Materials Data on Nd(Ga3Co)3 by Materials Project

Abstract

NdCo3Ga9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to thirteen Ga atoms. There are a spread of Nd–Ga bond distances ranging from 3.09–3.54 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 8-coordinate geometry to one Co and seven Ga atoms. The Co–Co bond length is 2.75 Å. There are a spread of Co–Ga bond distances ranging from 2.34–2.63 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to two equivalent Co and seven Ga atoms. Both Co–Co bond lengths are 2.70 Å. There are a spread of Co–Ga bond distances ranging from 2.32–2.58 Å. In the third Co site, Co is bonded in a 11-coordinate geometry to three Co and eight Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.55–2.91 Å. There are ten inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Nd and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.65–2.93 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to three Co and seven Ga atoms. There are two shorter (2.61 Å) and two longer (2.82 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 10-coordinate geometry to one Nd, two Co, and seven Ga atoms. Both Ga–Ga bond lengths are 2.81 Å. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Nd, two equivalent Co, and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.80 Å. In the fifth Ga site, Ga is bonded in a 8-coordinate geometry to two equivalent Nd, two equivalent Co, and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.75 Å. In the sixth Ga site, Ga is bonded in a 3-coordinate geometry to five Co and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.94–3.06 Å. In the seventh Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Nd, three Co, and four Ga atoms. There are one shorter (2.49 Å) and one longer (2.61 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 6-coordinate geometry to two equivalent Nd, two equivalent Co, and four Ga atoms. The Ga–Ga bond length is 2.57 Å. In the ninth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Nd, two equivalent Co, and six Ga atoms. In the tenth Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Nd, three Co, and six Ga atoms.