Materials Data on ZnNi13Ge8 by Materials Project

Abstract

Ni13ZnGe8 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. there are eight inequivalent Ni sites. In the first Ni site, Ni is bonded to six Ni and six Ge atoms to form a mixture of distorted corner, edge, and face-sharing NiNi6Ge6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.53–2.69 Å. There are four shorter (2.46 Å) and two longer (2.61 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded in a 11-coordinate geometry to five Ni, one Zn, and five Ge atoms. There are a spread of Ni–Ni bond distances ranging from 2.57–2.65 Å. The Ni–Zn bond length is 2.52 Å. There are a spread of Ni–Ge bond distances ranging from 2.34–2.57 Å. In the third Ni site, Ni is bonded to six Ni and six Ge atoms to form a mixture of distorted corner, edge, and face-sharing NiNi6Ge6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.54–2.69 Å. There are four shorter (2.46 Å) and two longer (2.60 Å) Ni–Ge bond lengths. In the fourth Ni site, Ni is bonded to six Ni and six Ge atoms to form a mixture of distorted corner, edge, and face-sharing NiNi6Ge6 cuboctahedra. Both Ni–Ni bond lengths are 2.58 Å. There are a spread of Ni–Ge bond distances ranging from 2.50–2.61 Å. In the fifth Ni site, Ni is bonded in a 4-coordinate geometry to six Ni, one Zn, and six Ge atoms. There are a spread of Ni–Ni bond distances ranging from 2.54–2.66 Å. The Ni–Zn bond length is 2.52 Å. There are a spread of Ni–Ge bond distances ranging from 2.46–2.90 Å. In the sixth Ni site, Ni is bonded to six Ni and six Ge atoms to form a mixture of distorted corner, edge, and face-sharing NiNi6Ge6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.59–2.62 Å. There are a spread of Ni–Ge bond distances ranging from 2.50–2.61 Å. In the seventh Ni site, Ni is bonded in a 11-coordinate geometry to five Ni, one Zn, and five Ge atoms. The Ni–Zn bond length is 2.51 Å. There are a spread of Ni–Ge bond distances ranging from 2.35–2.59 Å. In the eighth Ni site, Ni is bonded in a 11-coordinate geometry to five Ni, one Zn, and five Ge atoms. The Ni–Zn bond length is 2.52 Å. There are a spread of Ni–Ge bond distances ranging from 2.34–2.63 Å. Zn is bonded in a 8-coordinate geometry to eight Ni and four Ge atoms. There are two shorter (2.90 Å) and two longer (2.91 Å) Zn–Ge bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to eight Ni atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to nine Ni and one Zn atom. In the third Ge site, Ge is bonded in a 10-coordinate geometry to ten Ni atoms. In the fourth Ge site, Ge is bonded in a 10-coordinate geometry to nine Ni and one Zn atom.