Materials Data on Ta2Fe by Materials Project

Abstract

Ta2Fe crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded to six Ta and six equivalent Fe atoms to form distorted TaTa6Fe6 cuboctahedra that share corners with eighteen equivalent FeTa9Fe3 cuboctahedra, edges with eighteen TaTa6Fe6 cuboctahedra, faces with six equivalent FeTa9Fe3 cuboctahedra, and faces with fourteen TaTa6Fe6 cuboctahedra. There are two shorter (2.91 Å) and four longer (2.92 Å) Ta–Ta bond lengths. There are four shorter (2.80 Å) and two longer (2.82 Å) Ta–Fe bond lengths. In the second Ta site, Ta is bonded to eight Ta and four equivalent Fe atoms to form distorted TaTa8Fe4 cuboctahedra that share corners with twelve TaTa8Fe4 cuboctahedra, edges with eight equivalent FeTa9Fe3 cuboctahedra, edges with sixteen TaTa6Fe6 cuboctahedra, faces with eight equivalent FeTa9Fe3 cuboctahedra, and faces with ten TaTa6Fe6 cuboctahedra. There are a spread of Ta–Ta bond distances ranging from 2.76–2.88 Å. All Ta–Fe bond lengths are 2.88 Å. In the third Ta site, Ta is bonded to eight Ta and four equivalent Fe atoms to form distorted TaTa8Fe4 cuboctahedra that share corners with twelve TaTa8Fe4 cuboctahedra, edges with eight equivalent FeTa9Fe3 cuboctahedra, edges with sixteen TaTa6Fe6 cuboctahedra, faces with eight equivalent FeTa9Fe3 cuboctahedra, and faces with ten TaTa6Fe6 cuboctahedra. There are a spread of Ta–Ta bond distances ranging from 2.76–2.92 Å. All Ta–Fe bond lengths are 2.88 Å. In the fourth Ta site, Ta is bonded to eight Ta and four equivalent Fe atoms to form distorted TaTa8Fe4 cuboctahedra that share corners with twelve TaTa8Fe4 cuboctahedra, edges with eight equivalent FeTa9Fe3 cuboctahedra, edges with sixteen TaTa6Fe6 cuboctahedra, faces with eight equivalent FeTa9Fe3 cuboctahedra, and faces with ten TaTa6Fe6 cuboctahedra. The Ta–Ta bond length is 2.90 Å. All Ta–Fe bond lengths are 2.88 Å. In the fifth Ta site, Ta is bonded to eight Ta and four equivalent Fe atoms to form distorted TaTa8Fe4 cuboctahedra that share corners with twelve TaTa8Fe4 cuboctahedra, edges with eight equivalent FeTa9Fe3 cuboctahedra, edges with sixteen TaTa6Fe6 cuboctahedra, faces with eight equivalent FeTa9Fe3 cuboctahedra, and faces with ten TaTa6Fe6 cuboctahedra. There are two shorter (2.76 Å) and one longer (2.90 Å) Ta–Ta bond lengths. All Ta–Fe bond lengths are 2.88 Å. In the sixth Ta site, Ta is bonded to eight Ta and four equivalent Fe atoms to form distorted TaTa8Fe4 cuboctahedra that share corners with twelve TaTa8Fe4 cuboctahedra, edges with eight equivalent FeTa9Fe3 cuboctahedra, edges with sixteen TaTa6Fe6 cuboctahedra, faces with eight equivalent FeTa9Fe3 cuboctahedra, and faces with ten TaTa6Fe6 cuboctahedra. There are a spread of Ta–Ta bond distances ranging from 2.76–2.92 Å. All Ta–Fe bond lengths are 2.88 Å. Fe is bonded to nine Ta and three equivalent Fe atoms to form distorted FeTa9Fe3 cuboctahedra that share corners with nine equivalent TaTa6Fe6 cuboctahedra, corners with nine equivalent FeTa9Fe3 cuboctahedra, edges with six equivalent FeTa9Fe3 cuboctahedra, edges with twelve TaTa8Fe4 cuboctahedra, faces with five equivalent FeTa9Fe3 cuboctahedra, and faces with fifteen TaTa6Fe6 cuboctahedra. There are two shorter (2.80 Å) and one longer (2.83 Å) Fe–Fe bond lengths.