Materials Data on NdGa2Co3 by Materials Project

Abstract

NdCo3Ga2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to twelve Co and six Ga atoms. There are a spread of Nd–Co bond distances ranging from 2.94–3.27 Å. All Nd–Ga bond lengths are 3.17 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to six Co and twelve Ga atoms. All Nd–Co bond lengths are 3.09 Å. There are four shorter (3.35 Å) and eight longer (3.36 Å) Nd–Ga bond lengths. In the third Nd site, Nd is bonded in a 6-coordinate geometry to twelve Co and six Ga atoms. There are a spread of Nd–Co bond distances ranging from 2.93–3.27 Å. There are two shorter (3.17 Å) and four longer (3.18 Å) Nd–Ga bond lengths. There are five inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three Nd, two equivalent Co, and four Ga atoms. Both Co–Co bond lengths are 2.43 Å. All Co–Ga bond lengths are 2.52 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three Nd, two equivalent Co, and four Ga atoms. Both Co–Co bond lengths are 2.43 Å. All Co–Ga bond lengths are 2.52 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to three Nd, two equivalent Co, and four Ga atoms. Both Co–Co bond lengths are 2.43 Å. All Co–Ga bond lengths are 2.52 Å. In the fourth Co site, Co is bonded to four Nd, four Co, and four Ga atoms to form CoNd4Ga4Co4 cuboctahedra that share corners with eight CoNd4Ga4Co4 cuboctahedra, corners with eight GaNd4Ga2Co6 cuboctahedra, edges with ten GaNd4Ga2Co6 cuboctahedra, faces with four GaNd4Ga2Co6 cuboctahedra, and faces with six CoNd4Ga4Co4 cuboctahedra. All Co–Ga bond lengths are 2.53 Å. In the fifth Co site, Co is bonded to four Nd, four equivalent Co, and four Ga atoms to form distorted CoNd4Ga4Co4 cuboctahedra that share corners with eight equivalent CoNd4Ga4Co4 cuboctahedra, corners with eight GaNd4Ga2Co6 cuboctahedra, edges with ten GaNd4Ga2Co6 cuboctahedra, faces with four GaNd4Ga2Co6 cuboctahedra, and faces with six CoNd4Ga4Co4 cuboctahedra. All Co–Ga bond lengths are 2.53 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded to four Nd, six Co, and two Ga atoms to form distorted GaNd4Ga2Co6 cuboctahedra that share corners with four equivalent CoNd4Ga4Co4 cuboctahedra, corners with twelve GaNd4Ga2Co6 cuboctahedra, edges with five CoNd4Ga4Co4 cuboctahedra, edges with five GaNd4Ga2Co6 cuboctahedra, faces with two CoNd4Ga4Co4 cuboctahedra, and faces with eight GaNd4Ga2Co6 cuboctahedra. Both Ga–Ga bond lengths are 2.70 Å. In the second Ga site, Ga is bonded to four Nd, six Co, and two equivalent Ga atoms to form distorted GaNd4Ga2Co6 cuboctahedra that share corners with four equivalent CoNd4Ga4Co4 cuboctahedra, corners with twelve GaNd4Ga2Co6 cuboctahedra, edges with five CoNd4Ga4Co4 cuboctahedra, edges with five GaNd4Ga2Co6 cuboctahedra, faces with two equivalent CoNd4Ga4Co4 cuboctahedra, and faces with eight GaNd4Ga2Co6 cuboctahedra. Both Ga–Ga bond lengths are 2.70 Å. In the third Ga site, Ga is bonded to four Nd, six Co, and two Ga atoms to form distorted GaNd4Ga2Co6 cuboctahedra that share corners with four equivalent CoNd4Ga4Co4 cuboctahedra, corners with twelve GaNd4Ga2Co6 cuboctahedra, edges with five CoNd4Ga4Co4 cuboctahedra, edges with five GaNd4Ga2Co6 cuboctahedra, faces with two CoNd4Ga4Co4 cuboctahedra, and faces with eight GaNd4Ga2Co6 cuboctahedra. In the fourth Ga site, Ga is bonded to four Nd, six Co, and two equivalent Ga atoms to form distorted GaNd4Ga2Co6 cuboctahedra that share corners with four equivalent CoNd4Ga4Co4 cuboctahedra, corners with twelve GaNd4Ga2Co6 cuboctahedra, edges with five CoNd4Ga4Co4 cuboctahedra, edges with five GaNd4Ga2Co6 cuboctahedra, faces with two equivalent CoNd4Ga4Co4 cuboctahedra, and faces with eight GaNd4Ga2Co6 cuboctahedra.