Materials Data on TaVCo by Materials Project

Abstract

TaVCo is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are eight inequivalent Ta sites. In the first Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, five V, and seven Co atoms. There are a spread of Ta–Ta bond distances ranging from 2.94–3.01 Å. There are a spread of Ta–V bond distances ranging from 2.88–2.93 Å. There are three shorter (2.78 Å) and four longer (2.89 Å) Ta–Co bond lengths. In the second Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, seven V, and five Co atoms. There are two shorter (3.01 Å) and one longer (3.12 Å) Ta–Ta bond lengths. There are a spread of Ta–V bond distances ranging from 2.86–2.93 Å. There are a spread of Ta–Co bond distances ranging from 2.83–2.87 Å. In the third Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, seven V, and five Co atoms. There are one shorter (2.94 Å) and two longer (3.01 Å) Ta–Ta bond lengths. There are a spread of Ta–V bond distances ranging from 2.86–2.93 Å. There are a spread of Ta–Co bond distances ranging from 2.83–2.87 Å. In the fourth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, five V, and seven Co atoms. Both Ta–Ta bond lengths are 3.01 Å. There are a spread of Ta–V bond distances ranging from 2.88–2.93 Å. There are three shorter (2.78 Å) and four longer (2.89 Å) Ta–Co bond lengths. In the fifth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, five V, and seven Co atoms. There are one shorter (2.94 Å) and one longer (2.96 Å) Ta–Ta bond lengths. There are a spread of Ta–V bond distances ranging from 2.88–2.93 Å. There are three shorter (2.78 Å) and four longer (2.89 Å) Ta–Co bond lengths. In the sixth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, seven V, and five Co atoms. The Ta–Ta bond length is 3.12 Å. There are a spread of Ta–V bond distances ranging from 2.86–2.93 Å. There are a spread of Ta–Co bond distances ranging from 2.83–2.87 Å. In the seventh Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, seven V, and five Co atoms. The Ta–Ta bond length is 2.94 Å. There are a spread of Ta–V bond distances ranging from 2.86–2.93 Å. There are a spread of Ta–Co bond distances ranging from 2.83–2.87 Å. In the eighth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, five V, and seven Co atoms. There are a spread of Ta–V bond distances ranging from 2.88–2.93 Å. There are three shorter (2.78 Å) and four longer (2.89 Å) Ta–Co bond lengths. There are three inequivalent V sites. In the first V site, V is bonded to six Ta and six Co atoms to form distorted VTa6Co6 cuboctahedra that share corners with four equivalent CoTa6V4Co2 cuboctahedra, corners with fourteen VTa6Co6 cuboctahedra, edges with six VTa6Co6 cuboctahedra, faces with four equivalent VTa6V4Co2 cuboctahedra, and faces with fourteen CoTa6V4Co2 cuboctahedra. There are a spread of V–Co bond distances ranging from 2.36–2.47 Å. In the second V site, V is bonded to six Ta, four V, and two equivalent Co atoms to form distorted VTa6V4Co2 cuboctahedra that share corners with eight VTa6Co6 cuboctahedra, corners with ten CoTa6V4Co2 cuboctahedra, edges with two equivalent VTa6V4Co2 cuboctahedra, edges with four equivalent CoTa6V2Co4 cuboctahedra, faces with eight CoTa6V4Co2 cuboctahedra, and faces with ten VTa6Co6 cuboctahedra. There are a spread of V–V bond distances ranging from 2.35–2.51 Å. Both V–Co bond lengths are 2.54 Å. In the third V site, V is bonded to six Ta, four equivalent V, and two equivalent Co atoms to form distorted VTa6V4Co2 cuboctahedra that share corners with six VTa6Co6 cuboctahedra, corners with twelve CoTa6V4Co2 cuboctahedra, edges with six VTa6Co6 cuboctahedra, faces with eight equivalent VTa6V4Co2 cuboctahedra, and faces with ten CoTa6V4Co2 cuboctahedra. Both V–Co bond lengths are 2.52 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six Ta, four V, and two equivalent Co atoms to form CoTa6V4Co2 cuboctahedra that share corners with four equivalent CoTa6V2Co4 cuboctahedra, corners with eight VTa6Co6 cuboctahedra, edges with six equivalent CoTa6V4Co2 cuboctahedra, faces with eight CoTa6V4Co2 cuboctahedra, and faces with twelve VTa6Co6 cuboctahedra. Both Co–Co bond lengths are 2.44 Å. In the second Co site, Co is bonded to six Ta, two equivalent V, and four Co atoms to form distorted CoTa6V2Co4 cuboctahedra that share corners with eight CoTa6V4Co2 cuboctahedra, corners with ten VTa6V4Co2 cuboctahedra, edges with two equivalent CoTa6V2Co4 cuboctahedra, edges with four equivalent VTa6V4Co2 cuboctahedra, faces with eight VTa6Co6 cuboctahedra, and faces with ten CoTa6V4Co2 cuboctahedra. There are one shorter (2.45 Å) and one longer (2.51 Å) Co–Co bond lengths.