Materials Data on Y(Ga5Mo)8 by Materials Project

Abstract

Y(MoGa5)8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Y is bonded in a 8-coordinate geometry to two equivalent Mo and six equivalent Ga atoms. Both Y–Mo bond lengths are 3.15 Å. All Y–Ga bond lengths are 2.97 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to one Y and nine Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.62–2.66 Å. In the second Mo site, Mo is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.54–2.70 Å. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a cuboctahedral geometry to twelve Ga atoms. There are six shorter (2.92 Å) and six longer (3.04 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a distorted linear geometry to two equivalent Mo atoms. In the third Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo and two equivalent Ga atoms. There are one shorter (2.74 Å) and one longer (2.91 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and one Ga atom. In the fifth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two Mo and one Ga atom. In the sixth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo and one Ga atom. The Ga–Ga bond length is 2.73 Å. In the seventh Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and two equivalent Ga atoms. There are one shorter (2.76 Å) and one longer (3.00 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 8-coordinate geometry to one Y, two Mo, and five Ga atoms.