DOI: 10.17188/1732523
title: Materials Data on Sc16Ga30Cu59 by Materials Project

description: Sc16Cu59Ga30 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to six Cu and eight Ga atoms. There are a spread of Sc–Cu bond distances ranging from 2.93–3.22 Å. There are a spread of Sc–Ga bond distances ranging from 2.89–2.94 Å. In the second Sc site, Sc is bonded in a 12-coordinate geometry to six Cu and eight Ga atoms. There are a spread of Sc–Cu bond distances ranging from 2.89–3.22 Å. There are a spread of Sc–Ga bond distances ranging from 2.89–2.94 Å. In the third Sc site, Sc is bonded in a 12-coordinate geometry to six Cu and eight Ga atoms. There are a spread of Sc–Cu bond distances ranging from 2.93–3.22 Å. There are a spread of Sc–Ga bond distances ranging from 2.89–2.94 Å. In the fourth Sc site, Sc is bonded in a 12-coordinate geometry to six Cu and eight Ga atoms. There are a spread of Sc–Cu bond distances ranging from 2.92–3.23 Å. There are a spread of Sc–Ga bond distances ranging from 2.89–2.94 Å. In the fifth Sc site, Sc is bonded in a 12-coordinate geometry to nine Cu and six Ga atoms. There are a spread of Sc–Cu bond distances ranging from 2.75–3.08 Å. There are a spread of Sc–Ga bond distances ranging from 2.94–3.24 Å. In the sixth Sc site, Sc is bonded in a 12-coordinate geometry to nine Cu and six Ga atoms. There are a spread of Sc–Cu bond distances ranging from 2.75–3.06 Å. There are a spread of Sc–Ga bond distances ranging from 2.94–3.24 Å. In the seventh Sc site, Sc is bonded in a 12-coordinate geometry to nine Cu and six Ga atoms. There are a spread of Sc–Cu bond distances ranging from 2.76–3.07 Å. There are a spread of Sc–Ga bond distances ranging from 2.93–3.24 Å. In the eighth Sc site, Sc is bonded in a 7-coordinate geometry to eight Cu and seven Ga atoms. There are a spread of Sc–Cu bond distances ranging from 2.77–3.07 Å. There are a spread of Sc–Ga bond distances ranging from 2.94–3.27 Å. In the ninth Sc site, Sc is bonded in a 8-coordinate geometry to fifteen Cu and two equivalent Ga atoms. There are a spread of Sc–Cu bond distances ranging from 2.80–3.27 Å. Both Sc–Ga bond lengths are 2.85 Å. In the tenth Sc site, Sc is bonded in a 11-coordinate geometry to fifteen Cu and two equivalent Ga atoms. There are a spread of Sc–Cu bond distances ranging from 2.81–3.28 Å. Both Sc–Ga bond lengths are 2.85 Å. In the eleventh Sc site, Sc is bonded in a 8-coordinate geometry to fifteen Cu and two equivalent Ga atoms. There are a spread of Sc–Cu bond distances ranging from 2.81–3.27 Å. Both Sc–Ga bond lengths are 2.85 Å. In the twelfth Sc site, Sc is bonded in a 12-coordinate geometry to fourteen Cu and three Ga atoms. There are a spread of Sc–Cu bond distances ranging from 2.87–3.33 Å. There are two shorter (2.86 Å) and one longer (3.30 Å) Sc–Ga bond lengths. There are thirty-nine inequivalent Cu sites. In the first Cu site, Cu is bonded in a 8-coordinate geometry to six Cu and two Ga atoms. There are a spread of Cu–Cu bond distances ranging from 2.49–2.57 Å. There are one shorter (2.46 Å) and one longer (2.47 Å) Cu–Ga bond lengths. In the second Cu site, Cu is bonded in a 8-coordinate geometry to six Cu and two Ga atoms. There are a spread of Cu–Cu bond distances ranging from 2.49–2.56 Å. There are one shorter (2.46 Å) and one longer (2.47 Å) Cu–Ga bond lengths. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three Sc, six Cu, and three Ga atoms. There are a spread of Cu–Cu bond distances ranging from 2.53–2.98 Å. There are two shorter (2.58 Å) and one longer (3.00 Å) Cu–Ga bond lengths. In the fourth Cu site, Cu is bonded in a 12-coordinate geometry to three Sc, six Cu, and three Ga atoms. There are a spread of Cu–Cu bond distances ranging from 2.52–2.96 Å. There are a spread of Cu–Ga bond distances ranging from 2.57–3.01 Å. In the fifth Cu site, Cu is bonded in a 12-coordinate geometry to three Sc, six Cu, and three Ga atoms. There are a spread of Cu–Cu bond distances ranging from 2.53–2.99 Å. There are two shorter (2.58 Å) and one longer (3.00 Å) Cu–Ga bond lengths. In the sixth Cu site, Cu is bonded in a 12-coordinate geometry to three Sc, six Cu, and three Ga atoms. There are a spread of Cu–Cu bond distances ranging from 2.54–2.99 Å. There are a spread of Cu–Ga bond distances ranging from 2.57–2.99 Å. In the seventh Cu site, Cu is bonded in a 12-coordinate geometry to three Sc, six Cu, and three Ga atoms. There are a spread of Cu–Cu bond distances ranging from 2.48–2.93 Å. There are two shorter (2.57 Å) and one longer (2.97 Å) Cu–Ga bond lengths. In the eighth Cu site, Cu is bonded in a 12-coordinate geometry to three Sc, six Cu, and three Ga atoms. There are a spread of Cu–Cu bond distances ranging from 2.45–2.92 Å. There are a spread of Cu–Ga bond distances ranging from 2.56–2.95 Å. In the ninth Cu site, Cu is bonded in a 12-coordinate geometry to three Sc, six Cu, and three Ga atoms. There are a spread of Cu–Cu bond distances ranging from 2.48–2.93 Å. There are a spread of Cu–Ga bond distances ranging from 2.56–2.97 Å. In the tenth Cu site, Cu is bonded in a 12-coordinate geometry to three Sc, six Cu, and three Ga atoms. There are a spread of Cu–Cu bond distances ranging from 2.48–2.93 Å. There are a spread of Cu–Ga bond distances ranging from 2.56–2.97 Å. In the eleventh Cu site, Cu is bonded in a 11-coordinate geometry to three Sc and eight Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.46–2.97 Å. In the twelfth Cu site, Cu is bonded in a 10-coordinate geometry to three Sc and seven Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.49–2.81 Å. In the thirteenth Cu site, Cu is bonded in a 11-coordinate geometry to three Sc and eight Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.47–2.96 Å. In the fourteenth Cu site, Cu is bonded in a 2-coordinate geometry to three Sc and six Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.49–2.91 Å. In the fifteenth Cu site, Cu is bonded in a 11-coordinate geometry to three Sc, seven Cu, and one Ga atom. There are a spread of Cu–Cu bond distances ranging from 2.40–2.91 Å. The Cu–Ga bond length is 2.31 Å. In the sixteenth Cu site, Cu is bonded in a 1-coordinate geometry to three Sc, six Cu, and one Ga atom. There are one shorter (2.39 Å) and two longer (2.62 Å) Cu–Cu bond lengths. The Cu–Ga bond length is 2.29 Å. In the seventeenth Cu site, Cu is bonded in a 3-coordinate geometry to three Sc, seven Cu, and one Ga atom. There are a spread of Cu–Cu bond distances ranging from 2.40–2.91 Å. The Cu–Ga bond length is 2.31 Å. In the eighteenth Cu site, Cu is bonded in a 11-coordinate geometry to three Sc, seven Cu, and one Ga atom. There are a spread of Cu–Cu bond distances ranging from 2.44–2.73 Å. The Cu–Ga bond length is 2.37 Å. In the nineteenth Cu site, Cu is bonded in a 11-coordinate geometry to eleven Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.51–2.73 Å. In the twentieth Cu site, Cu is bonded in a 11-coordinate geometry to eleven Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.53–2.74 Å. In the twenty-first Cu site, Cu is bonded in a 11-coordinate geometry to eleven Cu atoms. There are one shorter (2.51 Å) and one longer (2.55 Å) Cu–Cu bond lengths. In the twenty-second Cu site, Cu is bonded in a 11-coordinate geometry to eleven Cu atoms. There are one shorter (2.51 Å) and one longer (2.57 Å) Cu–Cu bond lengths. In the twenty-third Cu site, Cu is bonded in a 12-coordinate geometry to two Sc and eight Cu atoms. Both Cu–Cu bond lengths are 2.52 Å. In the twenty-fourth Cu site, Cu is bonded in a 12-coordinate geometry to two Sc and eight Cu atoms. Both Cu–Cu bond lengths are 2.52 Å. In the twenty-fifth Cu site, Cu is bonded in a 12-coordinate geometry to two Sc and eight Cu atoms. Both Cu–Cu bond lengths are 2.51 Å. In the twenty-sixth Cu site, Cu is bonded in a 12-coordinate geometry to two Sc and eight Cu atoms. Both Cu–Cu bond lengths are 2.51 Å. In the twenty-seventh Cu site, Cu is bonded in a 12-coordinate geometry to three Sc, five Cu, and four Ga atoms. There are a spread of Cu–Cu bond distances ranging from 2.48–2.96 Å. There are a spread of Cu–Ga bond distances ranging from 2.54–2.75 Å. In the twenty-eighth Cu site, Cu is bonded to three Sc, five Cu, and four Ga atoms to form distorted CuSc3Ga4Cu5 cuboctahedra that share corners with three GaSc3Ga5Cu4 cuboctahedra, faces with two equivalent CuSc3Ga4Cu5 cuboctahedra, and faces with five GaSc3Ga5Cu4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.53–2.92 Å. There are a spread of Cu–Ga bond distances ranging from 2.56–2.75 Å. In the twenty-ninth Cu site, Cu is bonded in a 12-coordinate geometry to three Sc, five Cu, and four Ga atoms. There are one shorter (2.48 Å) and one longer (2.68 Å) Cu–Cu bond lengths. There are a spread of Cu–Ga bond distances ranging from 2.55–2.75 Å. In the thirtieth Cu site, Cu is bonded in a 11-coordinate geometry to three Sc, four Cu, and four Ga atoms. The Cu–Cu bond length is 2.70 Å. There are a spread of Cu–Ga bond distances ranging from 2.59–2.78 Å. In the thirty-first Cu site, Cu is bonded in a 12-coordinate geometry to three Sc, five Cu, and five Ga atoms. There are one shorter (2.80 Å) and one longer (3.11 Å) Cu–Cu bond lengths. There are a spread of Cu–Ga bond distances ranging from 2.50–2.69 Å. In the thirty-second Cu site, Cu is bonded in a 12-coordinate geometry to three Sc, four Cu, and five Ga atoms. The Cu–Cu bond length is 3.07 Å. There are a spread of Cu–Ga bond distances ranging from 2.43–2.62 Å. In the thirty-third Cu site, Cu is bonded in a 12-coordinate geometry to three Sc, five Cu, and five Ga atoms. The Cu–Cu bond length is 2.81 Å. There are a spread of Cu–Ga bond distances ranging from 2.50–2.68 Å. In the thirty-fourth Cu site, Cu is bonded in a 12-coordinate geometry to three Sc, five Cu, and five Ga atoms. The Cu–Cu bond length is 2.69 Å. There are a spread of Cu–Ga bond distances ranging from 2.57–2.73 Å. In the thirty-fifth Cu site, Cu is bonded in a 6-coordinate geometry to four Sc, seven Cu, and two Ga atoms. The Cu–Cu bond length is 2.72 Å. There are one shorter (2.44 Å) and one longer (2.45 Å) Cu–Ga bond lengths. In the thirty-sixth Cu site, Cu is bonded in a 6-coordinate geometry to four Sc, seven Cu, and two Ga atoms. The Cu–Cu bond length is 2.74 Å. There are one shorter (2.44 Å) and one longer (2.45 Å) Cu–Ga bond lengths. In the thirty-seventh Cu site, Cu is bonded in a 7-coordinate geometry to three Sc, seven Cu, and one Ga atom. The Cu–Ga bond length is 2.49 Å. In the thirty-eighth Cu site, Cu is bonded in a 3-coordinate geometry to three Sc, six Cu, and one Ga atom. The Cu–Ga bond length is 2.76 Å. In the thirty-ninth Cu site, Cu is bonded in a 7-coordinate geometry to three Sc, seven Cu, and one Ga atom. The Cu–Ga bond length is 2.49 Å. There are twenty-six inequivalent Ga sites. In the first Ga site, Ga is bonded in a 6-coordinate geometry to four Sc, six Cu, and three Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.45–2.81 Å. In the second Ga site, Ga is bonded in a 6-coordinate geometry to four Sc, six Cu, and three Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.44–2.82 Å. In the third Ga site, Ga is bonded in a 6-coordinate geometry to four Sc, six Cu, and three Ga atoms. There are one shorter (2.44 Å) and one longer (2.46 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 6-coordinate geometry to four Sc, six Cu, and three Ga atoms. There are one shorter (2.44 Å) and one longer (2.45 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded in a 12-coordinate geometry to three Sc, five Cu, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.61–2.78 Å. In the sixth Ga site, Ga is bonded in a 12-coordinate geometry to three Sc, five Cu, and four G