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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↗
DOE OSTI2020

Materials Data on CeZn11 by Materials Project

CeZn11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 8-coordinate geometry to eighteen Zn atoms. There are a spread of Ce–Zn bond distances ranging from 3.26–3.48 Å. In the second Ce site, Ce is bonded in a 8-coordinate geometry to eighteen Zn atoms. There are a spread of Ce–Zn bond distances ranging from 3.26–3.48 Å. There are twenty-two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to two Ce and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–3.04 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.61–2.81 Å. In the third Zn site, Zn is bonded in a 12-coordinate geometry to two Ce and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–3.05 Å. In the fourth Zn site, Zn is bonded in a 12-coordinate geometry to two Ce and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.56–3.03 Å. In the fifth Zn site, Zn is bonded in a 12-coordinate geometry to two Ce and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.58–2.90 Å. In the sixth Zn site, Zn is bonded in a 12-coordinate geometry to two Ce and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.56–3.05 Å. In the seventh Zn site, Zn is bonded in a 12-coordinate geometry to two Ce and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.59–3.05 Å. In the eighth Zn site, Zn is bonded in a 4-coordinate geometry to two equivalent Ce and twelve Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.79–2.90 Å. In the ninth Zn site, Zn is bonded in a 12-coordinate geometry to two Ce and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–3.01 Å. In the tenth Zn site, Zn is bonded in a 4-coordinate geometry to two equivalent Ce and twelve Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.77–2.90 Å. In the eleventh Zn site, Zn is bonded in a 12-coordinate geometry to two Ce and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.56–2.95 Å. In the twelfth Zn site, Zn is bonded in a 12-coordinate geometry to ten Zn atoms. There are two shorter (2.63 Å) and one longer (2.65 Å) Zn–Zn bond lengths. In the thirteenth Zn site, Zn is bonded in a 12-coordinate geometry to two Ce and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.56–3.04 Å. In the fourteenth Zn site, Zn is bonded in a 12-coordinate geometry to two Ce and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.62–2.70 Å. In the fifteenth Zn site, Zn is bonded in a 12-coordinate geometry to two Ce and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.64–2.68 Å. In the sixteenth Zn site, Zn is bonded in a 12-coordinate geometry to two Ce and ten Zn atoms. There are one shorter (2.63 Å) and one longer (2.93 Å) Zn–Zn bond lengths. In the seventeenth Zn site, Zn is bonded in a 12-coordinate geometry to two Ce and ten Zn atoms. The Zn–Zn bond length is 2.56 Å. In the eighteenth Zn site, Zn is bonded in a 12-coordinate geometry to two Ce and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.64–2.99 Å. In the nineteenth Zn site, Zn is bonded in a 12-coordinate geometry to two Ce and ten 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 12-coordinate geometry to two Ce and ten Zn atoms. In the twenty-first Zn site, Zn is bonded in a 10-coordinate geometry to ten Zn atoms. In the twenty-second Zn site, Zn is bonded in a 10-coordinate geometry to ten Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na20Zn8Sn11 by Materials Project

Na20Zn8Sn11 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are twenty inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to one Na, four Zn, and five Sn atoms. The Na–Na bond length is 3.65 Å. There are a spread of Na–Zn bond distances ranging from 3.23–3.38 Å. There are a spread of Na–Sn bond distances ranging from 3.19–3.64 Å. In the second Na site, Na is bonded in a 1-coordinate geometry to five Zn and four Sn atoms. There are a spread of Na–Zn bond distances ranging from 3.25–3.32 Å. There are a spread of Na–Sn bond distances ranging from 3.20–3.49 Å. In the third Na site, Na is bonded in a 8-coordinate geometry to one Na, three Zn, and five Sn atoms. The Na–Na bond length is 3.70 Å. There are a spread of Na–Zn bond distances ranging from 3.25–3.37 Å. There are a spread of Na–Sn bond distances ranging from 3.21–3.51 Å. In the fourth Na site, Na is bonded in a 8-coordinate geometry to four Zn and four Sn atoms. There are a spread of Na–Zn bond distances ranging from 3.25–3.37 Å. There are a spread of Na–Sn bond distances ranging from 3.24–3.48 Å. In the fifth Na site, Na is bonded in a 2-coordinate geometry to three Zn and six Sn atoms. There are a spread of Na–Zn bond distances ranging from 3.31–3.35 Å. There are a spread of Na–Sn bond distances ranging from 3.19–3.65 Å. In the sixth Na site, Na is bonded in a 9-coordinate geometry to five Zn and four Sn atoms. There are a spread of Na–Zn bond distances ranging from 3.18–3.30 Å. There are a spread of Na–Sn bond distances ranging from 3.20–3.51 Å. In the seventh Na site, Na is bonded in a distorted trigonal planar geometry to one Zn and two Sn atoms. The Na–Zn bond length is 2.97 Å. There are one shorter (3.14 Å) and one longer (3.18 Å) Na–Sn bond lengths. In the eighth Na site, Na is bonded in a distorted trigonal planar geometry to one Na, one Zn, and two Sn atoms. The Na–Na bond length is 3.40 Å. The Na–Zn bond length is 2.97 Å. There are one shorter (3.15 Å) and one longer (3.17 Å) Na–Sn bond lengths. In the ninth Na site, Na is bonded in a 5-coordinate geometry to one Na, one Zn, and four Sn atoms. The Na–Na bond length is 3.50 Å. The Na–Zn bond length is 3.25 Å. There are a spread of Na–Sn bond distances ranging from 3.28–3.43 Å. In the tenth Na site, Na is bonded in a 5-coordinate geometry to one Zn and four Sn atoms. The Na–Zn bond length is 3.35 Å. There are a spread of Na–Sn bond distances ranging from 3.28–3.46 Å. In the eleventh Na site, Na is bonded to four Sn atoms to form distorted NaSn4 tetrahedra that share corners with two equivalent ZnNa5Sn2 octahedra, corners with three NaSn4 tetrahedra, and edges with two NaNaSn4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–85°. There are a spread of Na–Sn bond distances ranging from 3.30–3.50 Å. In the twelfth Na site, Na is bonded to four Sn atoms to form distorted NaSn4 tetrahedra that share corners with two equivalent ZnNa5Sn2 octahedra, corners with three NaNaSn4 tetrahedra, and edges with two NaSn4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–85°. There are a spread of Na–Sn bond distances ranging from 3.31–3.51 Å. In the thirteenth Na site, Na is bonded in a 4-coordinate geometry to one Na, one Zn, and five Sn atoms. The Na–Na bond length is 3.57 Å. The Na–Zn bond length is 3.44 Å. There are a spread of Na–Sn bond distances ranging from 3.36–3.54 Å. In the fourteenth Na site, Na is bonded in a 5-coordinate geometry to two Zn and four Sn atoms. There are one shorter (3.39 Å) and one longer (3.51 Å) Na–Zn bond lengths. There are a spread of Na–Sn bond distances ranging from 3.34–3.42 Å. In the fifteenth Na site, Na is bonded in a 5-coordinate geometry to one Na, two Zn, and four Sn atoms. The Na–Na bond length is 3.55 Å. There are one shorter (3.31 Å) and one longer (3.54 Å) Na–Zn bond lengths. There are a spread of Na–Sn bond distances ranging from 3.28–3.40 Å. In the sixteenth Na site, Na is bonded in a 6-coordinate geometry to two Zn and four Sn atoms. There are one shorter (3.35 Å) and one longer (3.44 Å) Na–Zn bond lengths. There are a spread of Na–Sn bond distances ranging from 3.32–3.42 Å. In the seventeenth Na site, Na is bonded in a 5-coordinate geometry to seven Na, three Zn, and four Sn atoms. The Na–Na bond length is 3.80 Å. There are a spread of Na–Zn bond distances ranging from 3.27–3.66 Å. There are a spread of Na–Sn bond distances ranging from 3.34–3.43 Å. In the eighteenth Na site, Na is bonded in a 4-coordinate geometry to two Zn and four Sn atoms. There are one shorter (3.41 Å) and one longer (3.45 Å) Na–Zn bond lengths. There are a spread of Na–Sn bond distances ranging from 3.35–3.40 Å. In the nineteenth Na site, Na is bonded to one Na and four Sn atoms to form distorted NaNaSn4 tetrahedra that share a cornercorner with one ZnNa5Sn2 octahedra, corners with three NaSn4 tetrahedra, an edgeedge with one ZnNa5Sn2 octahedra, and edges with two NaSn4 tetrahedra. The corner-sharing octahedral tilt angles are 85°. There are a spread of Na–Sn bond distances ranging from 3.31–3.55 Å. In the twentieth Na site, Na is bonded to four Sn atoms to form distorted NaSn4 tetrahedra that share corners with two equivalent ZnNa5Sn2 octahedra, corners with three NaSn4 tetrahedra, and edges with two NaNaSn4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–85°. There are a spread of Na–Sn bond distances ranging from 3.32–3.54 Å. There are eight inequivalent Zn sites. In the first Zn site, Zn is bonded in a 11-coordinate geometry to five Na, two Zn, and four Sn atoms. There are one shorter (2.78 Å) and one longer (2.82 Å) Zn–Zn bond lengths. There are a spread of Zn–Sn bond distances ranging from 2.80–2.99 Å. In the second Zn site, Zn is bonded in a 11-coordinate geometry to five Na, three Zn, and three Sn atoms. There are a spread of Zn–Zn bond distances ranging from 2.82–2.87 Å. There are two shorter (2.83 Å) and one longer (2.87 Å) Zn–Sn bond lengths. In the third Zn site, Zn is bonded to five Na and two Sn atoms to form distorted ZnNa5Sn2 octahedra that share a cornercorner with one SnNa9Zn3 cuboctahedra, corners with seven NaSn4 tetrahedra, and an edgeedge with one NaNaSn4 tetrahedra. Both Zn–Sn bond lengths are 2.59 Å. In the fourth Zn site, Zn is bonded in a 11-coordinate geometry to five Na, two Zn, and four Sn atoms. The Zn–Zn bond length is 2.73 Å. There are a spread of Zn–Sn bond distances ranging from 2.84–2.91 Å. In the fifth Zn site, Zn is bonded in a 11-coordinate geometry to five Na, two Zn, and four Sn atoms. The Zn–Zn bond length is 2.83 Å. There are a spread of Zn–Sn bond distances ranging from 2.84–2.91 Å. In the sixth Zn site, Zn is bonded in a 11-coordinate geometry to five Na, one Zn, and five Sn atoms. There are a spread of Zn–Sn bond distances ranging from 2.66–3.09 Å. In the seventh Zn site, Zn is bonded in a 11-coordinate geometry to five Na, three Zn, and three Sn atoms. There are one shorter (2.72 Å) and one longer (2.85 Å) Zn–Zn bond lengths. There are a spread of Zn–Sn bond distances ranging from 2.70–2.93 Å. In the eighth Zn site, Zn is bonded in a 11-coordinate geometry to five Na, four Zn, and two Sn atoms. The Zn–Zn bond length is 2.69 Å. There are one shorter (2.85 Å) and one longer (2.88 Å) Zn–Sn bond lengths. There are eleven inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to nine Na and one Zn atom. In the second Sn site, Sn is bonded in a 10-coordinate geometry to nine Na and one Zn atom. In the third Sn site, Sn is bonded in a 11-coordinate geometry to five Na, three Zn, and three Sn atoms. There are a spread of Sn–Sn bond distances ranging from 2.97–3.00 Å. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to eight Na and one Zn atom. In the fifth Sn site, Sn is bonded in a 9-coordinate geometry to eight Na and one Zn atom. In the sixth Sn site, Sn is bonded in a 11-coordinate geometry to six Na, four Zn, and one Sn atom. The Sn–Sn bond length is 2.99 Å. In the seventh Sn site, Sn is bonded in a 11-coordinate geometry to six Na, four Zn, and one Sn atom. The Sn–Sn bond length is 3.01 Å. In the eighth Sn site, Sn is bonded in a 12-coordinate geometry to nine Na, two Zn, and one Sn atom. In the ninth Sn site, Sn is bonded to nine Na and three Zn atoms to form SnNa9Zn3 cuboctahedra that share a cornercorner with one ZnNa5Sn2 octahedra and edges with three equivalent SnNa9Zn3 cuboctahedra. The corner-sharing octahedral tilt angles are 67°. In the tenth Sn site, Sn is bonded in a 11-coordinate geometry to six Na, three Zn, and two Sn atoms. In the eleventh Sn site, Sn is bonded in a 11-coordinate geometry to six Na, four Zn, and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScZn6 by Materials Project

ScZn6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a 11-coordinate geometry to seventeen Zn atoms. There are a spread of Sc–Zn bond distances ranging from 2.93–3.24 Å. In the second Sc site, Sc is bonded in a 3-coordinate geometry to sixteen Zn atoms. There are a spread of Sc–Zn bond distances ranging from 2.91–3.19 Å. In the third Sc site, Sc is bonded in a 2-coordinate geometry to sixteen Zn atoms. There are a spread of Sc–Zn bond distances ranging from 2.92–3.24 Å. There are seventeen inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to three Sc and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.59–2.76 Å. In the second Zn site, Zn is bonded in a 10-coordinate geometry to three Sc and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.64–2.73 Å. In the third Zn site, Zn is bonded in a distorted q6 geometry to three Sc and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.69 Å. In the fourth Zn site, Zn is bonded in a 10-coordinate geometry to three Sc and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.64–2.76 Å. In the fifth Zn site, Zn is bonded in a 11-coordinate geometry to two equivalent Sc and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–2.95 Å. In the sixth Zn site, Zn is bonded to three Sc and nine Zn atoms to form a mixture of face and edge-sharing ZnSc3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.50–2.84 Å. In the seventh Zn site, Zn is bonded to three Sc and nine Zn atoms to form a mixture of face and edge-sharing ZnSc3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.51–2.83 Å. In the eighth Zn site, Zn is bonded in a 8-coordinate geometry to one Sc and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.37–2.56 Å. In the ninth Zn site, Zn is bonded to three Sc and nine Zn atoms to form a mixture of face and edge-sharing ZnSc3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.51–2.66 Å. In the tenth Zn site, Zn is bonded in a 10-coordinate geometry to three Sc and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.52–2.61 Å. In the eleventh Zn site, Zn is bonded in a 11-coordinate geometry to two equivalent Sc and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–3.04 Å. In the twelfth Zn site, Zn is bonded to two equivalent Sc and ten Zn atoms to form distorted ZnSc2Zn10 cuboctahedra that share corners with two equivalent ZnSc2Zn10 cuboctahedra, an edgeedge with one ZnSc2Zn10 cuboctahedra, and faces with six ZnSc3Zn9 cuboctahedra. In the thirteenth Zn site, Zn is bonded in a distorted q6 geometry to three Sc and six Zn atoms. The Zn–Zn bond length is 2.58 Å. In the fourteenth Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Sc and ten Zn atoms. In the fifteenth Zn site, Zn is bonded in a 11-coordinate geometry to two equivalent Sc and nine Zn atoms. There are one shorter (2.67 Å) and two longer (2.99 Å) Zn–Zn bond lengths. In the sixteenth Zn site, Zn is bonded to two equivalent Sc and ten Zn atoms to form distorted ZnSc2Zn10 cuboctahedra that share corners with two equivalent ZnSc2Zn10 cuboctahedra, an edgeedge with one ZnSc2Zn10 cuboctahedra, and faces with six ZnSc3Zn9 cuboctahedra. All Zn–Zn bond lengths are 2.73 Å. In the seventeenth Zn site, Zn is bonded in a 10-coordinate geometry to three Sc and seven Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn10Pd3 by Materials Project

Pd3Zn10 is gamma-brass-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 11-coordinate geometry to eleven Zn atoms. There are a spread of Pd–Zn bond distances ranging from 2.60–2.94 Å. In the second Pd site, Pd is bonded in a distorted q6 geometry to twelve Zn atoms. There are a spread of Pd–Zn bond distances ranging from 2.64–2.83 Å. In the third Pd site, Pd is bonded in a 10-coordinate geometry to ten Zn atoms. There are a spread of Pd–Zn bond distances ranging from 2.59–2.78 Å. In the fourth Pd site, Pd is bonded in a 11-coordinate geometry to eleven Zn atoms. There are a spread of Pd–Zn bond distances ranging from 2.60–2.81 Å. There are thirteen inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to five Pd and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–2.87 Å. In the second Zn site, Zn is bonded in a 3-coordinate geometry to three Pd and two Zn atoms. The Zn–Zn bond length is 2.64 Å. In the third Zn site, Zn is bonded in a 4-coordinate geometry to four Pd and four Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.68–2.74 Å. In the fourth Zn site, Zn is bonded in a 2-coordinate geometry to four Pd and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.64–3.10 Å. In the fifth Zn site, Zn is bonded in a 11-coordinate geometry to four Pd and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.61–2.93 Å. In the sixth Zn site, Zn is bonded in a 2-coordinate geometry to two Pd and four Zn atoms. There are one shorter (2.69 Å) and one longer (2.80 Å) Zn–Zn bond lengths. In the seventh Zn site, Zn is bonded in a 11-coordinate geometry to three Pd and four Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.81–2.93 Å. In the eighth Zn site, Zn is bonded in a 2-coordinate geometry to three Pd and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.64–2.97 Å. In the ninth Zn site, Zn is bonded in a 11-coordinate geometry to four Pd and three Zn atoms. The Zn–Zn bond length is 2.97 Å. In the tenth Zn site, Zn is bonded in a 3-coordinate geometry to three Pd and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–2.93 Å. In the eleventh Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Pd and eleven Zn atoms. The Zn–Zn bond length is 2.57 Å. In the twelfth Zn site, Zn is bonded in a 3-coordinate geometry to three Pd and four Zn atoms. In the thirteenth Zn site, Zn is bonded in a 2-coordinate geometry to two Pd and eleven Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca4AlZn43 by Materials Project

Ca4Zn43Al crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eighteen Zn atoms. There are a spread of Ca–Zn bond distances ranging from 3.28–3.43 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to sixteen Zn and two equivalent Al atoms. There are a spread of Ca–Zn bond distances ranging from 3.28–3.43 Å. Both Ca–Al bond lengths are 3.43 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eighteen Zn atoms. There are a spread of Ca–Zn bond distances ranging from 3.28–3.43 Å. There are twelve inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to two Ca and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.58–3.00 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to two Ca and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.58–2.94 Å. In the third Zn site, Zn is bonded in a 12-coordinate geometry to two Ca and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–3.01 Å. In the fourth Zn site, Zn is bonded in a 12-coordinate geometry to two Ca and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–3.00 Å. In the fifth Zn site, Zn is bonded in a 12-coordinate geometry to two Ca, nine Zn, and one Al atom. There are a spread of Zn–Zn bond distances ranging from 2.58–3.00 Å. The Zn–Al bond length is 2.88 Å. In the sixth Zn site, Zn is bonded in a 12-coordinate geometry to two Ca and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.58–3.00 Å. In the seventh Zn site, Zn is bonded in a 12-coordinate geometry to two Ca and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–3.00 Å. In the eighth Zn site, Zn is bonded in a 12-coordinate geometry to two Ca, nine Zn, and one Al atom. There are a spread of Zn–Zn bond distances ranging from 2.61–3.00 Å. The Zn–Al bond length is 2.89 Å. In the ninth Zn site, Zn is bonded in a distorted q6 geometry to nine Zn and one Al atom. The Zn–Zn bond length is 2.79 Å. The Zn–Al bond length is 2.82 Å. In the tenth Zn site, Zn is bonded in a distorted q6 geometry to ten Zn atoms. There are one shorter (2.80 Å) and one longer (2.82 Å) Zn–Zn bond lengths. In the eleventh Zn site, Zn is bonded in a 6-coordinate geometry to two equivalent Ca and twelve Zn atoms. In the twelfth Zn site, Zn is bonded in a 6-coordinate geometry to two equivalent Ca and twelve Zn atoms. Al is bonded in a 12-coordinate geometry to two equivalent Ca and twelve Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn15B6Rh17 by Materials Project

Rh17Zn15B6 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are eleven inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to six Zn and two equivalent B atoms. There are a spread of Rh–Zn bond distances ranging from 2.56–2.72 Å. Both Rh–B bond lengths are 2.15 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to seven Zn and two equivalent B atoms. There are a spread of Rh–Zn bond distances ranging from 2.65–2.72 Å. Both Rh–B bond lengths are 2.20 Å. In the third Rh site, Rh is bonded in a 2-coordinate geometry to eight Zn and two equivalent B atoms. There are four shorter (2.75 Å) and four longer (2.78 Å) Rh–Zn bond lengths. Both Rh–B bond lengths are 2.21 Å. In the fourth Rh site, Rh is bonded in a 10-coordinate geometry to eight Zn and two equivalent B atoms. There are four shorter (2.74 Å) and four longer (2.77 Å) Rh–Zn bond lengths. Both Rh–B bond lengths are 2.23 Å. In the fifth Rh site, Rh is bonded in a 8-coordinate geometry to six Zn and two equivalent B atoms. There are a spread of Rh–Zn bond distances ranging from 2.63–2.77 Å. Both Rh–B bond lengths are 2.15 Å. In the sixth Rh site, Rh is bonded in a 8-coordinate geometry to six Zn and two equivalent B atoms. There are a spread of Rh–Zn bond distances ranging from 2.62–2.72 Å. Both Rh–B bond lengths are 2.14 Å. In the seventh Rh site, Rh is bonded in a 4-coordinate geometry to four equivalent Zn and four equivalent B atoms. All Rh–Zn bond lengths are 2.81 Å. All Rh–B bond lengths are 2.25 Å. In the eighth Rh site, Rh is bonded in a 4-coordinate geometry to four equivalent Zn and four equivalent B atoms. All Rh–Zn bond lengths are 2.75 Å. All Rh–B bond lengths are 2.25 Å. In the ninth Rh site, Rh is bonded in a distorted body-centered cubic geometry to six Zn and two equivalent B atoms. There are a spread of Rh–Zn bond distances ranging from 2.59–2.72 Å. Both Rh–B bond lengths are 2.18 Å. In the tenth Rh site, Rh is bonded in a distorted body-centered cubic geometry to six Zn and two equivalent B atoms. There are a spread of Rh–Zn bond distances ranging from 2.60–2.70 Å. Both Rh–B bond lengths are 2.18 Å. In the eleventh Rh site, Rh is bonded in a distorted body-centered cubic geometry to eight Zn atoms. There are four shorter (2.63 Å) and four longer (2.64 Å) Rh–Zn bond lengths. There are nine inequivalent Zn sites. In the first Zn site, Zn is bonded in a 8-coordinate geometry to eight Rh atoms. In the second Zn site, Zn is bonded in a 8-coordinate geometry to eight Rh atoms. In the third Zn site, Zn is bonded in a 10-coordinate geometry to eight Rh, one Zn, and one B atom. The Zn–Zn bond length is 2.56 Å. The Zn–B bond length is 2.66 Å. In the fourth Zn site, Zn is bonded in a 12-coordinate geometry to six Rh and one B atom. The Zn–B bond length is 2.59 Å. In the fifth Zn site, Zn is bonded in a 8-coordinate geometry to eight Rh, four Zn, and one B atom. There are a spread of Zn–Zn bond distances ranging from 2.67–2.89 Å. The Zn–B bond length is 2.70 Å. In the sixth Zn site, Zn is bonded in a 6-coordinate geometry to six Rh, six Zn, and one B atom. There are a spread of Zn–Zn bond distances ranging from 2.59–2.92 Å. The Zn–B bond length is 2.66 Å. In the seventh Zn site, Zn is bonded in a 12-coordinate geometry to eight Rh, one Zn, and one B atom. The Zn–B bond length is 2.51 Å. In the eighth Zn site, Zn is bonded in a 12-coordinate geometry to eight Rh, three Zn, and one B atom. Both Zn–Zn bond lengths are 2.89 Å. The Zn–B bond length is 2.51 Å. In the ninth Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Rh and four equivalent Zn atoms. There are four inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to six Rh and two equivalent Zn atoms. In the second B site, B is bonded in a 6-coordinate geometry to six Rh and two equivalent Zn atoms. In the third B site, B is bonded in a 6-coordinate geometry to six Rh and two Zn atoms. In the fourth B site, B is bonded in a 6-coordinate geometry to six Rh and two Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li13Zn11Ge12 by Materials Project

Li13Zn11Ge12 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are eleven inequivalent Li sites. In the first Li site, Li is bonded in a hexagonal planar geometry to three equivalent Zn and three equivalent Ge atoms. All Li–Zn bond lengths are 2.58 Å. All Li–Ge bond lengths are 2.58 Å. In the second Li site, Li is bonded in a hexagonal planar geometry to three equivalent Zn and three equivalent Ge atoms. All Li–Zn bond lengths are 2.58 Å. All Li–Ge bond lengths are 2.58 Å. In the third Li site, Li is bonded in a hexagonal planar geometry to three equivalent Zn and three equivalent Ge atoms. All Li–Zn bond lengths are 2.58 Å. All Li–Ge bond lengths are 2.58 Å. In the fourth Li site, Li is bonded in a distorted trigonal planar geometry to three equivalent Ge atoms. All Li–Ge bond lengths are 2.58 Å. In the fifth Li site, Li is bonded in a distorted trigonal planar geometry to three equivalent Ge atoms. All Li–Ge bond lengths are 2.58 Å. In the sixth Li site, Li is bonded in a distorted hexagonal planar geometry to three equivalent Zn and three equivalent Ge atoms. All Li–Zn bond lengths are 2.62 Å. All Li–Ge bond lengths are 2.60 Å. In the seventh Li site, Li is bonded in a distorted hexagonal planar geometry to three equivalent Zn and three equivalent Ge atoms. All Li–Zn bond lengths are 2.62 Å. All Li–Ge bond lengths are 2.60 Å. In the eighth Li site, Li is bonded in a distorted hexagonal planar geometry to three equivalent Zn and three equivalent Ge atoms. All Li–Zn bond lengths are 2.63 Å. All Li–Ge bond lengths are 2.60 Å. In the ninth Li site, Li is bonded in a distorted hexagonal planar geometry to three equivalent Zn and three equivalent Ge atoms. All Li–Zn bond lengths are 2.64 Å. All Li–Ge bond lengths are 2.61 Å. In the tenth Li site, Li is bonded in a distorted hexagonal planar geometry to three equivalent Zn and three equivalent Ge atoms. All Li–Zn bond lengths are 2.63 Å. All Li–Ge bond lengths are 2.60 Å. In the eleventh Li site, Li is bonded in a distorted hexagonal planar geometry to three equivalent Zn and three equivalent Ge atoms. All Li–Zn bond lengths are 2.64 Å. All Li–Ge bond lengths are 2.61 Å. There are eleven inequivalent Zn sites. In the first Zn site, Zn is bonded to three equivalent Li and four Ge atoms to form distorted ZnLi3Ge4 hexagonal pyramids that share a cornercorner with one ZnLi3Ge4 hexagonal pyramid, corners with three equivalent GeLi3Zn3Ge hexagonal pyramids, edges with three equivalent GeLi3Zn3Ge hexagonal pyramids, and edges with six equivalent ZnLi3Ge4 hexagonal pyramids. There are one shorter (2.67 Å) and three longer (2.70 Å) Zn–Ge bond lengths. In the second Zn site, Zn is bonded to three equivalent Li and four Ge atoms to form distorted ZnLi3Ge4 hexagonal pyramids that share a cornercorner with one ZnLi3Ge4 hexagonal pyramid, corners with six GeLi3Zn3Ge hexagonal pyramids, edges with three equivalent GeLi3Zn3Ge hexagonal pyramids, and edges with six equivalent ZnLi3Ge4 hexagonal pyramids. All Zn–Li bond lengths are 2.62 Å. There are one shorter (2.67 Å) and three longer (2.69 Å) Zn–Ge bond lengths. In the third Zn site, Zn is bonded to three equivalent Li and four Ge atoms to form distorted ZnLi3Ge4 hexagonal pyramids that share a cornercorner with one ZnLi3Ge4 hexagonal pyramid, corners with six GeLi3Zn3Ge hexagonal pyramids, edges with three equivalent GeLi3Zn3Ge hexagonal pyramids, and edges with six equivalent ZnLi3Ge4 hexagonal pyramids. All Zn–Li bond lengths are 2.62 Å. All Zn–Ge bond lengths are 2.69 Å. In the fourth Zn site, Zn is bonded to three equivalent Li and four Ge atoms to form distorted ZnLi3Ge4 hexagonal pyramids that share a cornercorner with one ZnLi3Ge4 hexagonal pyramid, corners with three equivalent GeLi3Zn3Ge hexagonal pyramids, and edges with six equivalent ZnLi3Ge4 hexagonal pyramids. There are one shorter (2.52 Å) and three longer (2.74 Å) Zn–Ge bond lengths. In the fifth Zn site, Zn is bonded to three equivalent Li and four Ge atoms to form distorted ZnLi3Ge4 hexagonal pyramids that share a cornercorner with one ZnLi3Ge4 hexagonal pyramid, corners with six GeLi3Zn3Ge hexagonal pyramids, edges with three equivalent GeLi3Zn3Ge hexagonal pyramids, and edges with six equivalent ZnLi3Ge4 hexagonal pyramids. There are three shorter (2.69 Å) and one longer (2.71 Å) Zn–Ge bond lengths. In the sixth Zn site, Zn is bonded to three equivalent Li and four Ge atoms to form distorted ZnLi3Ge4 hexagonal pyramids that share a cornercorner with one ZnLi3Ge4 hexagonal pyramid, corners with six GeLi3Zn3Ge hexagonal pyramids, edges with three equivalent GeLi3Zn3Ge hexagonal pyramids, and edges with six equivalent ZnLi3Ge4 hexagonal pyramids. There are three shorter (2.69 Å) and one longer (2.70 Å) Zn–Ge bond lengths. In the seventh Zn site, Zn is bonded to three equivalent Li and four Ge atoms to form distorted ZnLi3Ge4 hexagonal pyramids that share a cornercorner with one ZnLi3Ge4 hexagonal pyramid, corners with three equivalent GeLi3Zn3Ge hexagonal pyramids, edges with three equivalent GeLi3Zn3Ge hexagonal pyramids, and edges with six equivalent ZnLi3Ge4 hexagonal pyramids. There are one shorter (2.69 Å) and three longer (2.70 Å) Zn–Ge bond lengths. In the eighth Zn site, Zn is bonded to three equivalent Li and four Ge atoms to form distorted ZnLi3Ge4 hexagonal pyramids that share a cornercorner with one ZnLi3Ge4 hexagonal pyramid, corners with three equivalent GeLi3Zn3Ge hexagonal pyramids, and edges with six equivalent ZnLi3Ge4 hexagonal pyramids. There are one shorter (2.52 Å) and three longer (2.74 Å) Zn–Ge bond lengths. In the ninth Zn site, Zn is bonded in a hexagonal planar geometry to three equivalent Li and three equivalent Ge atoms. All Zn–Ge bond lengths are 2.58 Å. In the tenth Zn site, Zn is bonded in a hexagonal planar geometry to three equivalent Li and three equivalent Ge atoms. All Zn–Ge bond lengths are 2.58 Å. In the eleventh Zn site, Zn is bonded in a hexagonal planar geometry to three equivalent Li and three equivalent Ge atoms. All Zn–Ge bond lengths are 2.58 Å. There are ten inequivalent Ge sites. In the first Ge site, Ge is bonded to three equivalent Li, three equivalent Zn, and one Ge atom to form distorted GeLi3Zn3Ge hexagonal pyramids that share corners with three equivalent GeLi3Zn5 hexagonal bipyramids, corners with six ZnLi3Ge4 hexagonal pyramids, edges with three equivalent ZnLi3Ge4 hexagonal pyramids, and edges with six equivalent GeLi3Zn3Ge hexagonal pyramids. The Ge–Ge bond length is 2.52 Å. In the second Ge site, Ge is bonded to three equivalent Li, three equivalent Zn, and one Ge atom to form distorted GeLi3Zn3Ge hexagonal pyramids that share corners with three equivalent GeLi3Zn5 hexagonal bipyramids, corners with six ZnLi3Ge4 hexagonal pyramids, edges with three equivalent ZnLi3Ge4 hexagonal pyramids, and edges with six equivalent GeLi3Zn3Ge hexagonal pyramids. The Ge–Ge bond length is 2.54 Å. In the third Ge site, Ge is bonded to three equivalent Li, three equivalent Zn, and one Ge atom to form distorted GeLi3Zn3Ge hexagonal pyramids that share corners with three equivalent GeLi3Zn5 hexagonal bipyramids, corners with six ZnLi3Ge4 hexagonal pyramids, edges with three equivalent ZnLi3Ge4 hexagonal pyramids, and edges with six equivalent GeLi3Zn3Ge hexagonal pyramids. In the fourth Ge site, Ge is bonded in a 7-coordinate geometry to three equivalent Li, three equivalent Zn, and one Ge atom. The Ge–Ge bond length is 2.52 Å. In the fifth Ge site, Ge is bonded to three equivalent Li, three equivalent Zn, and one Ge atom to form distorted GeLi3Zn3Ge hexagonal pyramids that share corners with three equivalent GeLi3Zn5 hexagonal bipyramids, corners with six ZnLi3Ge4 hexagonal pyramids, edges with three equivalent ZnLi3Ge4 hexagonal pyramids, and edges with six equivalent GeLi3Zn3Ge hexagonal pyramids. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to three equivalent Li, three equivalent Zn, and one Ge atom. In the seventh Ge site, Ge is bonded to three equivalent Li and five Zn atoms to form GeLi3Zn5 hexagonal bipyramids that share corners with six GeLi3Zn3Ge hexagonal pyramids and edges with six equivalent GeLi3Zn5 hexagonal bipyramids. In the eighth Ge site, Ge is bonded to three equivalent Li and five Zn atoms to form GeLi3Zn5 hexagonal bipyramids that share corners with six equivalent GeLi3Zn3Ge hexagonal pyramids and edges with six equivalent GeLi3Zn5 hexagonal bipyramids. In the ninth Ge site, Ge is bonded to three equivalent Li and five Zn atoms to form GeLi3Zn5 hexagonal bipyramids that share corners with six GeLi3Zn3Ge hexagonal pyramids and edges with six equivalent GeLi3Zn5 hexagonal bipyramids. In the tenth Ge site, Ge is bonded to six Li and two Zn atoms to form edge-sharing GeLi6Zn2 hexagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn9Fe4 by Materials Project

Fe4Zn9 is gamma-brass-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to three Fe and ten Zn atoms. There are a spread of Fe–Fe bond distances ranging from 2.53–2.68 Å. There are a spread of Fe–Zn bond distances ranging from 2.59–2.91 Å. In the second Fe site, Fe is bonded in a 11-coordinate geometry to two Fe and eleven Zn atoms. There are one shorter (2.51 Å) and one longer (2.53 Å) Fe–Fe bond lengths. There are a spread of Fe–Zn bond distances ranging from 2.64–2.96 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to three Fe and ten Zn atoms. Both Fe–Fe bond lengths are 2.56 Å. There are a spread of Fe–Zn bond distances ranging from 2.57–2.88 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to six Fe and six Zn atoms. There are one shorter (2.65 Å) and two longer (2.68 Å) Fe–Fe bond lengths. There are five shorter (2.62 Å) and one longer (2.67 Å) Fe–Zn bond lengths. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to five Fe and seven Zn atoms. There are one shorter (2.60 Å) and one longer (2.64 Å) Fe–Fe bond lengths. There are a spread of Fe–Zn bond distances ranging from 2.57–2.75 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to four Fe and eight Zn atoms. There are a spread of Fe–Zn bond distances ranging from 2.54–2.85 Å. There are eleven inequivalent Zn sites. In the first Zn site, Zn is bonded in a 11-coordinate geometry to four Fe and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.56–2.69 Å. In the second Zn site, Zn is bonded in a 11-coordinate geometry to five Fe and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.56–2.65 Å. In the third Zn site, Zn is bonded in a 11-coordinate geometry to three Fe and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.56–2.88 Å. In the fourth Zn site, Zn is bonded in a 11-coordinate geometry to four Fe and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.58–2.98 Å. In the fifth Zn site, Zn is bonded in a 11-coordinate geometry to four Fe and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.55–2.88 Å. In the sixth Zn site, Zn is bonded in a 11-coordinate geometry to three Fe and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–2.87 Å. In the seventh Zn site, Zn is bonded in a 1-coordinate geometry to three Fe and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.59–2.89 Å. In the eighth Zn site, Zn is bonded in a 12-coordinate geometry to four Fe and eight Zn atoms. Both Zn–Zn bond lengths are 2.75 Å. In the ninth Zn site, Zn is bonded in a 12-coordinate geometry to five Fe and seven Zn atoms. The Zn–Zn bond length is 2.76 Å. In the tenth Zn site, Zn is bonded in a 12-coordinate geometry to six Fe and six Zn atoms. In the eleventh Zn site, Zn is bonded in a 5-coordinate geometry to three Fe and ten Zn atoms.

36 MATERIALS SCIENCE↗