Materials Data on NbCrGa by Materials Project

Abstract

NbCrGa is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to four Nb, seven Cr, and five Ga atoms. There are a spread of Nb–Nb bond distances ranging from 2.95–3.13 Å. There are a spread of Nb–Cr bond distances ranging from 2.88–3.01 Å. There are a spread of Nb–Ga bond distances ranging from 2.90–2.92 Å. In the second Nb site, Nb is bonded in a 1-coordinate geometry to four Nb, five Cr, and seven Ga atoms. The Nb–Nb bond length is 3.20 Å. There are a spread of Nb–Cr bond distances ranging from 2.81–3.14 Å. There are a spread of Nb–Ga bond distances ranging from 2.79–3.04 Å. In the third Nb site, Nb is bonded in a 6-coordinate geometry to four Nb, seven Cr, and five Ga atoms. There are two shorter (3.05 Å) and one longer (3.13 Å) Nb–Nb bond lengths. There are a spread of Nb–Cr bond distances ranging from 2.88–3.01 Å. There are a spread of Nb–Ga bond distances ranging from 2.90–2.92 Å. In the fourth Nb site, Nb is bonded in a 1-coordinate geometry to four Nb, five Cr, and seven Ga atoms. There are two shorter (3.05 Å) and one longer (3.20 Å) Nb–Nb bond lengths. There are a spread of Nb–Cr bond distances ranging from 2.81–3.14 Å. There are a spread of Nb–Ga bond distances ranging from 2.79–3.04 Å. In the fifth Nb site, Nb is bonded in a 6-coordinate geometry to four Nb, seven Cr, and five Ga atoms. There are one shorter (2.95 Å) and one longer (3.13 Å) Nb–Nb bond lengths. There are a spread of Nb–Cr bond distances ranging from 2.88–3.01 Å. There are a spread of Nb–Ga bond distances ranging from 2.90–2.92 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 12-coordinate geometry to six Nb, two equivalent Cr, and four Ga atoms. Both Cr–Cr bond lengths are 2.34 Å. There are a spread of Cr–Ga bond distances ranging from 2.53–2.61 Å. In the second Cr site, Cr is bonded to six Nb, four Cr, and two equivalent Ga atoms to form distorted CrNb6Cr4Ga2 cuboctahedra that share corners with four equivalent CrNb6Cr4Ga2 cuboctahedra, corners with ten GaNb6Cr2Ga4 cuboctahedra, edges with two equivalent CrNb6Cr4Ga2 cuboctahedra, edges with four equivalent GaNb6Cr2Ga4 cuboctahedra, faces with four equivalent CrNb6Cr4Ga2 cuboctahedra, and faces with eight GaNb6Cr6 cuboctahedra. There are one shorter (2.49 Å) and one longer (2.51 Å) Cr–Cr bond lengths. There are one shorter (2.52 Å) and one longer (2.61 Å) Cr–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to six Nb and six Cr atoms to form GaNb6Cr6 cuboctahedra that share corners with fourteen GaNb6Cr6 cuboctahedra, edges with six GaNb6Cr6 cuboctahedra, faces with four equivalent GaNb6Cr2Ga4 cuboctahedra, and faces with eight equivalent CrNb6Cr4Ga2 cuboctahedra. In the second Ga site, Ga is bonded to six Nb, two equivalent Cr, and four Ga atoms to form GaNb6Cr2Ga4 cuboctahedra that share corners with six equivalent CrNb6Cr4Ga2 cuboctahedra, corners with eight GaNb6Cr6 cuboctahedra, edges with two equivalent GaNb6Cr2Ga4 cuboctahedra, edges with four equivalent CrNb6Cr4Ga2 cuboctahedra, faces with two equivalent CrNb6Cr4Ga2 cuboctahedra, and faces with ten GaNb6Cr6 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.48–2.60 Å. In the third Ga site, Ga is bonded to six Nb, two equivalent Cr, and four equivalent Ga atoms to form GaNb6Cr2Ga4 cuboctahedra that share corners with six GaNb6Cr6 cuboctahedra, corners with eight equivalent CrNb6Cr4Ga2 cuboctahedra, edges with six GaNb6Cr6 cuboctahedra, faces with four equivalent CrNb6Cr4Ga2 cuboctahedra, and faces with eight equivalent GaNb6Cr2Ga4 cuboctahedra.