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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca(CuSn)2 by Materials Project

CaCu2Sn2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca is bonded in a 10-coordinate geometry to six equivalent Cu and eight equivalent Sn atoms. There are two shorter (3.16 Å) and four longer (3.27 Å) Ca–Cu bond lengths. There are four shorter (3.46 Å) and four longer (3.67 Å) Ca–Sn bond lengths. Cu is bonded in a 9-coordinate geometry to three equivalent Ca, two equivalent Cu, and four equivalent Sn atoms. Both Cu–Cu bond lengths are 2.55 Å. There are two shorter (2.63 Å) and two longer (2.68 Å) Cu–Sn bond lengths. Sn is bonded in a 9-coordinate geometry to four equivalent Ca, four equivalent Cu, and one Sn atom. The Sn–Sn bond length is 3.01 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3(Cu2Sn)4 by Materials Project

Ca3(Cu2Sn)4 is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to eight Cu and six Sn atoms. There are a spread of Ca–Cu bond distances ranging from 3.13–3.62 Å. There are a spread of Ca–Sn bond distances ranging from 3.25–3.39 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Ca, seven Cu, and three equivalent Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.52–2.82 Å. There are one shorter (2.68 Å) and two longer (2.73 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 SnCa4Cu8 cuboctahedra, faces with two equivalent CuCu9Sn3 cuboctahedra, and faces with six equivalent SnCa4Cu8 cuboctahedra. All Cu–Cu bond lengths are 2.63 Å. All Cu–Sn bond lengths are 2.73 Å. In the third Cu site, Cu is bonded in a 12-coordinate geometry to four equivalent Ca, four Cu, and four Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.70–2.89 Å. In the fourth Cu site, Cu is bonded in a 10-coordinate geometry to six equivalent Ca and four Sn atoms. There are three shorter (2.63 Å) and one longer (2.77 Å) Cu–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to six equivalent Ca and four Cu atoms. In the second Sn site, Sn is bonded to four equivalent Ca and eight Cu atoms to form SnCa4Cu8 cuboctahedra that share a cornercorner with one CuCu9Sn3 cuboctahedra, corners with four equivalent SnCa4Cu8 cuboctahedra, faces with two equivalent CuCu9Sn3 cuboctahedra, and faces with eight equivalent SnCa4Cu8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCuSn by Materials Project

CaCuSn crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to six Cu and six Sn atoms. There are a spread of Ca–Cu bond distances ranging from 3.12–3.39 Å. There are a spread of Ca–Sn bond distances ranging from 3.19–3.33 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to six Cu and six Sn atoms. There are a spread of Ca–Cu bond distances ranging from 3.14–3.29 Å. There are a spread of Ca–Sn bond distances ranging from 3.22–3.31 Å. In the third Ca site, Ca is bonded in a 12-coordinate geometry to six Cu and six Sn atoms. There are four shorter (3.24 Å) and two longer (3.27 Å) Ca–Cu bond lengths. There are four shorter (3.31 Å) and two longer (3.33 Å) Ca–Sn bond lengths. In the fourth Ca site, Ca is bonded in a 12-coordinate geometry to six Cu and six Sn atoms. There are two shorter (3.37 Å) and four longer (3.39 Å) Ca–Cu bond lengths. There are four shorter (3.19 Å) and two longer (3.20 Å) Ca–Sn bond lengths. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to six Ca and four Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.68–2.96 Å. In the second Cu site, Cu is bonded in a 10-coordinate geometry to six Ca, one Cu, and three Sn atoms. The Cu–Cu bond length is 3.19 Å. There are one shorter (2.67 Å) and two longer (2.68 Å) Cu–Sn bond lengths. In the third Cu site, Cu is bonded in a 10-coordinate geometry to six Ca and four Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.68–2.88 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to six Ca, three Cu, and one Sn atom. The Sn–Sn bond length is 3.02 Å. In the second Sn site, Sn is bonded in a 10-coordinate geometry to six Ca and four Cu atoms. In the third Sn site, Sn is bonded in a 10-coordinate geometry to six Ca and four Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCu9Sn4 by Materials Project

CaCu9Sn4 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to sixteen Cu and eight equivalent Sn atoms. There are eight shorter (3.60 Å) and eight longer (3.65 Å) Ca–Cu bond lengths. All Ca–Sn bond lengths are 3.52 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Ca, six Cu, and four equivalent Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.56–2.99 Å. There are two shorter (2.75 Å) and two longer (2.79 Å) Cu–Sn bond lengths. In the second Cu site, Cu is bonded to two equivalent Ca, six Cu, and four equivalent Sn atoms to form a mixture of distorted corner, edge, and face-sharing CuCa2Cu6Sn4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.54–2.66 Å. There are a spread of Cu–Sn bond distances ranging from 2.60–2.70 Å. In the third Cu site, Cu is bonded to eight Cu and four equivalent Sn atoms to form a mixture of corner and face-sharing CuCu8Sn4 cuboctahedra. All Cu–Sn bond lengths are 2.77 Å. Sn is bonded in a 11-coordinate geometry to two equivalent Ca and nine Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca6Cu2Sn7 by Materials Project

Ca6Cu2Sn7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 10-coordinate geometry to two equivalent Cu and eight Sn atoms. Both Ca–Cu bond lengths are 3.22 Å. There are a spread of Ca–Sn bond distances ranging from 3.32–3.51 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to two equivalent Cu and six Sn atoms. Both Ca–Cu bond lengths are 3.18 Å. There are a spread of Ca–Sn bond distances ranging from 3.29–3.37 Å. In the third Ca site, Ca is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Ca–Sn bond distances ranging from 3.25–3.41 Å. Cu is bonded in a 9-coordinate geometry to four Ca and five Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.64–2.80 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to five Ca and three equivalent Cu atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to seven Ca, one Cu, and one Sn atom. The Sn–Sn bond length is 2.92 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to seven Ca and two Sn atoms. The Sn–Sn bond length is 2.94 Å. In the fourth Sn site, Sn is bonded in a 6-coordinate geometry to four equivalent Ca and two equivalent Cu atoms.

36 MATERIALS SCIENCE↗