DOI: 10.17188/1705325
title: Materials Data on Nb6V3Ni3C2 by Materials Project

description: Nb6V3Ni3C2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are six inequivalent Nb sites. In the first Nb site, Nb is bonded in a 2-coordinate geometry to two equivalent V, two equivalent Ni, and two equivalent C atoms. Both Nb–V bond lengths are 2.94 Å. Both Nb–Ni bond lengths are 2.81 Å. Both Nb–C bond lengths are 2.20 Å. In the second Nb site, Nb is bonded in a distorted bent 150 degrees geometry to four Ni and two equivalent C atoms. There are two shorter (2.83 Å) and two longer (3.01 Å) Nb–Ni bond lengths. Both Nb–C bond lengths are 2.17 Å. In the third Nb site, Nb is bonded in a distorted bent 150 degrees geometry to one V, three Ni, and two C atoms. The Nb–V bond length is 2.95 Å. There are a spread of Nb–Ni bond distances ranging from 2.82–2.99 Å. There are one shorter (2.18 Å) and one longer (2.20 Å) Nb–C bond lengths. In the fourth Nb site, Nb is bonded in a distorted bent 150 degrees geometry to four Ni and two equivalent C atoms. There are two shorter (2.83 Å) and two longer (3.04 Å) Nb–Ni bond lengths. Both Nb–C bond lengths are 2.16 Å. In the fifth Nb site, Nb is bonded in a distorted bent 150 degrees geometry to two equivalent V, two equivalent Ni, and two equivalent C atoms. Both Nb–V bond lengths are 2.78 Å. Both Nb–Ni bond lengths are 2.95 Å. Both Nb–C bond lengths are 2.18 Å. In the sixth Nb site, Nb is bonded in a distorted bent 150 degrees geometry to one V, three Ni, and two C atoms. The Nb–V bond length is 2.80 Å. There are one shorter (2.82 Å) and two longer (2.97 Å) Nb–Ni bond lengths. Both Nb–C bond lengths are 2.18 Å. There are three inequivalent V sites. In the first V site, V is bonded in a 12-coordinate geometry to one V and five Ni atoms. The V–V bond length is 2.55 Å. There are a spread of V–Ni bond distances ranging from 2.40–2.48 Å. In the second V site, V is bonded in a 12-coordinate geometry to two equivalent V and four Ni atoms. Both V–V bond lengths are 2.54 Å. There are a spread of V–Ni bond distances ranging from 2.42–2.49 Å. In the third V site, V is bonded in a 12-coordinate geometry to six Nb, four V, and two equivalent Ni atoms. The V–V bond length is 2.66 Å. Both V–Ni bond lengths are 2.60 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six Nb, five V, and one Ni atom to form distorted NiNb6V5Ni cuboctahedra that share a cornercorner with one NiNb6V5Ni cuboctahedra, corners with three equivalent CNb6 octahedra, faces with five NiNb6V5Ni cuboctahedra, and faces with three CNb6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. The Ni–Ni bond length is 2.51 Å. In the second Ni site, Ni is bonded to six Nb, three V, and three Ni atoms to form distorted NiNb6V3Ni3 cuboctahedra that share a cornercorner with one NiNb6V3Ni3 cuboctahedra, corners with three equivalent CNb6 octahedra, faces with five NiNb6V5Ni cuboctahedra, and faces with three CNb6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are one shorter (2.54 Å) and two longer (2.55 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a 12-coordinate geometry to six Nb, three V, and three Ni atoms. The Ni–Ni bond length is 2.58 Å. There are two inequivalent C sites. In the first C site, C is bonded to six Nb atoms to form CNb6 octahedra that share corners with three equivalent NiNb6V3Ni3 cuboctahedra, corners with six CNb6 octahedra, and faces with three NiNb6V5Ni cuboctahedra. The corner-sharing octahedra tilt angles range from 38–43°. In the second C site, C is bonded to six Nb atoms to form CNb6 octahedra that share corners with three equivalent NiNb6V5Ni cuboctahedra, corners with six CNb6 octahedra, and faces with three NiNb6V5Ni cuboctahedra. The corner-sharing octahedra tilt angles range from 37–43°.