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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ErCuSn by Materials Project

ErCuSn is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er is bonded to six equivalent Cu and six equivalent Sn atoms to form a mixture of face and edge-sharing ErCu6Sn6 cuboctahedra. All Er–Cu bond lengths are 3.18 Å. All Er–Sn bond lengths are 3.18 Å. Cu is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Sn atoms. All Cu–Sn bond lengths are 2.61 Å. Sn is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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↗
DOE OSTI2020

Materials Data on ErCuSn by Materials Project

ErCuSn crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to six equivalent Cu and six equivalent Sn atoms. There are three shorter (2.90 Å) and three longer (3.50 Å) Er–Cu bond lengths. There are three shorter (3.09 Å) and three longer (3.25 Å) Er–Sn bond lengths. Cu is bonded in a 10-coordinate geometry to six equivalent Er and four equivalent Sn atoms. There are three shorter (2.69 Å) and one longer (2.93 Å) Cu–Sn bond lengths. Sn is bonded in a 10-coordinate geometry to six equivalent Er and four equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3(CuSn)4 by Materials Project

Er3Cu4Sn4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to six Sn atoms to form distorted edge-sharing ErSn6 octahedra. There are four shorter (3.03 Å) and two longer (3.17 Å) Er–Sn bond lengths. In the second Er site, Er is bonded in a 12-coordinate geometry to six equivalent Cu and six Sn atoms. There are four shorter (3.15 Å) and two longer (3.20 Å) Er–Cu bond lengths. There are two shorter (3.16 Å) and four longer (3.26 Å) Er–Sn bond lengths. Cu is bonded in a 8-coordinate geometry to three equivalent 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 2.60–2.74 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 equivalent Cu atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Er, two equivalent Cu, and one Sn atom. The Sn–Sn bond length is 2.81 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↗