Materials Data on In3Ni7 by Materials Project

Abstract

Ni7In3 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are fifteen inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to nine Ni and four In atoms. There are a spread of Ni–Ni bond distances ranging from 2.50–3.03 Å. There are a spread of Ni–In bond distances ranging from 2.59–2.82 Å. In the second Ni site, Ni is bonded in a distorted q6 geometry to eight Ni and four In atoms. There are a spread of Ni–Ni bond distances ranging from 2.44–2.59 Å. There are a spread of Ni–In bond distances ranging from 2.72–2.86 Å. In the third Ni site, Ni is bonded in a 11-coordinate geometry to six Ni and five In atoms. There are a spread of Ni–Ni bond distances ranging from 2.54–2.76 Å. There are a spread of Ni–In bond distances ranging from 2.52–2.68 Å. In the fourth Ni site, Ni is bonded in a 5-coordinate geometry to six Ni and five In atoms. There are a spread of Ni–Ni bond distances ranging from 2.57–2.77 Å. There are a spread of Ni–In bond distances ranging from 2.56–2.66 Å. In the fifth Ni site, Ni is bonded in a 12-coordinate geometry to eight Ni and five In atoms. There are a spread of Ni–Ni bond distances ranging from 2.42–2.63 Å. There are a spread of Ni–In bond distances ranging from 2.63–2.99 Å. In the sixth Ni site, Ni is bonded to seven Ni and five In atoms to form distorted NiIn5Ni7 cuboctahedra that share corners with two equivalent NiIn4Ni8 cuboctahedra, an edgeedge with one NiIn5Ni7 cuboctahedra, and a faceface with one NiIn4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.45–2.53 Å. There are a spread of Ni–In bond distances ranging from 2.65–2.87 Å. In the seventh Ni site, Ni is bonded in a 3-coordinate geometry to nine Ni and four In atoms. There are a spread of Ni–Ni bond distances ranging from 2.51–3.02 Å. There are a spread of Ni–In bond distances ranging from 2.58–2.89 Å. In the eighth Ni site, Ni is bonded in a 12-coordinate geometry to seven Ni and five In atoms. There are a spread of Ni–Ni bond distances ranging from 2.48–2.55 Å. There are a spread of Ni–In bond distances ranging from 2.58–2.83 Å. In the ninth Ni site, Ni is bonded to eight Ni and four In atoms to form corner-sharing NiIn4Ni8 cuboctahedra. There are two shorter (2.48 Å) and two longer (2.57 Å) Ni–Ni bond lengths. There are two shorter (2.66 Å) and two longer (2.72 Å) Ni–In bond lengths. In the tenth Ni site, Ni is bonded in a 12-coordinate geometry to six Ni and six In atoms. The Ni–Ni bond length is 2.59 Å. There are a spread of Ni–In bond distances ranging from 2.65–2.89 Å. In the eleventh Ni site, Ni is bonded in a distorted q6 geometry to eight Ni and four In atoms. There are one shorter (2.49 Å) and one longer (2.56 Å) Ni–Ni bond lengths. There are a spread of Ni–In bond distances ranging from 2.73–2.82 Å. In the twelfth Ni site, Ni is bonded in a 12-coordinate geometry to six Ni and six In atoms. There are a spread of Ni–In bond distances ranging from 2.60–2.93 Å. In the thirteenth Ni site, Ni is bonded in a distorted q6 geometry to eight Ni and four In atoms. The Ni–Ni bond length is 2.49 Å. There are a spread of Ni–In bond distances ranging from 2.71–2.87 Å. In the fourteenth Ni site, Ni is bonded to eight Ni and four In atoms to form NiIn4Ni8 cuboctahedra that share corners with two equivalent NiIn4Ni8 cuboctahedra and faces with two equivalent NiIn5Ni7 cuboctahedra. There are two shorter (2.65 Å) and two longer (2.66 Å) Ni–In bond lengths. In the fifteenth Ni site, Ni is bonded in a 4-coordinate geometry to eight Ni and five In atoms. There are a spread of Ni–In bond distances ranging from 2.67–2.99 Å. There are six inequivalent In sites. In the first In site, In is bonded in a 11-coordinate geometry to eleven Ni atoms. In the second In site, In is bonded in a 11-coordinate geometry to eleven Ni atoms. In the third In site, In is bonded in a 12-coordinate geometry to eleven Ni and one In atom. The In–In bond length is 3.07 Å. In the fourth In site, In is bonded in a 11-coordinate geometry to eleven Ni atoms. In the fifth In site, In is bonded in a 11-coordinate geometry to eleven Ni atoms. In the sixth In site, In is bonded in a 11-coordinate geometry to eleven Ni atoms.