DOI: 10.17188/1708406
title: Materials Data on V3Ni2 by Materials Project

description: Ni2V3 is beta Uranium-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are seven inequivalent V sites. In the first V site, V is bonded in a 8-coordinate geometry to six V and six Ni atoms. There are a spread of V–V bond distances ranging from 2.27–2.94 Å. There are a spread of V–Ni bond distances ranging from 2.55–2.77 Å. In the second V site, V is bonded in a 8-coordinate geometry to six V and six Ni atoms. There are a spread of V–V bond distances ranging from 2.27–2.94 Å. There are a spread of V–Ni bond distances ranging from 2.55–2.78 Å. In the third V site, V is bonded in a 1-coordinate geometry to eight V and seven Ni atoms. There are one shorter (2.46 Å) and one longer (2.64 Å) V–V bond lengths. There are a spread of V–Ni bond distances ranging from 2.48–2.72 Å. In the fourth V site, V is bonded in a 9-coordinate geometry to nine V and six Ni atoms. There are a spread of V–V bond distances ranging from 2.47–2.76 Å. There are four shorter (2.69 Å) and two longer (2.70 Å) V–Ni bond lengths. In the fifth V site, V is bonded in a 6-coordinate geometry to two V and four Ni atoms. The V–V bond length is 2.34 Å. There are a spread of V–Ni bond distances ranging from 2.51–2.55 Å. In the sixth V site, V is bonded in a 6-coordinate geometry to two V and four Ni atoms. The V–V bond length is 2.34 Å. There are a spread of V–Ni bond distances ranging from 2.52–2.58 Å. In the seventh V site, V is bonded in a 10-coordinate geometry to six V and eight Ni atoms. The V–V bond length is 2.25 Å. There are a spread of V–Ni bond distances ranging from 2.52–2.85 Å. There are seven inequivalent Ni sites. In the first Ni site, Ni is bonded to eight V and four Ni atoms to form a mixture of face, edge, and corner-sharing NiV8Ni4 cuboctahedra. There are two shorter (2.39 Å) and two longer (2.40 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to eight V and four Ni atoms to form NiV8Ni4 cuboctahedra that share corners with sixteen NiV8Ni4 cuboctahedra, edges with two equivalent NiV8Ni4 cuboctahedra, and faces with four NiV10Ni2 cuboctahedra. There are two shorter (2.37 Å) and two longer (2.40 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to eight V and four Ni atoms to form a mixture of face, edge, and corner-sharing NiV8Ni4 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.45–2.54 Å. In the fourth Ni site, Ni is bonded to ten V and two Ni atoms to form NiV10Ni2 cuboctahedra that share corners with eleven NiV8Ni4 cuboctahedra, edges with three equivalent NiV10Ni2 cuboctahedra, and faces with seven NiV8Ni4 cuboctahedra. The Ni–Ni bond length is 2.46 Å. In the fifth Ni site, Ni is bonded to ten V and two Ni atoms to form NiV10Ni2 cuboctahedra that share corners with eleven NiV8Ni4 cuboctahedra, edges with three equivalent NiV10Ni2 cuboctahedra, and faces with seven NiV8Ni4 cuboctahedra. In the sixth Ni site, Ni is bonded to eight V and four Ni atoms to form a mixture of face, edge, and corner-sharing NiV8Ni4 cuboctahedra. Both Ni–Ni bond lengths are 2.53 Å. In the seventh Ni site, Ni is bonded in a 1-coordinate geometry to nine V and five Ni atoms. The Ni–Ni bond length is 2.47 Å.