DOI: 10.17188/1749258
title: Materials Data on NbVNi by Materials Project

description: NbVNi is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Nb sites. In the first Nb site, Nb is bonded in a 12-coordinate geometry to four Nb, five V, and seven Ni atoms. There are a spread of Nb–Nb bond distances ranging from 2.97–3.01 Å. There are a spread of Nb–V bond distances ranging from 2.86–2.93 Å. There are a spread of Nb–Ni bond distances ranging from 2.76–2.97 Å. In the second Nb site, Nb is bonded in a 5-coordinate geometry to four Nb, seven V, and five Ni atoms. The Nb–Nb bond length is 3.16 Å. There are a spread of Nb–V bond distances ranging from 2.87–2.96 Å. There are a spread of Nb–Ni bond distances ranging from 2.80–2.93 Å. In the third Nb site, Nb is bonded in a 5-coordinate geometry to four Nb, seven V, and five Ni atoms. There are two shorter (2.99 Å) and one longer (3.01 Å) Nb–Nb bond lengths. There are a spread of Nb–V bond distances ranging from 2.87–2.96 Å. There are a spread of Nb–Ni bond distances ranging from 2.80–2.93 Å. In the fourth Nb site, Nb is bonded in a 12-coordinate geometry to four Nb, five V, and seven Ni atoms. The Nb–Nb bond length is 3.01 Å. There are a spread of Nb–V bond distances ranging from 2.86–2.93 Å. There are a spread of Nb–Ni bond distances ranging from 2.76–2.97 Å. In the fifth Nb site, Nb is bonded in a 5-coordinate geometry to four Nb, seven V, and five Ni atoms. There are two shorter (2.99 Å) and one longer (3.16 Å) Nb–Nb bond lengths. There are a spread of Nb–V bond distances ranging from 2.87–2.96 Å. There are a spread of Nb–Ni bond distances ranging from 2.80–2.93 Å. In the sixth Nb site, Nb is bonded in a 12-coordinate geometry to four Nb, five V, and seven Ni atoms. The Nb–Nb bond length is 2.97 Å. There are a spread of Nb–V bond distances ranging from 2.86–2.93 Å. There are a spread of Nb–Ni bond distances ranging from 2.76–2.97 Å. There are three inequivalent V sites. In the first V site, V is bonded in a 12-coordinate geometry to six Nb and six Ni atoms. There are a spread of V–Ni bond distances ranging from 2.40–2.47 Å. In the second V site, V is bonded to six Nb, four V, and two equivalent Ni atoms to form distorted VNb6V4Ni2 cuboctahedra that share corners with four equivalent VNb6V4Ni2 cuboctahedra, corners with ten NiNb6V4Ni2 cuboctahedra, edges with two equivalent VNb6V4Ni2 cuboctahedra, edges with four equivalent NiNb6V2Ni4 cuboctahedra, faces with eight VNb6V4Ni2 cuboctahedra, and faces with eight NiNb6V4Ni2 cuboctahedra. There are a spread of V–V bond distances ranging from 2.38–2.52 Å. Both V–Ni bond lengths are 2.51 Å. In the third V site, V is bonded to six Nb, four equivalent V, and two equivalent Ni atoms to form distorted VNb6V4Ni2 cuboctahedra that share corners with four equivalent VNb6V4Ni2 cuboctahedra, corners with twelve NiNb6V4Ni2 cuboctahedra, edges with two equivalent VNb6V4Ni2 cuboctahedra, faces with eight equivalent VNb6V4Ni2 cuboctahedra, and faces with ten NiNb6V4Ni2 cuboctahedra. Both V–Ni bond lengths are 2.53 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to six Nb, four V, and two equivalent Ni atoms to form distorted NiNb6V4Ni2 cuboctahedra that share corners with four equivalent NiNb6V2Ni4 cuboctahedra, corners with six VNb6V4Ni2 cuboctahedra, edges with six equivalent NiNb6V4Ni2 cuboctahedra, faces with eight NiNb6V4Ni2 cuboctahedra, and faces with nine VNb6V4Ni2 cuboctahedra. Both Ni–Ni bond lengths are 2.47 Å. In the second Ni site, Ni is bonded to six Nb, two equivalent V, and four Ni atoms to form distorted NiNb6V2Ni4 cuboctahedra that share corners with eight NiNb6V4Ni2 cuboctahedra, corners with ten VNb6V4Ni2 cuboctahedra, edges with two equivalent NiNb6V2Ni4 cuboctahedra, edges with four equivalent VNb6V4Ni2 cuboctahedra, faces with four VNb6V4Ni2 cuboctahedra, and faces with ten NiNb6V4Ni2 cuboctahedra. There are one shorter (2.40 Å) and one longer (2.50 Å) Ni–Ni bond lengths.