Materials Data on NbGaCu by Materials Project

Abstract

NbCuGa crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Nb sites. In the first Nb site, Nb is bonded in a 12-coordinate geometry to four Nb, seven Cu, and five Ga atoms. There are a spread of Nb–Nb bond distances ranging from 2.88–3.11 Å. There are four shorter (2.91 Å) and three longer (2.97 Å) Nb–Cu bond lengths. There are three shorter (2.90 Å) and two longer (2.91 Å) Nb–Ga bond lengths. In the second Nb site, Nb is bonded in a 12-coordinate geometry to four Nb, five Cu, and seven Ga atoms. There are one shorter (2.94 Å) and one longer (3.09 Å) Nb–Nb bond lengths. There are a spread of Nb–Cu bond distances ranging from 2.87–2.99 Å. There are a spread of Nb–Ga bond distances ranging from 2.88–2.93 Å. In the third Nb site, Nb is bonded in a 12-coordinate geometry to four Nb, five Cu, and seven Ga atoms. There are one shorter (3.09 Å) and two longer (3.11 Å) Nb–Nb bond lengths. There are a spread of Nb–Cu bond distances ranging from 2.87–2.99 Å. There are a spread of Nb–Ga bond distances ranging from 2.88–2.93 Å. In the fourth Nb site, Nb is bonded in a 12-coordinate geometry to four Nb, seven Cu, and five Ga atoms. There are four shorter (2.91 Å) and three longer (2.97 Å) Nb–Cu bond lengths. There are three shorter (2.90 Å) and two longer (2.91 Å) Nb–Ga bond lengths. In the fifth Nb site, Nb is bonded in a 12-coordinate geometry to four Nb, five Cu, and seven Ga atoms. There are one shorter (2.94 Å) and two longer (3.11 Å) Nb–Nb bond lengths. There are a spread of Nb–Cu bond distances ranging from 2.87–2.99 Å. There are a spread of Nb–Ga bond distances ranging from 2.88–2.93 Å. In the sixth Nb site, Nb is bonded in a 12-coordinate geometry to four Nb, seven Cu, and five Ga atoms. There are one shorter (2.88 Å) and two longer (3.11 Å) Nb–Nb bond lengths. There are four shorter (2.91 Å) and three longer (2.97 Å) Nb–Cu bond lengths. There are three shorter (2.90 Å) and two longer (2.91 Å) Nb–Ga bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six Nb, two equivalent Cu, and four Ga atoms to form CuNb6Ga4Cu2 cuboctahedra that share corners with four equivalent CuNb6Ga2Cu4 cuboctahedra, corners with eight GaNb6Cu6 cuboctahedra, edges with six equivalent CuNb6Ga4Cu2 cuboctahedra, faces with eight CuNb6Ga4Cu2 cuboctahedra, and faces with twelve GaNb6Cu6 cuboctahedra. Both Cu–Cu bond lengths are 2.47 Å. There are one shorter (2.48 Å) and three longer (2.49 Å) Cu–Ga bond lengths. In the second Cu site, Cu is bonded to six Nb, four Cu, and two equivalent Ga atoms to form CuNb6Ga2Cu4 cuboctahedra that share corners with eight CuNb6Ga4Cu2 cuboctahedra, corners with ten GaNb6Ga4Cu2 cuboctahedra, edges with two equivalent CuNb6Ga2Cu4 cuboctahedra, edges with four equivalent GaNb6Ga4Cu2 cuboctahedra, faces with eight GaNb6Cu6 cuboctahedra, and faces with ten CuNb6Ga4Cu2 cuboctahedra. There are one shorter (2.47 Å) and one longer (2.58 Å) Cu–Cu bond lengths. There are one shorter (2.46 Å) and one longer (2.59 Å) Cu–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to six Nb and six Cu atoms to form GaNb6Cu6 cuboctahedra that share corners with four equivalent CuNb6Ga4Cu2 cuboctahedra, corners with fourteen GaNb6Cu6 cuboctahedra, edges with six GaNb6Cu6 cuboctahedra, faces with four equivalent GaNb6Ga4Cu2 cuboctahedra, and faces with fourteen CuNb6Ga4Cu2 cuboctahedra. In the second Ga site, Ga is bonded to six Nb, two equivalent Cu, and four Ga atoms to form GaNb6Ga4Cu2 cuboctahedra that share corners with eight GaNb6Cu6 cuboctahedra, corners with ten CuNb6Ga4Cu2 cuboctahedra, edges with two equivalent GaNb6Ga4Cu2 cuboctahedra, edges with four equivalent CuNb6Ga2Cu4 cuboctahedra, faces with eight CuNb6Ga4Cu2 cuboctahedra, and faces with ten GaNb6Cu6 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.46–2.59 Å. In the third Ga site, Ga is bonded to six Nb, two equivalent Cu, and four equivalent Ga atoms to form GaNb6Ga4Cu2 cuboctahedra that share corners with six GaNb6Cu6 cuboctahedra, corners with twelve CuNb6Ga4Cu2 cuboctahedra, edges with six GaNb6Cu6 cuboctahedra, faces with eight equivalent GaNb6Ga4Cu2 cuboctahedra, and faces with ten CuNb6Ga4Cu2 cuboctahedra.