Materials Data on Zr3(VNi2)2 by Materials Project

Abstract

Zr3(VNi2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, four V, and eight Ni atoms. There are a spread of Zr–Zr bond distances ranging from 3.06–3.09 Å. There are a spread of Zr–V bond distances ranging from 2.95–3.01 Å. There are a spread of Zr–Ni bond distances ranging from 2.80–3.03 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five V, and seven Ni atoms. The Zr–Zr bond length is 3.15 Å. There are a spread of Zr–V bond distances ranging from 2.93–3.01 Å. There are a spread of Zr–Ni bond distances ranging from 2.88–3.03 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, three equivalent V, and nine Ni atoms. There are a spread of Zr–Zr bond distances ranging from 3.05–3.14 Å. There are a spread of Zr–V bond distances ranging from 2.96–2.99 Å. There are a spread of Zr–Ni bond distances ranging from 2.84–3.02 Å. There are three inequivalent V sites. In the first V site, V is bonded to six Zr, two equivalent V, and four Ni atoms to form distorted VZr6V2Ni4 cuboctahedra that share corners with six VZr6V2Ni4 cuboctahedra, corners with twelve NiZr6V2Ni4 cuboctahedra, edges with six VZr6V2Ni4 cuboctahedra, faces with four equivalent VZr6V2Ni4 cuboctahedra, and faces with fourteen NiZr6V2Ni4 cuboctahedra. Both V–V bond lengths are 2.47 Å. There are two shorter (2.51 Å) and two longer (2.52 Å) V–Ni bond lengths. In the second V site, V is bonded to six Zr and six Ni atoms to form distorted VZr6Ni6 cuboctahedra that share corners with eight VZr6V2Ni4 cuboctahedra, corners with ten NiZr6V2Ni4 cuboctahedra, edges with six VZr6V2Ni4 cuboctahedra, a faceface with one VZr6V2Ni4 cuboctahedra, and faces with seventeen NiZr6V2Ni4 cuboctahedra. There are a spread of V–Ni bond distances ranging from 2.45–2.51 Å. In the third V site, V is bonded to six Zr, two equivalent V, and four Ni atoms to form VZr6V2Ni4 cuboctahedra that share corners with eight VZr6Ni6 cuboctahedra, corners with ten NiZr6V2Ni4 cuboctahedra, edges with two equivalent VZr6V2Ni4 cuboctahedra, edges with four equivalent NiZr6V2Ni4 cuboctahedra, faces with six VZr6V2Ni4 cuboctahedra, and faces with twelve NiZr6V3Ni3 cuboctahedra. There are two shorter (2.55 Å) and two longer (2.56 Å) V–Ni bond lengths. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded to six Zr, two equivalent V, and four Ni atoms to form distorted NiZr6V2Ni4 cuboctahedra that share corners with five VZr6V2Ni4 cuboctahedra, corners with thirteen NiZr6V2Ni4 cuboctahedra, edges with two equivalent VZr6V2Ni4 cuboctahedra, edges with four equivalent NiZr6V2Ni4 cuboctahedra, faces with six VZr6V2Ni4 cuboctahedra, and faces with twelve NiZr6V3Ni3 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.52–2.57 Å. In the second Ni site, Ni is bonded to six Zr, three V, and three Ni atoms to form distorted NiZr6V3Ni3 cuboctahedra that share corners with six VZr6V2Ni4 cuboctahedra, corners with twelve NiZr6V2Ni4 cuboctahedra, edges with six equivalent NiZr6V3Ni3 cuboctahedra, faces with nine VZr6V2Ni4 cuboctahedra, and faces with nine NiZr6V2Ni4 cuboctahedra. There are one shorter (2.54 Å) and one longer (2.55 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to six equivalent Zr, two equivalent V, and four Ni atoms to form NiZr6V2Ni4 cuboctahedra that share corners with four equivalent VZr6Ni6 cuboctahedra, corners with fourteen NiZr6V2Ni4 cuboctahedra, edges with six equivalent NiZr6V2Ni4 cuboctahedra, faces with six equivalent VZr6Ni6 cuboctahedra, and faces with twelve NiZr6V2Ni4 cuboctahedra. Both Ni–Ni bond lengths are 2.54 Å. In the fourth Ni site, Ni is bonded to six Zr, four V, and two equivalent Ni atoms to form NiZr6V4Ni2 cuboctahedra that share corners with four equivalent VZr6Ni6 cuboctahedra, corners with fourteen NiZr6V2Ni4 cuboctahedra, edges with six NiZr6V2Ni4 cuboctahedra, faces with eight NiZr6V2Ni4 cuboctahedra, and faces with ten VZr6V2Ni4 cuboctahedra. In the fifth Ni site, Ni is bonded to six Zr, two equivalent V, and four Ni atoms to form distorted NiZr6V2Ni4 cuboctahedra that share corners with six VZr6V2Ni4 cuboctahedra, corners with twelve NiZr6V2Ni4 cuboctahedra, edges with six NiZr6V2Ni4 cuboctahedra, faces with seven VZr6V2Ni4 cuboctahedra, and faces with eleven NiZr6V2Ni4 cuboctahedra.