Materials Data on Nd4Ga17Ni2 by Materials Project

Abstract

Nd4Ni2Ga17 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Nd sites. In the first Nd site, Nd is bonded in a 8-coordinate geometry to sixteen Ga atoms. There are a spread of Nd–Ga bond distances ranging from 3.28–3.45 Å. In the second Nd site, Nd is bonded in a 8-coordinate geometry to sixteen Ga atoms. There are a spread of Nd–Ga bond distances ranging from 3.28–3.45 Å. In the third Nd site, Nd is bonded in a 12-coordinate geometry to two equivalent Ni and fourteen Ga atoms. Both Nd–Ni bond lengths are 3.13 Å. There are a spread of Nd–Ga bond distances ranging from 3.25–3.64 Å. In the fourth Nd site, Nd is bonded in a 10-coordinate geometry to sixteen Ga atoms. There are a spread of Nd–Ga bond distances ranging from 3.21–3.63 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Ni and six Ga atoms. Both Ni–Ni bond lengths are 2.66 Å. There are a spread of Ni–Ga bond distances ranging from 2.39–2.52 Å. In the second Ni site, Ni is bonded in a 11-coordinate geometry to two equivalent Nd, two equivalent Ni, and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.43–3.07 Å. There are seventeen inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Nd and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.44–2.60 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Nd and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.53–2.63 Å. In the third Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Nd and five Ga atoms. There are two shorter (2.63 Å) and two longer (2.76 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to four equivalent Nd, two equivalent Ni, and three Ga atoms. Both Ga–Ga bond lengths are 2.57 Å. In the fifth Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Nd and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.45–2.62 Å. In the sixth Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Nd and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.44–2.61 Å. In the seventh Ga site, Ga is bonded to four Nd and eight Ga atoms to form a mixture of distorted corner, edge, and face-sharing GaNd4Ga8 cuboctahedra. All Ga–Ga bond lengths are 3.06 Å. In the eighth Ga site, Ga is bonded to four Nd and eight Ga atoms to form a mixture of distorted corner, edge, and face-sharing GaNd4Ga8 cuboctahedra. In the ninth Ga site, Ga is bonded to four Nd and eight Ga atoms to form a mixture of distorted corner, edge, and face-sharing GaNd4Ga8 cuboctahedra. All Ga–Ga bond lengths are 3.06 Å. In the tenth Ga site, Ga is bonded to four Nd and eight Ga atoms to form a mixture of distorted corner, edge, and face-sharing GaNd4Ga8 cuboctahedra. In the eleventh Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Nd and five Ga atoms. There are two shorter (2.57 Å) and two longer (2.59 Å) Ga–Ga bond lengths. In the twelfth Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Nd and five Ga atoms. There are two shorter (2.57 Å) and two longer (2.58 Å) Ga–Ga bond lengths. In the thirteenth Ga site, Ga is bonded to four Nd and eight Ga atoms to form a mixture of distorted corner, edge, and face-sharing GaNd4Ga8 cuboctahedra. All Ga–Ga bond lengths are 3.06 Å. In the fourteenth Ga site, Ga is bonded to four Nd and eight Ga atoms to form a mixture of distorted corner, edge, and face-sharing GaNd4Ga8 cuboctahedra. In the fifteenth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Nd, six Ni, and three Ga atoms. The Ga–Ga bond length is 2.56 Å. In the sixteenth Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Nd, three Ni, and two equivalent Ga atoms. In the seventeenth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Nd, two equivalent Ni, and three Ga atoms.