Materials Data on NbCrFe by Materials Project

Abstract

CrFeNb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Nb sites. In the first Nb site, Nb is bonded in a 12-coordinate geometry to four Nb, seven Cr, and five Fe atoms. There are a spread of Nb–Nb bond distances ranging from 2.96–3.00 Å. There are a spread of Nb–Cr bond distances ranging from 2.84–2.88 Å. There are three shorter (2.76 Å) and two longer (2.84 Å) Nb–Fe bond lengths. In the second Nb site, Nb is bonded in a 12-coordinate geometry to four Nb, five Cr, and seven Fe atoms. The Nb–Nb bond length is 2.89 Å. There are a spread of Nb–Cr bond distances ranging from 2.81–2.86 Å. There are a spread of Nb–Fe bond distances ranging from 2.81–2.85 Å. In the third Nb site, Nb is bonded in a 12-coordinate geometry to four Nb, five Cr, and seven Fe atoms. There are two shorter (2.96 Å) and one longer (2.98 Å) Nb–Nb bond lengths. There are a spread of Nb–Cr bond distances ranging from 2.81–2.86 Å. There are a spread of Nb–Fe bond distances ranging from 2.81–2.85 Å. In the fourth Nb site, Nb is bonded in a 12-coordinate geometry to four Nb, seven Cr, and five Fe atoms. The Nb–Nb bond length is 2.98 Å. There are a spread of Nb–Cr bond distances ranging from 2.84–2.88 Å. There are three shorter (2.76 Å) and two longer (2.84 Å) Nb–Fe bond lengths. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to six Nb, two equivalent Cr, and four Fe atoms to form distorted CrNb6Cr2Fe4 cuboctahedra that share corners with four equivalent CrNb6Cr4Fe2 cuboctahedra, corners with eight FeNb6Cr6 cuboctahedra, edges with six equivalent CrNb6Cr2Fe4 cuboctahedra, faces with eight CrNb6Cr2Fe4 cuboctahedra, and faces with twelve FeNb6Cr6 cuboctahedra. Both Cr–Cr bond lengths are 2.48 Å. There are a spread of Cr–Fe bond distances ranging from 2.36–2.48 Å. In the second Cr site, Cr is bonded to six Nb, four Cr, and two equivalent Fe atoms to form distorted CrNb6Cr4Fe2 cuboctahedra that share corners with eight CrNb6Cr2Fe4 cuboctahedra, corners with ten FeNb6Cr2Fe4 cuboctahedra, edges with two equivalent CrNb6Cr4Fe2 cuboctahedra, edges with four equivalent FeNb6Cr2Fe4 cuboctahedra, faces with eight FeNb6Cr6 cuboctahedra, and faces with ten CrNb6Cr2Fe4 cuboctahedra. There are one shorter (2.36 Å) and one longer (2.47 Å) Cr–Cr bond lengths. There are one shorter (2.38 Å) and one longer (2.51 Å) Cr–Fe bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six Nb and six Cr atoms to form FeNb6Cr6 cuboctahedra that share corners with four equivalent CrNb6Cr2Fe4 cuboctahedra, corners with fourteen FeNb6Cr6 cuboctahedra, edges with six FeNb6Cr6 cuboctahedra, faces with four equivalent FeNb6Cr2Fe4 cuboctahedra, and faces with fourteen CrNb6Cr2Fe4 cuboctahedra. In the second Fe site, Fe is bonded to six Nb, two equivalent Cr, and four Fe atoms to form distorted FeNb6Cr2Fe4 cuboctahedra that share corners with eight FeNb6Cr6 cuboctahedra, corners with ten CrNb6Cr2Fe4 cuboctahedra, edges with two equivalent FeNb6Cr2Fe4 cuboctahedra, edges with four equivalent CrNb6Cr4Fe2 cuboctahedra, faces with eight CrNb6Cr2Fe4 cuboctahedra, and faces with ten FeNb6Cr6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.35–2.51 Å. In the third Fe site, Fe is bonded to six Nb, two equivalent Cr, and four equivalent Fe atoms to form distorted FeNb6Cr2Fe4 cuboctahedra that share corners with six FeNb6Cr6 cuboctahedra, corners with twelve CrNb6Cr2Fe4 cuboctahedra, edges with six FeNb6Cr6 cuboctahedra, faces with eight equivalent FeNb6Cr2Fe4 cuboctahedra, and faces with ten CrNb6Cr2Fe4 cuboctahedra.