Materials Data on Ta6V3Ni3C2 by Materials Project

Abstract

Ta6V3Ni3C2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded in a 2-coordinate geometry to four V, two equivalent Ni, and two equivalent C atoms. There are two shorter (2.93 Å) and two longer (2.97 Å) Ta–V bond lengths. Both Ta–Ni bond lengths are 2.78 Å. Both Ta–C bond lengths are 2.19 Å. In the second Ta site, Ta is bonded in a distorted bent 150 degrees geometry to four Ni and two equivalent C atoms. There are two shorter (2.80 Å) and two longer (2.99 Å) Ta–Ni bond lengths. Both Ta–C bond lengths are 2.15 Å. In the third Ta site, Ta is bonded in a distorted bent 150 degrees geometry to two V, three Ni, and two C atoms. There are one shorter (2.94 Å) and one longer (2.95 Å) Ta–V bond lengths. There are a spread of Ta–Ni bond distances ranging from 2.78–2.98 Å. There are one shorter (2.17 Å) and one longer (2.18 Å) Ta–C bond lengths. In the fourth Ta site, Ta is bonded in a distorted bent 150 degrees geometry to two equivalent V, four Ni, and two equivalent C atoms. Both Ta–V bond lengths are 2.94 Å. There are two shorter (2.81 Å) and two longer (3.02 Å) Ta–Ni bond lengths. Both Ta–C bond lengths are 2.15 Å. In the fifth Ta site, Ta is bonded in a distorted bent 150 degrees geometry to two equivalent V, two equivalent Ni, and two equivalent C atoms. Both Ta–V bond lengths are 2.77 Å. Both Ta–Ni bond lengths are 2.95 Å. Both Ta–C bond lengths are 2.17 Å. In the sixth Ta site, Ta is bonded in a distorted bent 150 degrees geometry to two V, three Ni, and two C atoms. There are one shorter (2.78 Å) and one longer (2.98 Å) Ta–V bond lengths. There are one shorter (2.80 Å) and two longer (2.96 Å) Ta–Ni bond lengths. There are one shorter (2.16 Å) and one longer (2.17 Å) Ta–C bond lengths. 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 2.54 Å. There are a spread of V–Ni bond distances ranging from 2.39–2.47 Å. In the second V site, V is bonded to six Ta, two equivalent V, and four Ni atoms to form distorted VTa6V2Ni4 cuboctahedra that share corners with three equivalent NiTa6V5Ni cuboctahedra, edges with six CTa6 octahedra, faces with two equivalent NiTa6V5Ni cuboctahedra, and faces with four VTa6V2Ni4 cuboctahedra. Both V–V bond lengths are 2.53 Å. There are a spread of V–Ni bond distances ranging from 2.41–2.50 Å. In the third V site, V is bonded to six Ta, four V, and two equivalent Ni atoms to form distorted VTa6V4Ni2 cuboctahedra that share a cornercorner with one VTa6V4Ni2 cuboctahedra, corners with two equivalent NiTa6V5Ni cuboctahedra, corners with three equivalent CTa6 octahedra, faces with two equivalent NiTa6V5Ni cuboctahedra, faces with three VTa6V2Ni4 cuboctahedra, and faces with three CTa6 octahedra. The corner-sharing octahedra tilt angles range from 42–44°. The V–V bond length is 2.64 Å. Both V–Ni bond lengths are 2.59 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six Ta, five V, and one Ni atom to form distorted NiTa6V5Ni cuboctahedra that share a cornercorner with one NiTa6V5Ni cuboctahedra, corners with five VTa6V2Ni4 cuboctahedra, corners with three equivalent CTa6 octahedra, a faceface with one NiTa6V5Ni cuboctahedra, faces with four VTa6V2Ni4 cuboctahedra, and faces with three CTa6 octahedra. The corner-sharing octahedra tilt angles range from 44–46°. The Ni–Ni bond length is 2.52 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to six Ta, three V, and three Ni atoms. There are one shorter (2.56 Å) and two longer (2.57 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a 12-coordinate geometry to six Ta, three V, and three Ni atoms. The Ni–Ni bond length is 2.59 Å. There are two inequivalent C sites. In the first C site, C is bonded to six Ta atoms to form CTa6 octahedra that share corners with three equivalent VTa6V4Ni2 cuboctahedra, corners with six CTa6 octahedra, edges with four equivalent VTa6V2Ni4 cuboctahedra, a faceface with one VTa6V4Ni2 cuboctahedra, and faces with two equivalent NiTa6V5Ni cuboctahedra. The corner-sharing octahedra tilt angles range from 38–42°. In the second C site, C is bonded to six Ta atoms to form CTa6 octahedra that share corners with three equivalent NiTa6V5Ni cuboctahedra, corners with six CTa6 octahedra, edges with two equivalent VTa6V2Ni4 cuboctahedra, a faceface with one NiTa6V5Ni cuboctahedra, and faces with two equivalent VTa6V4Ni2 cuboctahedra. The corner-sharing octahedra tilt angles range from 37–42°.