Materials Data on Ta6V3Co3C2 by Materials Project

Abstract

Ta6V3Co3C2 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 Co, and two equivalent C atoms. There are two shorter (2.93 Å) and two longer (2.95 Å) Ta–V bond lengths. Both Ta–Co bond lengths are 2.79 Å. Both Ta–C bond lengths are 2.20 Å. In the second Ta site, Ta is bonded in a distorted bent 150 degrees geometry to two equivalent V, four Co, and two equivalent C atoms. Both Ta–V bond lengths are 2.91 Å. There are two shorter (2.81 Å) and two longer (2.93 Å) Ta–Co bond lengths. Both Ta–C bond lengths are 2.16 Å. In the third Ta site, Ta is bonded in a distorted bent 150 degrees geometry to three V, three Co, and two C atoms. There are a spread of Ta–V bond distances ranging from 2.92–2.95 Å. There are a spread of Ta–Co bond distances ranging from 2.79–2.95 Å. There are one shorter (2.18 Å) and one longer (2.19 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 Co, and two equivalent C atoms. Both Ta–V bond lengths are 2.91 Å. There are two shorter (2.79 Å) and two longer (2.96 Å) Ta–Co bond lengths. Both Ta–C bond lengths are 2.16 Å. In the fifth Ta site, Ta is bonded in a distorted bent 150 degrees geometry to four V, two equivalent Co, and two equivalent C atoms. There are two shorter (2.78 Å) and two longer (2.96 Å) Ta–V bond lengths. Both Ta–Co bond lengths are 2.92 Å. Both Ta–C bond lengths are 2.19 Å. In the sixth Ta site, Ta is bonded in a distorted bent 150 degrees geometry to three V, three Co, and two C atoms. There are a spread of Ta–V bond distances ranging from 2.77–2.94 Å. There are a spread of Ta–Co bond distances ranging from 2.79–2.95 Å. Both Ta–C bond lengths are 2.17 Å. There are three inequivalent V sites. In the first V site, V is bonded to six Ta, one V, and five Co atoms to form distorted VTa6VCo5 cuboctahedra that share corners with three equivalent VTa6V4Co2 cuboctahedra, edges with six CTa6 octahedra, and faces with eight VTa6VCo5 cuboctahedra. The V–V bond length is 2.52 Å. There are a spread of V–Co bond distances ranging from 2.41–2.48 Å. In the second V site, V is bonded to six Ta, two equivalent V, and four Co atoms to form distorted VTa6V2Co4 cuboctahedra that share edges with six CTa6 octahedra and faces with eight VTa6VCo5 cuboctahedra. Both V–V bond lengths are 2.54 Å. There are a spread of V–Co bond distances ranging from 2.40–2.53 Å. In the third V site, V is bonded to six Ta, four V, and two equivalent Co atoms to form distorted VTa6V4Co2 cuboctahedra that share corners with four VTa6VCo5 cuboctahedra, corners with three equivalent CTa6 octahedra, faces with five VTa6VCo5 cuboctahedra, and faces with three CTa6 octahedra. The corner-sharing octahedra tilt angles range from 42–44°. The V–V bond length is 2.62 Å. Both V–Co bond lengths are 2.61 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to six Ta, five V, and one Co atom. The Co–Co bond length is 2.58 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to six Ta, three V, and three Co atoms. All Co–Co bond lengths are 2.56 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to six Ta, three V, and three Co atoms. The Co–Co bond length is 2.57 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 VTa6V4Co2 cuboctahedra, corners with six CTa6 octahedra, edges with six VTa6VCo5 cuboctahedra, and a faceface with one VTa6V4Co2 cuboctahedra. The corner-sharing octahedra tilt angles range from 41–42°. In the second C site, C is bonded to six Ta atoms to form CTa6 octahedra that share corners with six CTa6 octahedra, edges with six VTa6VCo5 cuboctahedra, and faces with two equivalent VTa6V4Co2 cuboctahedra. The corner-sharing octahedra tilt angles range from 41–43°.