Materials Data on Ga3Ni13Ge6 by Materials Project

Abstract

Ga3Ge6Ni13 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 in a 11-coordinate geometry to five Ni, one Ga, and five Ge atoms. There are a spread of Ni–Ni bond distances ranging from 2.54–2.68 Å. The Ni–Ga bond length is 2.51 Å. There are a spread of Ni–Ge bond distances ranging from 2.39–2.64 Å. In the second Ni site, Ni is bonded to six Ni, two equivalent Ga, and four Ge atoms to form a mixture of distorted edge, corner, and face-sharing NiGa2Ni6Ge4 cuboctahedra. There are two shorter (2.52 Å) and two longer (2.66 Å) Ni–Ni bond lengths. Both Ni–Ga bond lengths are 2.49 Å. There are two shorter (2.43 Å) and two longer (2.54 Å) Ni–Ge bond lengths. In the third Ni site, Ni is bonded in a 11-coordinate geometry to five Ni, three Ga, and three Ge atoms. There are a spread of Ni–Ni bond distances ranging from 2.56–2.65 Å. There are a spread of Ni–Ga bond distances ranging from 2.48–2.59 Å. There are a spread of Ni–Ge bond distances ranging from 2.34–2.47 Å. In the fourth Ni site, Ni is bonded to six Ni, two equivalent Ga, and four Ge atoms to form a mixture of distorted edge, corner, and face-sharing NiGa2Ni6Ge4 cuboctahedra. There are two shorter (2.52 Å) and two longer (2.69 Å) Ni–Ni bond lengths. Both Ni–Ga bond lengths are 2.49 Å. There are two shorter (2.44 Å) and two longer (2.54 Å) Ni–Ge bond lengths. In the fifth Ni site, Ni is bonded to six Ni, two equivalent Ga, and four Ge atoms to form a mixture of distorted edge, corner, and face-sharing NiGa2Ni6Ge4 cuboctahedra. Both Ni–Ga bond lengths are 2.50 Å. There are two shorter (2.51 Å) and two longer (2.62 Å) Ni–Ge bond lengths. In the sixth Ni site, Ni is bonded in a 4-coordinate geometry to six Ni, two Ga, and five Ge atoms. There are a spread of Ni–Ni bond distances ranging from 2.54–2.65 Å. There are one shorter (2.50 Å) and one longer (2.94 Å) Ni–Ga bond lengths. There are a spread of Ni–Ge bond distances ranging from 2.45–2.86 Å. In the seventh Ni site, Ni is bonded to six Ni, one Ga, and five Ge atoms to form a mixture of distorted edge, corner, and face-sharing NiGaNi6Ge5 cuboctahedra. There are one shorter (2.61 Å) and one longer (2.62 Å) Ni–Ni bond lengths. The Ni–Ga bond length is 2.52 Å. There are a spread of Ni–Ge bond distances ranging from 2.49–2.65 Å. In the eighth Ni site, Ni is bonded in a 6-coordinate geometry to five Ni, two Ga, and four Ge atoms. There are one shorter (2.48 Å) and one longer (2.50 Å) Ni–Ga bond lengths. There are a spread of Ni–Ge bond distances ranging from 2.37–2.59 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to eight Ni atoms. In the second Ga site, Ga is bonded in a 7-coordinate geometry to eight Ni atoms. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to nine Ni atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to ten Ni atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to nine Ni atoms.