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Materials Data on La14Zn45Si by Materials Project

La14Zn45Si crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are fourteen inequivalent La sites. In the first La site, La is bonded in a 10-coordinate geometry to seventeen Zn atoms. There are a spread of La–Zn bond distances ranging from 3.14–3.49 Å. In the second La site, La is bonded in a 10-coordinate geometry to seventeen Zn atoms. There are a spread of La–Zn bond distances ranging from 3.15–3.51 Å. In the third La site, La is bonded in a 10-coordinate geometry to seventeen Zn atoms. There are a spread of La–Zn bond distances ranging from 3.16–3.53 Å. In the fourth La site, La is bonded in a 10-coordinate geometry to seventeen Zn atoms. There are a spread of La–Zn bond distances ranging from 3.15–3.50 Å. In the fifth La site, La is bonded in a 5-coordinate geometry to fifteen Zn atoms. There are a spread of La–Zn bond distances ranging from 3.08–3.63 Å. In the sixth La site, La is bonded in a 5-coordinate geometry to fifteen Zn atoms. There are a spread of La–Zn bond distances ranging from 3.10–3.63 Å. In the seventh La site, La is bonded in a 5-coordinate geometry to thirteen Zn and two equivalent Si atoms. There are a spread of La–Zn bond distances ranging from 3.08–3.67 Å. Both La–Si bond lengths are 3.23 Å. In the eighth La site, La is bonded in a 5-coordinate geometry to fifteen Zn atoms. There are a spread of La–Zn bond distances ranging from 3.12–3.62 Å. In the ninth La site, La is bonded in a 4-coordinate geometry to twelve Zn and two equivalent Si atoms. There are a spread of La–Zn bond distances ranging from 3.08–3.59 Å. Both La–Si bond lengths are 3.27 Å. In the tenth La site, La is bonded in a 6-coordinate geometry to fourteen Zn atoms. There are a spread of La–Zn bond distances ranging from 3.11–3.56 Å. In the eleventh La site, La is bonded in a 10-coordinate geometry to twelve Zn and two equivalent Si atoms. There are a spread of La–Zn bond distances ranging from 3.19–3.40 Å. Both La–Si bond lengths are 3.25 Å. In the twelfth La site, La is bonded in a 12-coordinate geometry to fourteen Zn atoms. There are a spread of La–Zn bond distances ranging from 3.18–3.41 Å. In the thirteenth La site, La is bonded in a 12-coordinate geometry to fourteen Zn atoms. There are a spread of La–Zn bond distances ranging from 3.18–3.42 Å. In the fourteenth La site, La is bonded in a 11-coordinate geometry to fourteen Zn atoms. There are a spread of La–Zn bond distances ranging from 3.19–3.43 Å. There are forty-five inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to five La and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.55–2.84 Å. In the second Zn site, Zn is bonded in a 10-coordinate geometry to five La and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.55–2.84 Å. In the third Zn site, Zn is bonded in a 10-coordinate geometry to five La and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.55–2.85 Å. In the fourth Zn site, Zn is bonded in a 10-coordinate geometry to five La and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–2.86 Å. In the fifth Zn site, Zn is bonded in a 10-coordinate geometry to four La and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–2.96 Å. In the sixth Zn site, Zn is bonded in a 10-coordinate geometry to four La and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.58–2.97 Å. In the seventh Zn site, Zn is bonded in a 10-coordinate geometry to four La and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–2.96 Å. In the eighth Zn site, Zn is bonded in a 10-coordinate geometry to four La and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–2.97 Å. In the ninth Zn site, Zn is bonded in a 10-coordinate geometry to five La and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.87 Å. In the tenth Zn site, Zn is bonded in a 10-coordinate geometry to five La and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.87 Å. In the eleventh Zn site, Zn is bonded in a 10-coordinate geometry to five La and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.85 Å. In the twelfth Zn site, Zn is bonded in a 10-coordinate geometry to five La and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.59–2.84 Å. In the thirteenth Zn site, Zn is bonded in a 10-coordinate geometry to four La and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.61–2.90 Å. In the fourteenth Zn site, Zn is bonded in a 10-coordinate geometry to four La and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.61–2.90 Å. In the fifteenth Zn site, Zn is bonded in a 10-coordinate geometry to four La and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.61–2.90 Å. In the sixteenth Zn site, Zn is bonded in a 10-coordinate geometry to four La and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.61–2.90 Å. In the seventeenth Zn site, Zn is bonded in a 1-coordinate geometry to five La, four Zn, and one Si atom. The Zn–Zn bond length is 2.64 Å. The Zn–Si bond length is 2.58 Å. In the eighteenth Zn site, Zn is bonded in a 10-coordinate geometry to five La and five Zn atoms. There are one shorter (2.60 Å) and one longer (2.63 Å) Zn–Zn bond lengths. In the nineteenth Zn site, Zn is bonded in a 10-coordinate geometry to five La and five Zn atoms. There are one shorter (2.61 Å) and one longer (2.63 Å) Zn–Zn bond lengths. In the twentieth Zn site, Zn is bonded in a 10-coordinate geometry to five La and five Zn atoms. There are one shorter (2.60 Å) and one longer (2.63 Å) Zn–Zn bond lengths. In the twenty-first Zn site, Zn is bonded in a 10-coordinate geometry to four La and six Zn atoms. Both Zn–Zn bond lengths are 2.99 Å. In the twenty-second Zn site, Zn is bonded in a 10-coordinate geometry to four La and six Zn atoms. Both Zn–Zn bond lengths are 3.00 Å. In the twenty-third Zn site, Zn is bonded in a 10-coordinate geometry to four La and six Zn atoms. Both Zn–Zn bond lengths are 2.98 Å. In the twenty-fourth Zn site, Zn is bonded in a 10-coordinate geometry to four La and six Zn atoms. Both Zn–Zn bond lengths are 3.01 Å. In the twenty-fifth Zn site, Zn is bonded to five La and seven Zn atoms to form a mixture of distorted edge, face, and corner-sharing ZnLa5Zn7 cuboctahedra. There are one shorter (2.56 Å) and one longer (2.65 Å) Zn–Zn bond lengths. In the twenty-sixth Zn site, Zn is bonded to five La and seven Zn atoms to form a mixture of distorted edge, face, and corner-sharing ZnLa5Zn7 cuboctahedra. There are one shorter (2.56 Å) and one longer (2.65 Å) Zn–Zn bond lengths. In the twenty-seventh Zn site, Zn is bonded in a distorted single-bond geometry to five La, six Zn, and one Si atom. The Zn–Zn bond length is 2.65 Å. The Zn–Si bond length is 2.54 Å. In the twenty-eighth Zn site, Zn is bonded to five La and seven Zn atoms to form distorted ZnLa5Zn7 cuboctahedra that share corners with six ZnLa4Zn8 cuboctahedra, an edgeedge with one ZnLa4Zn8 cuboctahedra, and faces with two equivalent ZnLa5Zn7 cuboctahedra. There are one shorter (2.53 Å) and one longer (2.65 Å) Zn–Zn bond lengths. In the twenty-ninth Zn site, Zn is bonded to four La and eight Zn atoms to form distorted ZnLa4Zn8 cuboctahedra that share corners with five ZnLa5Zn7 cuboctahedra, an edgeedge with one ZnLa5Zn7 cuboctahedra, and faces with five ZnLa4Zn8 cuboctahedra. There are two shorter (2.89 Å) and two longer (2.91 Å) Zn–Zn bond lengths. In the thirtieth Zn site, Zn is bonded to four La and eight Zn atoms to form distorted ZnLa4Zn8 cuboctahedra that share corners with five ZnLa5Zn7 cuboctahedra, an edgeedge with one ZnLa5Zn7 cuboctahedra, and faces with five ZnLa4Zn8 cuboctahedra. There are two shorter (2.89 Å) and two longer (2.91 Å) Zn–Zn bond lengths. In the thirty-first Zn site, Zn is bonded to four La and eight Zn atoms to form distorted ZnLa4Zn8 cuboctahedra that share corners with four ZnLa5Zn7 cuboctahedra and faces with five ZnLa4Zn8 cuboctahedra. There are two shorter (2.89 Å) and two longer (2.90 Å) Zn–Zn bond lengths. In the thirty-second Zn site, Zn is bonded to four La and eight Zn atoms to form distorted ZnLa4Zn8 cuboctahedra that share corners with six ZnLa5Zn7 cuboctahedra, an edgeedge with one ZnLa5Zn7 cuboctahedra, and faces with five ZnLa4Zn8 cuboctahedra. There are two shorter (2.89 Å) and two longer (2.92 Å) Zn–Zn bond lengths. In the thirty-third Zn site, Zn is bonded in a 1-coordinate geometry to five La, four Zn, and one Si atom. The Zn–Si bond length is 2.56 Å. In the thirty-fourth Zn site, Zn is bonded in a 10-coordinate geometry to five La and five Zn atoms. The Zn–Zn bond length is 2.56 Å. In the thirty-fifth Zn site, Zn is bonded in a 10-coordinate geometry to five La and five Zn atoms. The Zn–Zn bond length is 2.57 Å. In the thirty-sixth Zn site, Zn is bonded in a 10-coordinate geometry to five La and five Zn atoms. The Zn–Zn bond length is 2.58 Å. In the thirty-seventh Zn site, Zn is bonded in a 10-coordinate geometry to four La and six Zn atoms. The Zn–Zn bond length is 2.71 Å. In the thirty-eighth Zn site, Zn is bonded in a 10-coordinate geometry to four La and six Zn atoms. The Zn–Zn bond length is 2.71 Å. In the thirty-ninth Zn site, Zn is bonded in a 10-coordinate geometry to four La and six Zn atoms. The Zn–Zn bond length is 2.72 Å. In the fortieth Zn site, Zn is bonded in a 10-coordinate geometry to four La and six Zn atoms. The Zn–Zn bond length is 2.72 Å. In the forty-first Zn site, Zn is bonded to four La and eight Zn atoms to form ZnLa4Zn8 cuboctahedra that share corners with four ZnLa5Zn7 cuboctahedra and faces with six ZnLa4Zn8 cuboctahedra. In the forty-second Zn site, Zn is bonded to four La and eight Zn atoms to form ZnLa4Zn8 cuboctahedra that share corners with two equivalent ZnLa5Zn7 cuboctahedra and faces with six ZnLa4Zn8 cuboctahedra. In the forty-third Zn site, Zn is bonded in a 9-coordinate geometry to six La and three Zn atoms. In the forty-fourth Zn site, Zn is bonded in a 9-coordinate geometry to six La and three Zn atoms. In the forty-fifth Zn site, Zn is bonded in a 9-coordinate geometry to six La and three Zn atoms. Si is bonded in a 3-coordinate geometry to six La and three Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd14Zn43Sn3 by Materials Project

Nd14Zn43Sn3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are fourteen inequivalent Nd sites. In the first Nd site, Nd is bonded in a 11-coordinate geometry to fourteen Zn atoms. There are a spread of Nd–Zn bond distances ranging from 3.14–3.41 Å. In the second Nd site, Nd is bonded in a 11-coordinate geometry to twelve Zn and two equivalent Sn atoms. There are a spread of Nd–Zn bond distances ranging from 3.13–3.42 Å. Both Nd–Sn bond lengths are 3.31 Å. In the third Nd site, Nd is bonded in a 11-coordinate geometry to twelve Zn and two equivalent Sn atoms. There are a spread of Nd–Zn bond distances ranging from 3.13–3.44 Å. Both Nd–Sn bond lengths are 3.31 Å. In the fourth Nd site, Nd is bonded in a 11-coordinate geometry to twelve Zn and two equivalent Sn atoms. There are a spread of Nd–Zn bond distances ranging from 3.12–3.41 Å. Both Nd–Sn bond lengths are 3.31 Å. In the fifth Nd site, Nd is bonded in a 5-coordinate geometry to thirteen Zn and two equivalent Sn atoms. There are a spread of Nd–Zn bond distances ranging from 3.10–3.59 Å. Both Nd–Sn bond lengths are 3.29 Å. In the sixth Nd site, Nd is bonded in a 5-coordinate geometry to thirteen Zn and two equivalent Sn atoms. There are a spread of Nd–Zn bond distances ranging from 3.09–3.59 Å. Both Nd–Sn bond lengths are 3.28 Å. In the seventh Nd site, Nd is bonded in a 5-coordinate geometry to fifteen Zn atoms. There are a spread of Nd–Zn bond distances ranging from 3.09–3.61 Å. In the eighth Nd site, Nd is bonded in a 5-coordinate geometry to thirteen Zn and two equivalent Sn atoms. There are a spread of Nd–Zn bond distances ranging from 3.10–3.60 Å. Both Nd–Sn bond lengths are 3.29 Å. In the ninth Nd site, Nd is bonded in a 11-coordinate geometry to seventeen Zn atoms. There are a spread of Nd–Zn bond distances ranging from 3.11–3.45 Å. In the tenth Nd site, Nd is bonded in a 12-coordinate geometry to seventeen Zn atoms. There are a spread of Nd–Zn bond distances ranging from 3.12–3.45 Å. In the eleventh Nd site, Nd is bonded in a 4-coordinate geometry to seventeen Zn atoms. There are a spread of Nd–Zn bond distances ranging from 3.11–3.47 Å. In the twelfth Nd site, Nd is bonded in a 12-coordinate geometry to seventeen Zn atoms. There are a spread of Nd–Zn bond distances ranging from 3.10–3.45 Å. In the thirteenth Nd site, Nd is bonded in a 6-coordinate geometry to twelve Zn and two equivalent Sn atoms. There are a spread of Nd–Zn bond distances ranging from 3.11–3.61 Å. Both Nd–Sn bond lengths are 3.34 Å. In the fourteenth Nd site, Nd is bonded in a 6-coordinate geometry to ten Zn and four Sn atoms. There are a spread of Nd–Zn bond distances ranging from 3.11–3.61 Å. There are two shorter (3.33 Å) and two longer (3.35 Å) Nd–Sn bond lengths. There are forty-three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to five Nd and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.53–2.81 Å. In the second Zn site, Zn is bonded in a 10-coordinate geometry to five Nd and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.53–2.78 Å. In the third Zn site, Zn is bonded in a 10-coordinate geometry to five Nd and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.53–2.77 Å. In the fourth Zn site, Zn is bonded in a 10-coordinate geometry to five Nd and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.53–2.77 Å. In the fifth Zn site, Zn is bonded in a distorted single-bond geometry to five Nd, six Zn, and one Sn atom. There are a spread of Zn–Zn bond distances ranging from 2.58–2.90 Å. The Zn–Sn bond length is 2.65 Å. In the sixth Zn site, Zn is bonded in a distorted single-bond geometry to five Nd, six Zn, and one Sn atom. There are a spread of Zn–Zn bond distances ranging from 2.58–2.90 Å. The Zn–Sn bond length is 2.65 Å. In the seventh Zn site, Zn is bonded to five Nd and seven Zn atoms to form distorted ZnNd5Zn7 cuboctahedra that share corners with six ZnNd4Zn8 cuboctahedra, an edgeedge with one ZnNd4Zn8 cuboctahedra, and faces with two equivalent ZnNd5Zn7 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.55–2.97 Å. In the eighth Zn site, Zn is bonded in a 1-coordinate geometry to five Nd, six Zn, and one Sn atom. There are a spread of Zn–Zn bond distances ranging from 2.59–2.90 Å. The Zn–Sn bond length is 2.66 Å. In the ninth Zn site, Zn is bonded in a 10-coordinate geometry to five Nd and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.59–2.79 Å. In the tenth Zn site, Zn is bonded in a 1-coordinate geometry to five Nd, four Zn, and one Sn atom. There are a spread of Zn–Zn bond distances ranging from 2.55–2.76 Å. The Zn–Sn bond length is 2.71 Å. In the eleventh Zn site, Zn is bonded in a 1-coordinate geometry to five Nd, four Zn, and one Sn atom. There are a spread of Zn–Zn bond distances ranging from 2.55–2.77 Å. The Zn–Sn bond length is 2.70 Å. In the twelfth Zn site, Zn is bonded in a 1-coordinate geometry to five Nd, four Zn, and one Sn atom. There are a spread of Zn–Zn bond distances ranging from 2.55–2.76 Å. The Zn–Sn bond length is 2.71 Å. In the thirteenth Zn site, Zn is bonded in a 10-coordinate geometry to five Nd and five Zn atoms. Both Zn–Zn bond lengths are 2.57 Å. In the fourteenth Zn site, Zn is bonded in a 10-coordinate geometry to five Nd and five Zn atoms. Both Zn–Zn bond lengths are 2.56 Å. In the fifteenth Zn site, Zn is bonded in a 10-coordinate geometry to five Nd and five Zn atoms. Both Zn–Zn bond lengths are 2.56 Å. In the sixteenth Zn site, Zn is bonded in a 10-coordinate geometry to five Nd and five Zn atoms. Both Zn–Zn bond lengths are 2.57 Å. In the seventeenth Zn site, Zn is bonded in a 10-coordinate geometry to five Nd and five Zn atoms. There are two shorter (2.57 Å) and one longer (2.58 Å) Zn–Zn bond lengths. In the eighteenth Zn site, Zn is bonded in a 1-coordinate geometry to five Nd, four Zn, and one Sn atom. Both Zn–Zn bond lengths are 2.53 Å. The Zn–Sn bond length is 2.69 Å. In the nineteenth Zn site, Zn is bonded in a 1-coordinate geometry to five Nd, four Zn, and one Sn atom. Both Zn–Zn bond lengths are 2.53 Å. The Zn–Sn bond length is 2.69 Å. In the twentieth Zn site, Zn is bonded in a 1-coordinate geometry to five Nd, four Zn, and one Sn atom. Both Zn–Zn bond lengths are 2.54 Å. The Zn–Sn bond length is 2.69 Å. In the twenty-first Zn site, Zn is bonded in a 10-coordinate geometry to four Nd and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.68–2.87 Å. In the twenty-second Zn site, Zn is bonded in a 10-coordinate geometry to four Nd and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.69–2.88 Å. In the twenty-third Zn site, Zn is bonded in a 10-coordinate geometry to four Nd and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.68–2.88 Å. In the twenty-fourth Zn site, Zn is bonded in a 10-coordinate geometry to four Nd and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.69–2.88 Å. In the twenty-fifth Zn site, Zn is bonded in a 10-coordinate geometry to four Nd and six Zn atoms. The Zn–Zn bond length is 2.55 Å. In the twenty-sixth Zn site, Zn is bonded in a 10-coordinate geometry to four Nd and six Zn atoms. The Zn–Zn bond length is 2.55 Å. In the twenty-seventh Zn site, Zn is bonded in a 10-coordinate geometry to four Nd and six Zn atoms. The Zn–Zn bond length is 2.54 Å. In the twenty-eighth Zn site, Zn is bonded in a 10-coordinate geometry to four Nd and six Zn atoms. The Zn–Zn bond length is 2.56 Å. In the twenty-ninth Zn site, Zn is bonded to four Nd and eight Zn atoms to form a mixture of distorted corner and face-sharing ZnNd4Zn8 cuboctahedra. There are two shorter (2.86 Å) and two longer (2.87 Å) Zn–Zn bond lengths. In the thirtieth Zn site, Zn is bonded to four Nd and eight Zn atoms to form a mixture of distorted corner and face-sharing ZnNd4Zn8 cuboctahedra. There are two shorter (2.86 Å) and two longer (2.87 Å) Zn–Zn bond lengths. In the thirty-first Zn site, Zn is bonded to four Nd and eight Zn atoms to form distorted ZnNd4Zn8 cuboctahedra that share corners with four ZnNd4Zn8 cuboctahedra, an edgeedge with one ZnNd5Zn7 cuboctahedra, and faces with five ZnNd4Zn8 cuboctahedra. There are two shorter (2.86 Å) and two longer (2.88 Å) Zn–Zn bond lengths. In the thirty-second Zn site, Zn is bonded to four Nd and eight Zn atoms to form a mixture of distorted corner and face-sharing ZnNd4Zn8 cuboctahedra. There are two shorter (2.86 Å) and two longer (2.87 Å) Zn–Zn bond lengths. In the thirty-third Zn site, Zn is bonded in a 10-coordinate geometry to four Nd and six Zn atoms. There are one shorter (2.69 Å) and one longer (2.79 Å) Zn–Zn bond lengths. In the thirty-fourth Zn site, Zn is bonded in a 10-coordinate geometry to four Nd and six Zn atoms. There are one shorter (2.69 Å) and one longer (2.78 Å) Zn–Zn bond lengths. In the thirty-fifth Zn site, Zn is bonded in a 10-coordinate geometry to four Nd and six Zn atoms. There are one shorter (2.70 Å) and one longer (2.78 Å) Zn–Zn bond lengths. In the thirty-sixth Zn site, Zn is bonded in a 10-coordinate geometry to four Nd and six Zn atoms. There are one shorter (2.69 Å) and one longer (2.77 Å) Zn–Zn bond lengths. In the thirty-seventh Zn site, Zn is bonded to four Nd and eight Zn atoms to form face-sharing ZnNd4Zn8 cuboctahedra. In the thirty-eighth Zn site, Zn is bonded to four Nd and eight Zn atoms to form ZnNd4Zn8 cuboctahedra that share corners with two equivalent ZnNd5Zn7 cuboctahedra and faces with six ZnNd4Zn8 cuboctahedra. In the thirty-ninth Zn site, Zn is bonded in a 10-coordinate geometry to four Nd and six Zn atoms. In the fortieth Zn site, Zn is bonded in a 10-coordinate geometry to four Nd and six Zn atoms. In the forty-first Zn site, Zn is bonded in a 10-coordinate geometry to four Nd and six Zn atoms. In the forty-second Zn site, Zn is bonded in a 10-coordinate geometry to four Nd and six Zn atoms. In the forty-third Zn site, Zn is bonded in a 9-coordinate geometry to six Nd and three Zn atoms. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six Nd and three Zn atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Nd and three Zn atoms. In the third Sn site, Sn is bonded in a 9-coordinate geometry to six Nd and three Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn35Cu17 by Materials Project

Cu17Zn35 is gamma-brass-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seventeen inequivalent Cu sites. In the first Cu site, Cu is bonded in a 4-coordinate geometry to three Cu and ten Zn atoms. There are a spread of Cu–Cu bond distances ranging from 2.55–2.73 Å. There are a spread of Cu–Zn bond distances ranging from 2.54–2.85 Å. In the second Cu site, Cu is bonded in a 4-coordinate geometry to three Cu and ten Zn atoms. There are a spread of Cu–Cu bond distances ranging from 2.55–2.73 Å. There are a spread of Cu–Zn bond distances ranging from 2.53–2.86 Å. In the third Cu site, Cu is bonded in a 4-coordinate geometry to three Cu and ten Zn atoms. There are a spread of Cu–Cu bond distances ranging from 2.54–2.73 Å. There are a spread of Cu–Zn bond distances ranging from 2.53–2.86 Å. In the fourth Cu site, Cu is bonded in a 5-coordinate geometry to two Cu and eleven Zn atoms. There are one shorter (2.71 Å) and one longer (2.72 Å) Cu–Cu bond lengths. There are a spread of Cu–Zn bond distances ranging from 2.52–2.89 Å. In the fifth Cu site, Cu is bonded in a 5-coordinate geometry to two Cu and eleven Zn atoms. Both Cu–Cu bond lengths are 2.72 Å. There are a spread of Cu–Zn bond distances ranging from 2.52–2.88 Å. In the sixth Cu site, Cu is bonded in a 5-coordinate geometry to two Cu and eleven Zn atoms. Both Cu–Cu bond lengths are 2.72 Å. There are a spread of Cu–Zn bond distances ranging from 2.53–2.87 Å. In the seventh Cu site, Cu is bonded in a 4-coordinate geometry to three Cu and ten Zn atoms. There are one shorter (2.72 Å) and one longer (2.73 Å) Cu–Cu bond lengths. There are a spread of Cu–Zn bond distances ranging from 2.53–2.86 Å. In the eighth Cu site, Cu is bonded in a 4-coordinate geometry to three Cu and ten Zn atoms. There are one shorter (2.72 Å) and one longer (2.73 Å) Cu–Cu bond lengths. There are a spread of Cu–Zn bond distances ranging from 2.52–2.85 Å. In the ninth Cu site, Cu is bonded in a 4-coordinate geometry to three Cu and ten Zn atoms. Both Cu–Cu bond lengths are 2.72 Å. There are a spread of Cu–Zn bond distances ranging from 2.53–2.85 Å. In the tenth Cu site, Cu is bonded in a 12-coordinate geometry to one Cu and eleven Zn atoms. There are a spread of Cu–Zn bond distances ranging from 2.54–2.74 Å. In the eleventh Cu site, Cu is bonded in a 12-coordinate geometry to two Cu and ten Zn atoms. There are a spread of Cu–Zn bond distances ranging from 2.53–2.72 Å. In the twelfth Cu site, Cu is bonded in a 12-coordinate geometry to two Cu and ten Zn atoms. There are a spread of Cu–Zn bond distances ranging from 2.53–2.72 Å. In the thirteenth Cu site, Cu is bonded in a 12-coordinate geometry to two Cu and ten Zn atoms. There are a spread of Cu–Zn bond distances ranging from 2.53–2.72 Å. In the fourteenth Cu site, Cu is bonded in a 9-coordinate geometry to three Cu and nine Zn atoms. There are a spread of Cu–Zn bond distances ranging from 2.55–2.62 Å. In the fifteenth Cu site, Cu is bonded in a 12-coordinate geometry to two Cu and ten Zn atoms. There are a spread of Cu–Zn bond distances ranging from 2.53–2.72 Å. In the sixteenth Cu site, Cu is bonded in a 9-coordinate geometry to three Cu and nine Zn atoms. There are a spread of Cu–Zn bond distances ranging from 2.55–2.62 Å. In the seventeenth Cu site, Cu is bonded in a 12-coordinate geometry to three Cu and nine Zn atoms. There are a spread of Cu–Zn bond distances ranging from 2.55–2.63 Å. There are thirty-five inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to six Cu and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.71 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to six Cu and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.71 Å. In the third Zn site, Zn is bonded in a 12-coordinate geometry to six Cu and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.71 Å. In the fourth Zn site, Zn is bonded in a 12-coordinate geometry to five Cu and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–2.75 Å. In the fifth Zn site, Zn is bonded in a 12-coordinate geometry to five Cu and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.77 Å. In the sixth Zn site, Zn is bonded in a 12-coordinate geometry to five Cu and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.61–2.76 Å. In the seventh Zn site, Zn is bonded in a 12-coordinate geometry to five Cu and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.67 Å. In the eighth Zn site, Zn is bonded in a 12-coordinate geometry to four Cu and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.62–2.70 Å. In the ninth Zn site, Zn is bonded in a 11-coordinate geometry to five Cu and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–2.68 Å. In the tenth Zn site, Zn is bonded in a 11-coordinate geometry to five Cu and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–2.68 Å. In the eleventh Zn site, Zn is bonded in a 11-coordinate geometry to six Cu and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–2.65 Å. In the twelfth Zn site, Zn is bonded in a 11-coordinate geometry to six Cu and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.62–2.65 Å. In the thirteenth Zn site, Zn is bonded in a 11-coordinate geometry to six Cu and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–2.65 Å. In the fourteenth Zn site, Zn is bonded in a 11-coordinate geometry to five Cu and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–2.68 Å. In the fifteenth Zn site, Zn is bonded in a 11-coordinate geometry to five Cu and six Zn atoms. There are one shorter (2.57 Å) and two longer (2.68 Å) Zn–Zn bond lengths. In the sixteenth Zn site, Zn is bonded in a 2-coordinate geometry to four Cu and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.56–2.84 Å. In the seventeenth Zn site, Zn is bonded in a 11-coordinate geometry to six Cu and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.62–2.65 Å. In the eighteenth Zn site, Zn is bonded in a 11-coordinate geometry to five Cu and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–2.85 Å. In the nineteenth Zn site, Zn is bonded in a 11-coordinate geometry to six Cu and five Zn atoms. There are two shorter (2.63 Å) and one longer (2.64 Å) Zn–Zn bond lengths. In the twentieth Zn site, Zn is bonded in a 11-coordinate geometry to five Cu and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–2.88 Å. In the twenty-first Zn site, Zn is bonded in a 11-coordinate geometry to five Cu and six Zn atoms. There are two shorter (2.67 Å) and one longer (2.86 Å) Zn–Zn bond lengths. In the twenty-second Zn site, Zn is bonded in a 11-coordinate geometry to five Cu and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.65–2.87 Å. In the twenty-third Zn site, Zn is bonded in a 11-coordinate geometry to five Cu and six Zn atoms. There are one shorter (2.67 Å) and one longer (2.86 Å) Zn–Zn bond lengths. In the twenty-fourth Zn site, Zn is bonded in a 11-coordinate geometry to five Cu and six Zn atoms. There are one shorter (2.65 Å) and one longer (2.86 Å) Zn–Zn bond lengths. In the twenty-fifth Zn site, Zn is bonded in a 11-coordinate geometry to five Cu and six Zn atoms. There are one shorter (2.67 Å) and one longer (2.86 Å) Zn–Zn bond lengths. In the twenty-sixth Zn site, Zn is bonded in a 2-coordinate geometry to four Cu and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–2.83 Å. In the twenty-seventh Zn site, Zn is bonded in a 11-coordinate geometry to five Cu and six Zn atoms. The Zn–Zn bond length is 2.87 Å. In the twenty-eighth Zn site, Zn is bonded in a 11-coordinate geometry to four Cu and seven Zn atoms. There are one shorter (2.85 Å) and one longer (2.86 Å) Zn–Zn bond lengths. In the twenty-ninth Zn site, Zn is bonded in a 11-coordinate geometry to five Cu and six Zn atoms. The Zn–Zn bond length is 2.85 Å. In the thirtieth Zn site, Zn is bonded in a 11-coordinate geometry to four Cu and seven Zn atoms. Both Zn–Zn bond lengths are 2.85 Å. In the thirty-first Zn site, Zn is bonded in a 11-coordinate geometry to five Cu and six Zn atoms. The Zn–Zn bond length is 2.86 Å. In the thirty-second Zn site, Zn is bonded in a 11-coordinate geometry to four Cu and seven Zn atoms. There are one shorter (2.84 Å) and one longer (2.85 Å) Zn–Zn bond lengths. In the thirty-third Zn site, Zn is bonded in a 1-coordinate geometry to three Cu and ten Zn atoms. In the thirty-fourth Zn site, Zn is bonded in a 1-coordinate geometry to three Cu and ten Zn atoms. In the thirty-fifth Zn site, Zn is bonded in a 1-coordinate geometry to three Cu and ten Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn7Tc by Materials Project

TcZn7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tc is bonded to twelve Zn atoms to form TcZn12 cuboctahedra that share corners with twelve equivalent TcZn12 cuboctahedra, edges with twenty-four ZnZn10Tc2 cuboctahedra, and faces with eighteen ZnZn10Tc2 cuboctahedra. All Tc–Zn bond lengths are 2.74 Å. There are twenty-five inequivalent Zn sites. In the first Zn site, Zn is bonded to two equivalent Tc and ten Zn atoms to form ZnZn10Tc2 cuboctahedra that share corners with twelve ZnZn10Tc2 cuboctahedra, edges with four equivalent TcZn12 cuboctahedra, edges with twenty ZnZn10Tc2 cuboctahedra, faces with two equivalent TcZn12 cuboctahedra, and faces with sixteen ZnZn10Tc2 cuboctahedra. All Zn–Zn bond lengths are 2.74 Å. In the second Zn site, Zn is bonded to two equivalent Tc and ten Zn atoms to form ZnZn10Tc2 cuboctahedra that share corners with twelve ZnZn10Tc2 cuboctahedra, edges with four equivalent TcZn12 cuboctahedra, edges with twenty ZnZn10Tc2 cuboctahedra, faces with two equivalent TcZn12 cuboctahedra, and faces with sixteen ZnZn10Tc2 cuboctahedra. All Zn–Zn bond lengths are 2.74 Å. In the third Zn site, Zn is bonded to two equivalent Tc and ten Zn atoms to form ZnZn10Tc2 cuboctahedra that share corners with twelve ZnZn10Tc2 cuboctahedra, edges with four equivalent TcZn12 cuboctahedra, edges with twenty ZnZn10Tc2 cuboctahedra, faces with two equivalent TcZn12 cuboctahedra, and faces with sixteen ZnZn10Tc2 cuboctahedra. All Zn–Zn bond lengths are 2.74 Å. In the fourth Zn site, Zn is bonded to two equivalent Tc and ten Zn atoms to form ZnZn10Tc2 cuboctahedra that share corners with twelve ZnZn10Tc2 cuboctahedra, edges with four equivalent TcZn12 cuboctahedra, edges with twenty ZnZn12 cuboctahedra, faces with two equivalent TcZn12 cuboctahedra, and faces with sixteen ZnZn10Tc2 cuboctahedra. All Zn–Zn bond lengths are 2.74 Å. In the fifth Zn site, Zn is bonded to two equivalent Tc and ten Zn atoms to form ZnZn10Tc2 cuboctahedra that share corners with twelve ZnZn10Tc2 cuboctahedra, edges with four equivalent TcZn12 cuboctahedra, edges with twenty ZnZn10Tc2 cuboctahedra, faces with two equivalent TcZn12 cuboctahedra, and faces with sixteen ZnZn10Tc2 cuboctahedra. All Zn–Zn bond lengths are 2.74 Å. In the sixth Zn site, Zn is bonded to two equivalent Tc and ten Zn atoms to form ZnZn10Tc2 cuboctahedra that share corners with twelve ZnZn10Tc2 cuboctahedra, edges with four equivalent TcZn12 cuboctahedra, edges with twenty ZnZn10Tc2 cuboctahedra, faces with two equivalent TcZn12 cuboctahedra, and faces with sixteen ZnZn10Tc2 cuboctahedra. All Zn–Zn bond lengths are 2.74 Å. In the seventh Zn site, Zn is bonded to twelve Zn atoms to form ZnZn12 cuboctahedra that share corners with twelve equivalent ZnZn12 cuboctahedra, edges with twenty-four ZnZn10Tc2 cuboctahedra, faces with six equivalent TcZn12 cuboctahedra, and faces with twelve ZnZn10Tc2 cuboctahedra. All Zn–Zn bond lengths are 2.74 Å. In the eighth Zn site, Zn is bonded to two equivalent Tc and ten Zn atoms to form ZnZn10Tc2 cuboctahedra that share corners with twelve ZnZn10Tc2 cuboctahedra, edges with four equivalent TcZn12 cuboctahedra, edges with twenty ZnZn10Tc2 cuboctahedra, faces with two equivalent TcZn12 cuboctahedra, and faces with sixteen ZnZn10Tc2 cuboctahedra. All Zn–Zn bond lengths are 2.74 Å. In the ninth Zn site, Zn is bonded to two equivalent Tc and ten Zn atoms to form ZnZn10Tc2 cuboctahedra that share corners with twelve ZnZn10Tc2 cuboctahedra, edges with four equivalent TcZn12 cuboctahedra, edges with twenty ZnZn10Tc2 cuboctahedra, faces with two equivalent TcZn12 cuboctahedra, and faces with sixteen ZnZn10Tc2 cuboctahedra. All Zn–Zn bond lengths are 2.74 Å. In the tenth Zn site, Zn is bonded to two equivalent Tc and ten Zn atoms to form ZnZn10Tc2 cuboctahedra that share corners with twelve ZnZn10Tc2 cuboctahedra, edges with four equivalent TcZn12 cuboctahedra, edges with twenty ZnZn12 cuboctahedra, faces with two equivalent TcZn12 cuboctahedra, and faces with sixteen ZnZn10Tc2 cuboctahedra. Both Zn–Tc bond lengths are 2.74 Å. All Zn–Zn bond lengths are 2.74 Å. In the eleventh Zn site, Zn is bonded to two equivalent Tc and ten Zn atoms to form ZnZn10Tc2 cuboctahedra that share corners with twelve ZnZn10Tc2 cuboctahedra, edges with four equivalent TcZn12 cuboctahedra, edges with twenty ZnZn10Tc2 cuboctahedra, faces with two equivalent TcZn12 cuboctahedra, and faces with sixteen ZnZn10Tc2 cuboctahedra. Both Zn–Tc bond lengths are 2.74 Å. All Zn–Zn bond lengths are 2.74 Å. In the twelfth Zn site, Zn is bonded to two equivalent Tc and ten Zn atoms to form ZnZn10Tc2 cuboctahedra that share corners with twelve ZnZn10Tc2 cuboctahedra, edges with four equivalent TcZn12 cuboctahedra, edges with twenty ZnZn10Tc2 cuboctahedra, faces with two equivalent TcZn12 cuboctahedra, and faces with sixteen ZnZn10Tc2 cuboctahedra. Both Zn–Tc bond lengths are 2.74 Å. Both Zn–Zn bond lengths are 2.74 Å. In the thirteenth Zn site, Zn is bonded to two equivalent Tc and ten Zn atoms to form ZnZn10Tc2 cuboctahedra that share corners with twelve ZnZn10Tc2 cuboctahedra, edges with four equivalent TcZn12 cuboctahedra, edges with twenty ZnZn10Tc2 cuboctahedra, faces with two equivalent TcZn12 cuboctahedra, and faces with sixteen ZnZn10Tc2 cuboctahedra. Both Zn–Tc bond lengths are 2.74 Å. Both Zn–Zn bond lengths are 2.74 Å. In the fourteenth Zn site, Zn is bonded to two equivalent Tc and ten Zn atoms to form ZnZn10Tc2 cuboctahedra that share corners with twelve ZnZn10Tc2 cuboctahedra, edges with four equivalent TcZn12 cuboctahedra, edges with twenty ZnZn10Tc2 cuboctahedra, faces with two equivalent TcZn12 cuboctahedra, and faces with sixteen ZnZn10Tc2 cuboctahedra. Both Zn–Tc bond lengths are 2.74 Å. All Zn–Zn bond lengths are 2.74 Å. In the fifteenth Zn site, Zn is bonded to two equivalent Tc and ten Zn atoms to form ZnZn10Tc2 cuboctahedra that share corners with twelve ZnZn10Tc2 cuboctahedra, edges with four equivalent TcZn12 cuboctahedra, edges with twenty ZnZn10Tc2 cuboctahedra, faces with two equivalent TcZn12 cuboctahedra, and faces with sixteen ZnZn10Tc2 cuboctahedra. Both Zn–Tc bond lengths are 2.74 Å. All Zn–Zn bond lengths are 2.74 Å. In the sixteenth Zn site, Zn is bonded to two equivalent Tc and ten Zn atoms to form ZnZn10Tc2 cuboctahedra that share corners with twelve ZnZn10Tc2 cuboctahedra, edges with four equivalent TcZn12 cuboctahedra, edges with twenty ZnZn10Tc2 cuboctahedra, faces with two equivalent TcZn12 cuboctahedra, and faces with sixteen ZnZn10Tc2 cuboctahedra. All Zn–Zn bond lengths are 2.74 Å. In the seventeenth Zn site, Zn is bonded to two equivalent Tc and ten Zn atoms to form ZnZn10Tc2 cuboctahedra that share corners with twelve ZnZn10Tc2 cuboctahedra, edges with four equivalent TcZn12 cuboctahedra, edges with twenty ZnZn10Tc2 cuboctahedra, faces with two equivalent TcZn12 cuboctahedra, and faces with sixteen ZnZn10Tc2 cuboctahedra. All Zn–Zn bond lengths are 2.74 Å. In the eighteenth Zn site, Zn is bonded to two equivalent Tc and ten Zn atoms to form ZnZn10Tc2 cuboctahedra that share corners with twelve ZnZn10Tc2 cuboctahedra, edges with four equivalent TcZn12 cuboctahedra, edges with twenty ZnZn10Tc2 cuboctahedra, faces with two equivalent TcZn12 cuboctahedra, and faces with sixteen ZnZn10Tc2 cuboctahedra. Both Zn–Tc bond lengths are 2.74 Å. All Zn–Zn bond lengths are 2.74 Å. In the nineteenth Zn site, Zn is bonded to two equivalent Tc and ten Zn atoms to form ZnZn10Tc2 cuboctahedra that share corners with twelve ZnZn10Tc2 cuboctahedra, edges with four equivalent TcZn12 cuboctahedra, edges with twenty ZnZn10Tc2 cuboctahedra, faces with two equivalent TcZn12 cuboctahedra, and faces with sixteen ZnZn10Tc2 cuboctahedra. Both Zn–Tc bond lengths are 2.74 Å. All Zn–Zn bond lengths are 2.74 Å. In the twentieth Zn site, Zn is bonded to two equivalent Tc and ten Zn atoms to form ZnZn10Tc2 cuboctahedra that share corners with twelve ZnZn10Tc2 cuboctahedra, edges with four equivalent TcZn12 cuboctahedra, edges with twenty ZnZn10Tc2 cuboctahedra, faces with two equivalent TcZn12 cuboctahedra, and faces with sixteen ZnZn10Tc2 cuboctahedra. Both Zn–Tc bond lengths are 2.74 Å. All Zn–Zn bond lengths are 2.74 Å. In the twenty-first Zn site, Zn is bonded to two equivalent Tc and ten Zn atoms to form ZnZn10Tc2 cuboctahedra that share corners with twelve ZnZn10Tc2 cuboctahedra, edges with four equivalent TcZn12 cuboctahedra, edges with twenty ZnZn10Tc2 cuboctahedra, faces with two equivalent TcZn12 cuboctahedra, and faces with sixteen ZnZn10Tc2 cuboctahedra. Both Zn–Tc bond lengths are 2.74 Å. All Zn–Zn bond lengths are 2.74 Å. In the twenty-second Zn site, Zn is bonded to two equivalent Tc and ten Zn atoms to form ZnZn10Tc2 cuboctahedra that share corners with twelve ZnZn10Tc2 cuboctahedra, edges with four equivalent TcZn12 cuboctahedra, edges with twenty ZnZn10Tc2 cuboctahedra, faces with two equivalent TcZn12 cuboctahedra, and faces with sixteen ZnZn12 cuboctahedra. Both Zn–Tc bond lengths are 2.74 Å. All Zn–Zn bond lengths are 2.74 Å. In the twenty-third Zn site, Zn is bonded to two equivalent Tc and ten Zn atoms to form ZnZn10Tc2 cuboctahedra that share corners with twelve ZnZn10Tc2 cuboctahedra, edges with four equivalent TcZn12 cuboctahedra, edges with twenty ZnZn10Tc2 cuboctahedra, faces with two equivalent TcZn12 cuboctahedra, and faces with sixteen ZnZn10Tc2 cuboctahedra. Both Zn–Tc bond lengths are 2.74 Å. All Zn–Zn bond lengths are 2.74 Å. In the twenty-fourth Zn site, Zn is bonded to two equivalent Tc and ten Zn atoms to form ZnZn10Tc2 cuboctahedra that share corners with twelve ZnZn10Tc2 cuboctahedra, edges with four equivalent TcZn12 cuboctahedra, edges with twenty ZnZn10Tc2 cuboctahedra, faces with two equivalent TcZn12 cuboctahedra, and faces with sixteen ZnZn10Tc2 cuboctahedra. Both Zn–Zn bond lengths are 2.74 Å. In the twenty-fifth Zn site, Zn is bonded to two equivalent Tc and ten Zn atoms to form ZnZn10Tc2 cuboctahedra that share corners with twelve ZnZn10Tc2 cuboctahedra, edges with four equivalent TcZn12 cuboctahedra, edges with twenty ZnZn10Tc2 cuboctahedra, faces with two equivalent TcZn12 cuboctahedra, and faces with sixteen ZnZn10Tc2 cuboctahedra. Both Zn–Zn bond lengths are 2.74 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn53Co7 by Materials Project

Co7Zn53 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are four inequivalent Co sites. In the first Co site, Co is bonded to twelve Zn atoms to form CoZn12 cuboctahedra that share corners with four CoZn12 cuboctahedra, a faceface with one CoZn12 cuboctahedra, and faces with two ZnZn10Co2 cuboctahedra. There are a spread of Co–Zn bond distances ranging from 2.48–2.76 Å. In the second Co site, Co is bonded to twelve Zn atoms to form distorted CoZn12 cuboctahedra that share corners with four CoZn12 cuboctahedra, a faceface with one CoZn12 cuboctahedra, and faces with two ZnZn10Co2 cuboctahedra. There are a spread of Co–Zn bond distances ranging from 2.48–2.77 Å. In the third Co site, Co is bonded to twelve Zn atoms to form CoZn12 cuboctahedra that share corners with four CoZn12 cuboctahedra, a faceface with one CoZn12 cuboctahedra, and faces with two ZnZn10Co2 cuboctahedra. There are a spread of Co–Zn bond distances ranging from 2.47–2.75 Å. In the fourth Co site, Co is bonded in a distorted q6 geometry to ten Zn atoms. There are a spread of Co–Zn bond distances ranging from 2.54–2.67 Å. There are twenty-nine inequivalent Zn sites. In the first Zn site, Zn is bonded in a 1-coordinate geometry to one Co and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.67–3.08 Å. In the second Zn site, Zn is bonded in a 1-coordinate geometry to one Co and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.67–3.08 Å. In the third Zn site, Zn is bonded in a 1-coordinate geometry to one Co and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.68–3.08 Å. In the fourth Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Co and eleven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.64–2.87 Å. In the fifth Zn site, Zn is bonded in a 1-coordinate geometry to two equivalent Co and eleven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.64–2.87 Å. In the sixth Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Co and eleven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.64–2.87 Å. In the seventh Zn site, Zn is bonded in a 12-coordinate geometry to one Co and eleven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.59–2.97 Å. In the eighth Zn site, Zn is bonded in a 12-coordinate geometry to one Co and eleven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.59–2.99 Å. In the ninth Zn site, Zn is bonded in a 12-coordinate geometry to one Co and eleven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.59–3.02 Å. In the tenth Zn site, Zn is bonded in a 2-coordinate geometry to two Co and four Zn atoms. There are one shorter (2.64 Å) and one longer (2.69 Å) Zn–Zn bond lengths. In the eleventh Zn site, Zn is bonded in a 1-coordinate geometry to one Co and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.64–2.81 Å. In the twelfth Zn site, Zn is bonded in a 10-coordinate geometry to two Co and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.59–2.72 Å. In the thirteenth Zn site, Zn is bonded in a 2-coordinate geometry to two Co and four Zn atoms. The Zn–Zn bond length is 2.72 Å. In the fourteenth Zn site, Zn is bonded in a 2-coordinate geometry to two Co and four Zn atoms. The Zn–Zn bond length is 2.72 Å. In the fifteenth Zn site, Zn is bonded in a 2-coordinate geometry to two Co and four Zn atoms. The Zn–Zn bond length is 2.72 Å. In the sixteenth Zn site, Zn is bonded to two equivalent Co and ten Zn atoms to form distorted ZnZn10Co2 cuboctahedra that share faces with four CoZn12 cuboctahedra. Both Zn–Zn bond lengths are 2.60 Å. In the seventeenth Zn site, Zn is bonded to two equivalent Co and ten Zn atoms to form distorted ZnZn10Co2 cuboctahedra that share faces with four CoZn12 cuboctahedra. Both Zn–Zn bond lengths are 2.59 Å. In the eighteenth Zn site, Zn is bonded to two equivalent Co and ten Zn atoms to form distorted ZnZn10Co2 cuboctahedra that share faces with four CoZn12 cuboctahedra. Both Zn–Zn bond lengths are 2.59 Å. In the nineteenth Zn site, Zn is bonded in a 1-coordinate geometry to one Co and four Zn atoms. In the twentieth Zn site, Zn is bonded in a 1-coordinate geometry to one Co and five Zn atoms. In the twenty-first Zn site, Zn is bonded in a 1-coordinate geometry to one Co and five Zn atoms. In the twenty-second Zn site, Zn is bonded in a 2-coordinate geometry to two Co and four Zn atoms. In the twenty-third Zn site, Zn is bonded in a 2-coordinate geometry to two Co and five Zn atoms. The Zn–Zn bond length is 2.67 Å. In the twenty-fourth Zn site, Zn is bonded in a 2-coordinate geometry to two Co and six Zn atoms. The Zn–Zn bond length is 2.70 Å. In the twenty-fifth Zn site, Zn is bonded in a 10-coordinate geometry to one Co and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.56–2.71 Å. In the twenty-sixth Zn site, Zn is bonded in a 1-coordinate geometry to one Co and nine Zn atoms. There are two shorter (2.63 Å) and two longer (2.65 Å) Zn–Zn bond lengths. In the twenty-seventh Zn site, Zn is bonded in a 2-coordinate geometry to two Co and five Zn atoms. In the twenty-eighth Zn site, Zn is bonded in a 2-coordinate geometry to two Co and eight Zn atoms. In the twenty-ninth Zn site, Zn is bonded in a 1-coordinate geometry to one Co and five Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn7Mo by Materials Project

MoZn7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mo is bonded to twelve Zn atoms to form MoZn12 cuboctahedra that share corners with twelve equivalent MoZn12 cuboctahedra, edges with twenty-four ZnZn10Mo2 cuboctahedra, and faces with eighteen ZnZn10Mo2 cuboctahedra. All Mo–Zn bond lengths are 2.76 Å. There are twenty-five inequivalent Zn sites. In the first Zn site, Zn is bonded to two equivalent Mo and ten Zn atoms to form distorted ZnZn10Mo2 cuboctahedra that share corners with twelve ZnZn10Mo2 cuboctahedra, edges with four equivalent MoZn12 cuboctahedra, edges with twenty ZnZn10Mo2 cuboctahedra, faces with two equivalent MoZn12 cuboctahedra, and faces with sixteen ZnZn10Mo2 cuboctahedra. Both Zn–Mo bond lengths are 2.76 Å. All Zn–Zn bond lengths are 2.76 Å. In the second Zn site, Zn is bonded to two equivalent Mo and ten Zn atoms to form distorted ZnZn10Mo2 cuboctahedra that share corners with twelve ZnZn10Mo2 cuboctahedra, edges with four equivalent MoZn12 cuboctahedra, edges with twenty ZnZn10Mo2 cuboctahedra, faces with two equivalent MoZn12 cuboctahedra, and faces with sixteen ZnZn10Mo2 cuboctahedra. Both Zn–Mo bond lengths are 2.76 Å. All Zn–Zn bond lengths are 2.76 Å. In the third Zn site, Zn is bonded to two equivalent Mo and ten Zn atoms to form distorted ZnZn10Mo2 cuboctahedra that share corners with twelve ZnZn10Mo2 cuboctahedra, edges with four equivalent MoZn12 cuboctahedra, edges with twenty ZnZn12 cuboctahedra, faces with two equivalent MoZn12 cuboctahedra, and faces with sixteen ZnZn10Mo2 cuboctahedra. All Zn–Zn bond lengths are 2.76 Å. In the fourth Zn site, Zn is bonded to two equivalent Mo and ten Zn atoms to form distorted ZnZn10Mo2 cuboctahedra that share corners with twelve ZnZn10Mo2 cuboctahedra, edges with four equivalent MoZn12 cuboctahedra, edges with twenty ZnZn10Mo2 cuboctahedra, faces with two equivalent MoZn12 cuboctahedra, and faces with sixteen ZnZn10Mo2 cuboctahedra. All Zn–Zn bond lengths are 2.76 Å. In the fifth Zn site, Zn is bonded to two equivalent Mo and ten Zn atoms to form distorted ZnZn10Mo2 cuboctahedra that share corners with twelve ZnZn10Mo2 cuboctahedra, edges with four equivalent MoZn12 cuboctahedra, edges with twenty ZnZn10Mo2 cuboctahedra, faces with two equivalent MoZn12 cuboctahedra, and faces with sixteen ZnZn10Mo2 cuboctahedra. Both Zn–Mo bond lengths are 2.76 Å. All Zn–Zn bond lengths are 2.76 Å. In the sixth Zn site, Zn is bonded to two equivalent Mo and ten Zn atoms to form distorted ZnZn10Mo2 cuboctahedra that share corners with twelve ZnZn10Mo2 cuboctahedra, edges with four equivalent MoZn12 cuboctahedra, edges with twenty ZnZn10Mo2 cuboctahedra, faces with two equivalent MoZn12 cuboctahedra, and faces with sixteen ZnZn10Mo2 cuboctahedra. All Zn–Zn bond lengths are 2.76 Å. In the seventh Zn site, Zn is bonded to twelve Zn atoms to form ZnZn12 cuboctahedra that share corners with twelve equivalent ZnZn12 cuboctahedra, edges with twenty-four ZnZn10Mo2 cuboctahedra, faces with six equivalent MoZn12 cuboctahedra, and faces with twelve ZnZn10Mo2 cuboctahedra. All Zn–Zn bond lengths are 2.76 Å. In the eighth Zn site, Zn is bonded to two equivalent Mo and ten Zn atoms to form distorted ZnZn10Mo2 cuboctahedra that share corners with twelve ZnZn10Mo2 cuboctahedra, edges with four equivalent MoZn12 cuboctahedra, edges with twenty ZnZn10Mo2 cuboctahedra, faces with two equivalent MoZn12 cuboctahedra, and faces with sixteen ZnZn10Mo2 cuboctahedra. All Zn–Zn bond lengths are 2.76 Å. In the ninth Zn site, Zn is bonded to two equivalent Mo and ten Zn atoms to form distorted ZnZn10Mo2 cuboctahedra that share corners with twelve ZnZn10Mo2 cuboctahedra, edges with four equivalent MoZn12 cuboctahedra, edges with twenty ZnZn10Mo2 cuboctahedra, faces with two equivalent MoZn12 cuboctahedra, and faces with sixteen ZnZn10Mo2 cuboctahedra. All Zn–Zn bond lengths are 2.76 Å. In the tenth Zn site, Zn is bonded to two equivalent Mo and ten Zn atoms to form distorted ZnZn10Mo2 cuboctahedra that share corners with twelve ZnZn10Mo2 cuboctahedra, edges with four equivalent MoZn12 cuboctahedra, edges with twenty ZnZn10Mo2 cuboctahedra, faces with two equivalent MoZn12 cuboctahedra, and faces with sixteen ZnZn10Mo2 cuboctahedra. All Zn–Zn bond lengths are 2.76 Å. In the eleventh Zn site, Zn is bonded to two equivalent Mo and ten Zn atoms to form distorted ZnZn10Mo2 cuboctahedra that share corners with twelve ZnZn10Mo2 cuboctahedra, edges with four equivalent MoZn12 cuboctahedra, edges with twenty ZnZn10Mo2 cuboctahedra, faces with two equivalent MoZn12 cuboctahedra, and faces with sixteen ZnZn10Mo2 cuboctahedra. Both Zn–Mo bond lengths are 2.76 Å. All Zn–Zn bond lengths are 2.76 Å. In the twelfth Zn site, Zn is bonded to two equivalent Mo and ten Zn atoms to form distorted ZnZn10Mo2 cuboctahedra that share corners with twelve ZnZn10Mo2 cuboctahedra, edges with four equivalent MoZn12 cuboctahedra, edges with twenty ZnZn10Mo2 cuboctahedra, faces with two equivalent MoZn12 cuboctahedra, and faces with sixteen ZnZn10Mo2 cuboctahedra. All Zn–Zn bond lengths are 2.76 Å. In the thirteenth Zn site, Zn is bonded to two equivalent Mo and ten Zn atoms to form distorted ZnZn10Mo2 cuboctahedra that share corners with twelve ZnZn10Mo2 cuboctahedra, edges with four equivalent MoZn12 cuboctahedra, edges with twenty ZnZn10Mo2 cuboctahedra, faces with two equivalent MoZn12 cuboctahedra, and faces with sixteen ZnZn10Mo2 cuboctahedra. All Zn–Zn bond lengths are 2.76 Å. In the fourteenth Zn site, Zn is bonded to two equivalent Mo and ten Zn atoms to form distorted ZnZn10Mo2 cuboctahedra that share corners with twelve ZnZn10Mo2 cuboctahedra, edges with four equivalent MoZn12 cuboctahedra, edges with twenty ZnZn10Mo2 cuboctahedra, faces with two equivalent MoZn12 cuboctahedra, and faces with sixteen ZnZn10Mo2 cuboctahedra. All Zn–Zn bond lengths are 2.76 Å. In the fifteenth Zn site, Zn is bonded to two equivalent Mo and ten Zn atoms to form distorted ZnZn10Mo2 cuboctahedra that share corners with twelve ZnZn10Mo2 cuboctahedra, edges with four equivalent MoZn12 cuboctahedra, edges with twenty ZnZn10Mo2 cuboctahedra, faces with two equivalent MoZn12 cuboctahedra, and faces with sixteen ZnZn10Mo2 cuboctahedra. Both Zn–Mo bond lengths are 2.76 Å. All Zn–Zn bond lengths are 2.76 Å. In the sixteenth Zn site, Zn is bonded to two equivalent Mo and ten Zn atoms to form distorted ZnZn10Mo2 cuboctahedra that share corners with twelve ZnZn10Mo2 cuboctahedra, edges with four equivalent MoZn12 cuboctahedra, edges with twenty ZnZn10Mo2 cuboctahedra, faces with two equivalent MoZn12 cuboctahedra, and faces with sixteen ZnZn10Mo2 cuboctahedra. Both Zn–Mo bond lengths are 2.76 Å. All Zn–Zn bond lengths are 2.76 Å. In the seventeenth Zn site, Zn is bonded to two equivalent Mo and ten Zn atoms to form distorted ZnZn10Mo2 cuboctahedra that share corners with twelve ZnZn10Mo2 cuboctahedra, edges with four equivalent MoZn12 cuboctahedra, edges with twenty ZnZn10Mo2 cuboctahedra, faces with two equivalent MoZn12 cuboctahedra, and faces with sixteen ZnZn10Mo2 cuboctahedra. Both Zn–Mo bond lengths are 2.76 Å. Both Zn–Zn bond lengths are 2.76 Å. In the eighteenth Zn site, Zn is bonded to two equivalent Mo and ten Zn atoms to form distorted ZnZn10Mo2 cuboctahedra that share corners with twelve ZnZn10Mo2 cuboctahedra, edges with four equivalent MoZn12 cuboctahedra, edges with twenty ZnZn10Mo2 cuboctahedra, faces with two equivalent MoZn12 cuboctahedra, and faces with sixteen ZnZn10Mo2 cuboctahedra. Both Zn–Mo bond lengths are 2.76 Å. All Zn–Zn bond lengths are 2.76 Å. In the nineteenth Zn site, Zn is bonded to two equivalent Mo and ten Zn atoms to form distorted ZnZn10Mo2 cuboctahedra that share corners with twelve ZnZn10Mo2 cuboctahedra, edges with four equivalent MoZn12 cuboctahedra, edges with twenty ZnZn12 cuboctahedra, faces with two equivalent MoZn12 cuboctahedra, and faces with sixteen ZnZn10Mo2 cuboctahedra. Both Zn–Mo bond lengths are 2.76 Å. All Zn–Zn bond lengths are 2.76 Å. In the twentieth Zn site, Zn is bonded to two equivalent Mo and ten Zn atoms to form distorted ZnZn10Mo2 cuboctahedra that share corners with twelve ZnZn10Mo2 cuboctahedra, edges with four equivalent MoZn12 cuboctahedra, edges with twenty ZnZn10Mo2 cuboctahedra, faces with two equivalent MoZn12 cuboctahedra, and faces with sixteen ZnZn10Mo2 cuboctahedra. Both Zn–Mo bond lengths are 2.76 Å. All Zn–Zn bond lengths are 2.76 Å. In the twenty-first Zn site, Zn is bonded to two equivalent Mo and ten Zn atoms to form distorted ZnZn10Mo2 cuboctahedra that share corners with twelve ZnZn10Mo2 cuboctahedra, edges with four equivalent MoZn12 cuboctahedra, edges with twenty ZnZn10Mo2 cuboctahedra, faces with two equivalent MoZn12 cuboctahedra, and faces with sixteen ZnZn10Mo2 cuboctahedra. Both Zn–Zn bond lengths are 2.76 Å. In the twenty-second Zn site, Zn is bonded to two equivalent Mo and ten Zn atoms to form distorted ZnZn10Mo2 cuboctahedra that share corners with twelve ZnZn10Mo2 cuboctahedra, edges with four equivalent MoZn12 cuboctahedra, edges with twenty ZnZn10Mo2 cuboctahedra, faces with two equivalent MoZn12 cuboctahedra, and faces with sixteen ZnZn10Mo2 cuboctahedra. Both Zn–Mo bond lengths are 2.76 Å. All Zn–Zn bond lengths are 2.76 Å. In the twenty-third Zn site, Zn is bonded to two equivalent Mo and ten Zn atoms to form distorted ZnZn10Mo2 cuboctahedra that share corners with twelve ZnZn10Mo2 cuboctahedra, edges with four equivalent MoZn12 cuboctahedra, edges with twenty ZnZn10Mo2 cuboctahedra, faces with two equivalent MoZn12 cuboctahedra, and faces with sixteen ZnZn10Mo2 cuboctahedra. All Zn–Zn bond lengths are 2.76 Å. In the twenty-fourth Zn site, Zn is bonded to two equivalent Mo and ten Zn atoms to form distorted ZnZn10Mo2 cuboctahedra that share corners with twelve ZnZn10Mo2 cuboctahedra, edges with four equivalent MoZn12 cuboctahedra, edges with twenty ZnZn10Mo2 cuboctahedra, faces with two equivalent MoZn12 cuboctahedra, and faces with sixteen ZnZn10Mo2 cuboctahedra. In the twenty-fifth Zn site, Zn is bonded to two equivalent Mo and ten Zn atoms to form distorted ZnZn10Mo2 cuboctahedra that share corners with twelve ZnZn10Mo2 cuboctahedra, edges with four equivalent MoZn12 cuboctahedra, edges with twenty ZnZn10Mo2 cuboctahedra, faces with two equivalent MoZn12 cuboctahedra, and faces with sixteen ZnZn12 cuboctahedra. Both Zn–Mo bond lengths are 2.76 Å. Both Zn–Zn bond lengths are 2.76 Å.

36 MATERIALS SCIENCE↗