Materials Data on Er3Ga8Ni3 by Materials Project

Abstract

Er3Ni3Ga8 is beta Plutonium-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 9-coordinate geometry to four Ni and ten Ga atoms. There are two shorter (3.01 Å) and two longer (3.03 Å) Er–Ni bond lengths. There are a spread of Er–Ga bond distances ranging from 3.06–3.19 Å. In the second Er site, Er is bonded in a 10-coordinate geometry to two equivalent Ni and twelve Ga atoms. Both Er–Ni bond lengths are 3.16 Å. There are a spread of Er–Ga bond distances ranging from 2.98–3.18 Å. In the third Er site, Er is bonded in a 12-coordinate geometry to six Ni and ten Ga atoms. There are a spread of Er–Ni bond distances ranging from 3.01–3.19 Å. There are a spread of Er–Ga bond distances ranging from 3.05–3.51 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to four Er, one Ni, and four Ga atoms. The Ni–Ni bond length is 2.45 Å. There are a spread of Ni–Ga bond distances ranging from 2.42–2.46 Å. In the second Ni site, Ni is bonded in a 5-coordinate geometry to four Er and five Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.33–2.45 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to four Er, one Ni, and four Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.43–2.49 Å. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to four Er, one Ni, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.61–2.89 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to four Er, two Ni, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.82–2.92 Å. In the third Ga site, Ga is bonded in a 2-coordinate geometry to four Er, two equivalent Ni, and four Ga atoms. There are one shorter (2.67 Å) and one longer (2.91 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 1-coordinate geometry to four Er, one Ni, and five Ga atoms. There are two shorter (2.65 Å) and one longer (2.87 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded in a 3-coordinate geometry to four Er, three Ni, and three Ga atoms. The Ga–Ga bond length is 2.93 Å. In the sixth Ga site, Ga is bonded in a 3-coordinate geometry to four Er, three Ni, and three Ga atoms. The Ga–Ga bond length is 3.00 Å. In the seventh Ga site, Ga is bonded to four Er and eight Ga atoms to form face-sharing GaEr4Ga8 cuboctahedra. In the eighth Ga site, Ga is bonded in a 1-coordinate geometry to four Er, one Ni, and four Ga atoms.