Materials Data on Nd14Zn43Sn3 by Materials Project

Abstract

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.