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DOE OSTI2020

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 in a 12-coordinate geometry to six Cu and six Sn atoms. There are a spread of Tm–Cu bond distances ranging from 2.97–3.13 Å. There are four shorter (3.16 Å) and two longer (3.17 Å) Tm–Sn bond lengths. In the second Tm site, Tm is bonded in a 6-coordinate geometry to four Cu and six Sn atoms. There are two shorter (3.21 Å) and two longer (3.25 Å) Tm–Cu bond lengths. There are two shorter (2.85 Å) and four longer (3.13 Å) Tm–Sn bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to four Tm, two equivalent Cu, and four Sn atoms. Both Cu–Cu bond lengths are 2.62 Å. There are a spread of Cu–Sn bond distances ranging from 2.67–2.88 Å. In the second Cu site, Cu is bonded in a 10-coordinate geometry to four Tm, two equivalent Cu, and four Sn atoms. Both Cu–Cu bond lengths are 2.67 Å. There are a spread of Cu–Sn bond distances ranging from 2.69–2.89 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted q6 geometry to four Tm and six Cu atoms. In the second Sn site, Sn is bonded in a 8-coordinate geometry to five Tm, two Cu, and one Sn atom. The Sn–Sn bond length is 2.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSn5Rh3 by Materials Project

LiRh3Sn5 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Li is bonded in a 6-coordinate geometry to four Rh and five Sn atoms. There are a spread of Li–Rh bond distances ranging from 2.66–2.88 Å. There are a spread of Li–Sn bond distances ranging from 2.84–3.05 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 1-coordinate geometry to one Li and seven Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.73–2.91 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to two equivalent Li and six Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.66–2.81 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 6-coordinate geometry to one Li, four Rh, and one Sn atom. The Sn–Sn bond length is 2.94 Å. In the second Sn site, Sn is bonded in a 5-coordinate geometry to one Li and four Rh atoms. In the third Sn site, Sn is bonded in a 5-coordinate geometry to one Li and four Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InSnBr3 by Materials Project

InIn15(SnBr3)16 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one indium molecule and one In15(SnBr3)16 framework. In the In15(SnBr3)16 framework, there are fifteen inequivalent In1+ sites. In the first In1+ site, In1+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 3.44–3.50 Å. In the second In1+ site, In1+ is bonded in a 2-coordinate geometry to two Br1- atoms. There are one shorter (3.08 Å) and one longer (3.13 Å) In–Br bond lengths. In the third In1+ site, In1+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of In–Br bond distances ranging from 3.45–3.55 Å. In the fourth In1+ site, In1+ is bonded in a 4-coordinate geometry to six Br1- atoms. There are a spread of In–Br bond distances ranging from 3.17–3.48 Å. In the fifth In1+ site, In1+ is bonded in a 2-coordinate geometry to four Br1- atoms. There are a spread of In–Br bond distances ranging from 3.06–3.48 Å. In the sixth In1+ site, In1+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 3.17–3.39 Å. In the seventh In1+ site, In1+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 3.16–3.41 Å. In the eighth In1+ site, In1+ is bonded in a 2-coordinate geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 3.19–3.45 Å. In the ninth In1+ site, In1+ is bonded in a 1-coordinate geometry to seven Br1- atoms. There are a spread of In–Br bond distances ranging from 3.38–3.59 Å. In the tenth In1+ site, In1+ is bonded in a 2-coordinate geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 3.22–3.46 Å. In the eleventh In1+ site, In1+ is bonded in a 2-coordinate geometry to two Br1- atoms. There are one shorter (3.15 Å) and one longer (3.22 Å) In–Br bond lengths. In the twelfth In1+ site, In1+ is bonded in a 2-coordinate geometry to two Br1- atoms. There are one shorter (3.21 Å) and one longer (3.27 Å) In–Br bond lengths. In the thirteenth In1+ site, In1+ is bonded in a 2-coordinate geometry to two Br1- atoms. There are one shorter (3.08 Å) and one longer (3.15 Å) In–Br bond lengths. In the fourteenth In1+ site, In1+ is bonded in a 2-coordinate geometry to eight Br1- atoms. There are a spread of In–Br bond distances ranging from 3.18–3.54 Å. In the fifteenth In1+ site, In1+ is bonded in a 2-coordinate geometry to two Br1- atoms. There are one shorter (3.10 Å) and one longer (3.14 Å) In–Br bond lengths. There are sixteen inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to three Br1- atoms. There are one shorter (2.72 Å) and two longer (2.85 Å) Sn–Br bond lengths. In the second Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.76–3.19 Å. In the third Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.77–3.14 Å. In the fourth Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are two shorter (2.73 Å) and one longer (2.98 Å) Sn–Br bond lengths. In the fifth Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.75–3.16 Å. In the sixth Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.82–3.18 Å. In the seventh Sn2+ site, Sn2+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.80–3.26 Å. In the eighth Sn2+ site, Sn2+ is bonded in a square pyramidal geometry to five Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.76–3.16 Å. In the ninth Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.70–3.21 Å. In the tenth Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.71–3.21 Å. In the eleventh Sn2+ site, Sn2+ is bonded in a distorted square pyramidal geometry to five Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.76–3.27 Å. In the twelfth Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.80–3.18 Å. In the thirteenth Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.78–3.34 Å. In the fourteenth Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to three Br1- atoms. There are two shorter (2.72 Å) and one longer (3.09 Å) Sn–Br bond lengths. In the fifteenth Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.79–3.19 Å. In the sixteenth Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to five Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.74–3.31 Å. There are forty-eight inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one In1+ and one Sn2+ atom. In the second Br1- site, Br1- is bonded in a distorted T-shaped geometry to two In1+ and one Sn2+ atom. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to one In1+ and one Sn2+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one In1+ and one Sn2+ atom. In the fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to two In1+ atoms. In the sixth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Sn2+ atoms. In the seventh Br1- site, Br1- is bonded in a distorted single-bond geometry to one In1+ and one Sn2+ atom. In the eighth Br1- site, Br1- is bonded in a 1-coordinate geometry to two In1+ and one Sn2+ atom. In the ninth Br1- site, Br1- is bonded in a 1-coordinate geometry to two In1+ and one Sn2+ atom. In the tenth Br1- site, Br1- is bonded in a distorted T-shaped geometry to two In1+ and one Sn2+ atom. In the eleventh Br1- site, Br1- is bonded in a bent 150 degrees geometry to one In1+ and one Sn2+ atom. In the twelfth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Sn2+ atoms. In the thirteenth Br1- site, Br1- is bonded in a 2-coordinate geometry to one In1+ and two Sn2+ atoms. In the fourteenth Br1- site, Br1- is bonded in a distorted T-shaped geometry to one In1+ and two Sn2+ atoms. In the fifteenth Br1- site, Br1- is bonded in a distorted T-shaped geometry to one In1+ and two Sn2+ atoms. In the sixteenth Br1- site, Br1- is bonded in a 4-coordinate geometry to two In1+ and two Sn2+ atoms. In the seventeenth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Sn2+ atom. In the eighteenth Br1- site, Br1- is bonded in a 2-coordinate geometry to one In1+ and two Sn2+ atoms. In the nineteenth Br1- site, Br1- is bonded in a 2-coordinate geometry to two In1+ and two Sn2+ atoms. In the twentieth Br1- site, Br1- is bonded in a tetrahedral geometry to two In1+ and two Sn2+ atoms. In the twenty-first Br1- site, Br1- is bonded in a distorted bent 150 degrees geometry to one In1+ and one Sn2+ atom. In the twenty-second Br1- site, Br1- is bonded in a 4-coordinate geometry to two In1+ and two Sn2+ atoms. In the twenty-third Br1- site, Br1- is bonded in a distorted water-like geometry to one In1+ and two Sn2+ atoms. In the twenty-fourth Br1- site, Br1- is bonded in a single-bond geometry to one In1+ and one Sn2+ atom. In the twenty-fifth Br1- site, Br1- is bonded in a distorted single-bond geometry to one In1+ and one Sn2+ atom. In the twenty-sixth Br1- site, Br1- is bonded in a distorted single-bond geometry to one In1+ and one Sn2+ atom. In the twenty-seventh Br1- site, Br1- is bonded in a distorted water-like geometry to two Sn2+ atoms. In the twenty-eighth Br1- site, Br1- is bonded in a 2-coordinate geometry to one In1+ and two Sn2+ atoms. In the twenty-ninth Br1- site, Br1- is bonded in a distorted tetrahedral geometry to two In1+ and two Sn2+ atoms. In the thirtieth Br1- site, Br1- is bonded in a 2-coordinate geometry to one In1+ and two Sn2+ atoms. In the thirty-first Br1- site, Br1- is bonded in a distorted single-bond geometry to two In1+ and one Sn2+ atom. In the thirty-second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Sn2+ atom. In the thirty-third Br1- site, Br1- is bonded in a distorted single-bond geometry to one In1+ and one Sn2+ atom. In the thirty-fourth Br1- site, Br1- is bonded in a distorted T-shaped geometry to one In1+ and two Sn2+ atoms. In the thirty-fifth Br1- site, Br1- is bonded in a distorted T-shaped geometry to one In1+ and two Sn2+ atoms. In the thirty-sixth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Sn2+ atom. In the thirty-seventh Br1- site, Br1- is bonded in a 2-coordinate geometry to one In1+ and two Sn2+ atoms. In the thirty-eighth Br1- site, Br1- is bonded in a bent 150 degrees geometry to one In1+ and one Sn2+ atom. In the thirty-ninth Br1- site, Br1- is bonded in a distorted T-shaped geometry to two In1+ and one Sn2+ atom. In the fortieth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Sn2+ atom. In the forty-first Br1- site, Br1- is bonded in a 1-coordinate geometry to two In1+ and one Sn2+ atom. In the forty-second Br1- site, Br1- is bonded in an L-shaped geometry to two Sn2+ atoms. In the forty-third Br1- site, Br1- is bonded in a distorted single-bond geometry to two In1+ and one Sn2+ atom. In the forty-fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to two In1+ and one Sn2+ atom. In the forty-fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to two In1+ and one Sn2+ atom. In the forty-sixth Br1- site, Br1- is bonded in a distorted single-bond geometry to one In1+ and one Sn2+ atom. In the forty-seventh Br1- site, Br1- is bonded in a distorted T-shaped geometry to two In1+ and one Sn2+ atom. In the forty-eighth Br1- site, Br1- is bonded in a single-bond geometry to one Sn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn3PO6 by Materials Project

Sn3PO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Sn+2.33+ sites. In the first Sn+2.33+ site, Sn+2.33+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.16–2.26 Å. In the second Sn+2.33+ site, Sn+2.33+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.08–2.43 Å. In the third Sn+2.33+ site, Sn+2.33+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.11–2.20 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn+2.33+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn+2.33+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn+2.33+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sn+2.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn+2.33+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Sn+2.33+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrSn2 by Materials Project

PrSn2 is Zirconium Disilicide-like structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Pr is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Pr–Sn bond distances ranging from 3.26–3.62 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to six equivalent Pr and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.15 Å. In the second Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent Pr and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.27 Å. In the third Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent Pr and four equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U3Sn7 by Materials Project

U3Sn7 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of U–Sn bond distances ranging from 3.20–3.40 Å. In the second U site, U is bonded to twelve Sn atoms to form a mixture of corner and face-sharing USn12 cuboctahedra. There are a spread of U–Sn bond distances ranging from 3.24–3.34 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to four U atoms. In the second Sn site, Sn is bonded in a 12-coordinate geometry to six equivalent U and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.10 Å. In the third Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four U atoms. In the fourth Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent U atoms.

36 MATERIALS SCIENCE↗
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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗