nine SnS6 octahedra. The corner-sharing octahedra tilt angles range from 37–68°. There are a spread of Cu–S bond distances ranging from 2.24–3.16 Å. In the ninth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with twelve SnS6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are three shorter (2.33 Å) and one longer (2.34 Å) Cu–S bond lengths. In the tenth Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with three CuS6 octahedra and corners with nine SnS6 octahedra. The corner-sharing octahedra tilt angles range from 36–67°. There are three shorter (2.23 Å) and one longer (3.09 Å) Cu–S bond lengths. In the eleventh Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with three CuS6 octahedra and corners with nine SnS6 octahedra. The corner-sharing octahedra tilt angles range from 37–68°. There are a spread of Cu–S bond distances ranging from 2.24–3.16 Å. In the twelfth Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with three CuS6 octahedra and corners with nine SnS6 octahedra. The corner-sharing octahedra tilt angles range from 37–68°. There are three shorter (2.25 Å) and one longer (3.16 Å) Cu–S bond lengths. There are fifteen inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share a cornercorner with one CuS4 tetrahedra, corners with three CuS4 trigonal pyramids, an edgeedge with one CuS6 octahedra, and edges with five SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.57–2.65 Å. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share a cornercorner with one CuS4 tetrahedra, corners with three CuS4 trigonal pyramids, an edgeedge with one CuS6 octahedra, and edges with five SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.57–2.65 Å. In the third Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three CuS4 tetrahedra and edges with six SnS6 octahedra. There are three shorter (2.56 Å) and three longer (2.65 Å) Sn–S bond lengths. In the fourth Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with two CuS4 tetrahedra, corners with three CuS4 trigonal pyramids, an edgeedge with one CuS6 octahedra, and edges with five SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.57–2.66 Å. In the fifth Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with two equivalent CuS4 tetrahedra, corners with three CuS4 trigonal pyramids, an edgeedge with one CuS6 octahedra, and edges with five SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.57–2.66 Å. In the sixth Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share a cornercorner with one CuS4 tetrahedra, corners with three CuS4 trigonal pyramids, an edgeedge with one CuS6 octahedra, and edges with five SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.57–2.65 Å. In the seventh Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share a cornercorner with one CuS4 tetrahedra, corners with three CuS4 trigonal pyramids, an edgeedge with one CuS6 octahedra, and edges with five SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.57–2.65 Å. In the eighth Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three CuS4 tetrahedra and edges with six SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.56–2.65 Å. In the ninth Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with two CuS4 tetrahedra, corners with three CuS4 trigonal pyramids, an edgeedge with one CuS6 octahedra, and edges with five SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.56–2.66 Å. In the tenth Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with two equivalent CuS4 tetrahedra, corners with three CuS4 trigonal pyramids, an edgeedge with one CuS6 octahedra, and edges with five SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.57–2.66 Å. In the eleventh Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share a cornercorner with one CuS4 tetrahedra, corners with three CuS4 trigonal pyramids, an edgeedge with one CuS6 octahedra, and edges with five SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.57–2.66 Å. In the twelfth Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share a cornercorner with one CuS4 tetrahedra, corners with three CuS4 trigonal pyramids, an edgeedge with one CuS6 octahedra, and edges with five SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.57–2.65 Å. In the thirteenth Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three CuS4 tetrahedra and edges with six SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.56–2.65 Å. In the fourteenth Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with two CuS4 tetrahedra, corners with three CuS4 trigonal pyramids, an edgeedge with one CuS6 octahedra, and edges with five SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.56–2.66 Å. In the fifteenth Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with two equivalent CuS4 tetrahedra, corners with three CuS4 trigonal pyramids, an edgeedge with one CuS6 octahedra, and edges with five SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.56–2.65 Å. There are thirty-six inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Cu1+ and two equivalent Sn4+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Cu1+ and two Sn4+ atoms. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Cu1+ and two equivalent Sn4+ atoms. In the eleventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Cu1+ and two Sn4+ atoms. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to one Cu1+ and three Sn4+ atoms. In the thirteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Cu1+ and two Sn4+ atoms. In the fourteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. In the fifteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Cu1+ and two equivalent Sn4+ atoms. In the sixteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. In the seventeenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the eighteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the nineteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. In the twentieth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. In the twenty-first S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the twenty-second S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Cu1+ and two equivalent Sn4+ atoms. In the twenty-third S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Cu1+ and two Sn4+ atoms. In the twenty-fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Cu1+ and three Sn4+ atoms. In the twenty-fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Cu1+ and two Sn4+ atoms. In the twenty-sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. In the twenty-seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Cu1+ and two equivalent Sn4+ atoms. In the twenty-eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the twenty-ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the thirtieth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. In the thirty-first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. In the thirty-second S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the thirty-third S2- site, S2- is bonded in a 4-coordinate geometry to one Cu1+ and three Sn4+ atoms. In the thirty-fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Cu1+ and two Sn4+ atoms. In the thirty-fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Cu1+ and two

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy4Ni12Sn25 by Materials Project

Dy4Ni12Sn25 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to six equivalent Ni and twelve Sn atoms. All Dy–Ni bond lengths are 3.27 Å. There are six shorter (3.33 Å) and six longer (3.63 Å) Dy–Sn bond lengths. Ni is bonded in a 8-coordinate geometry to two equivalent Dy and six Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.53–2.68 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to two equivalent Dy, three equivalent Ni, and one Sn atom. The Sn–Sn bond length is 3.33 Å. In the second Sn site, Sn is bonded in a 3-coordinate geometry to two equivalent Dy and three equivalent Ni atoms. In the third Sn site, Sn is bonded in a cuboctahedral geometry to twelve equivalent Sn atoms.

36 MATERIALS SCIENCE↗