Materials Data on Ho3Ga15Ru4 by Materials Project

Abstract

Ho3Ru4Ga15 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to four Ru and twelve Ga atoms. All Ho–Ru bond lengths are 3.35 Å. There are a spread of Ho–Ga bond distances ranging from 2.97–3.26 Å. In the second Ho site, Ho is bonded to twelve Ga atoms to form distorted face-sharing HoGa12 cuboctahedra. There are a spread of Ho–Ga bond distances ranging from 3.00–3.13 Å. In the third Ho site, Ho is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Ho–Ga bond distances ranging from 2.99–3.09 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to one Ho and eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.52–2.71 Å. In the second Ru site, Ru is bonded in a 9-coordinate geometry to one Ho and nine Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.55–2.78 Å. There are ten inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three Ho, three Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.74–2.91 Å. In the second Ga site, Ga is bonded in a 2-coordinate geometry to two Ho, two equivalent Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.57–2.96 Å. In the third Ga site, Ga is bonded in a 2-coordinate geometry to four Ho, two Ru, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.84–2.99 Å. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to three Ho, two Ru, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.58–2.99 Å. In the fifth Ga site, Ga is bonded in a 2-coordinate geometry to two Ho, two equivalent Ru, and five Ga atoms. There are one shorter (2.67 Å) and two longer (2.76 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 4-coordinate geometry to one Ho, three Ru, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.75–2.90 Å. In the seventh Ga site, Ga is bonded in a 8-coordinate geometry to two equivalent Ho, two equivalent Ru, and four Ga atoms. The Ga–Ga bond length is 2.53 Å. In the eighth Ga site, Ga is bonded in a 10-coordinate geometry to one Ho, two equivalent Ru, and seven Ga atoms. The Ga–Ga bond length is 2.67 Å. In the ninth Ga site, Ga is bonded in a 9-coordinate geometry to two Ho, two equivalent Ru, and five Ga atoms. Both Ga–Ga bond lengths are 2.79 Å. In the tenth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Ho, two Ru, and six Ga atoms.