DOI: 10.17188/1732482
title: Materials Data on Ga31Mo6 by Materials Project

description: Mo6Ga31 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Mo sites. In the first 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 2.56–2.78 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 2.58–2.75 Å. In the third 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 2.55–2.82 Å. In the fourth 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 2.55–2.74 Å. In the fifth 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 2.55–2.79 Å. In the sixth 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 2.59–2.97 Å. There are thirty-three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.73–3.02 Å. In the second Ga site, Ga is bonded in a distorted hexagonal bipyramidal geometry to two equivalent Mo and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.78–2.82 Å. In the third Ga site, Ga is bonded in a distorted linear geometry to two equivalent Mo and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.82 Å. In the fourth Ga site, Ga is bonded in a distorted linear geometry to two equivalent Mo and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.79 Å. In the fifth Ga site, Ga is bonded in a distorted linear geometry to two equivalent Mo atoms. In the sixth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.68–2.86 Å. In the seventh Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and one Ga atom. The Ga–Ga bond length is 2.86 Å. In the eighth Ga site, Ga is bonded in a distorted linear geometry to two Mo and two Ga atoms. The Ga–Ga bond length is 2.82 Å. In the ninth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.67–2.93 Å. In the tenth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo atoms. In the eleventh Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and two Ga atoms. The Ga–Ga bond length is 2.82 Å. In the twelfth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.69–2.98 Å. In the thirteenth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and three Ga atoms. There are one shorter (2.70 Å) and one longer (2.85 Å) Ga–Ga bond lengths. In the fourteenth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.83–2.99 Å. In the fifteenth Ga site, Ga is bonded in a distorted linear geometry to two Mo and two Ga atoms. The Ga–Ga bond length is 2.80 Å. In the sixteenth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.71–2.83 Å. In the seventeenth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and two Ga atoms. The Ga–Ga bond length is 2.86 Å. In the eighteenth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and one Ga atom. The Ga–Ga bond length is 2.82 Å. In the nineteenth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and two Ga atoms. The Ga–Ga bond length is 2.80 Å. In the twentieth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.66–3.04 Å. In the twenty-first Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and three Ga atoms. In the twenty-second Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and one Ga atom. In the twenty-third Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and six Ga atoms. There are one shorter (2.90 Å) and one longer (2.92 Å) Ga–Ga bond lengths. In the twenty-fourth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and six Ga atoms. In the twenty-fifth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two Mo and one Ga atom. In the twenty-sixth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and six Ga atoms. There are one shorter (2.84 Å) and two longer (2.87 Å) Ga–Ga bond lengths. In the twenty-seventh Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and six Ga atoms. The Ga–Ga bond length is 2.80 Å. In the twenty-eighth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and six Ga atoms. In the twenty-ninth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two Mo and three Ga atoms. In the thirtieth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two Mo and two Ga atoms. In the thirty-first Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two Mo and four Ga atoms. In the thirty-second Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two Mo atoms. In the thirty-third Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two Mo atoms.