DOI: 10.17188/1709918
title: Materials Data on GaMo6H38RhO40 by Materials Project

description: Mo6RhGaH24O30(H2)5(H2O)2(O2)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of six hydrogen molecules, four oxygen molecules, two water molecules, and one Mo6RhGaH24O30 framework. In the Mo6RhGaH24O30 framework, there are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 3-coordinate geometry to one H and three O atoms. The Mo–H bond length is 1.99 Å. There are a spread of Mo–O bond distances ranging from 1.73–1.99 Å. In the second Mo site, Mo is bonded in a tetrahedral geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 1.75–1.94 Å. In the third Mo site, Mo is bonded in a 4-coordinate geometry to one H and four O atoms. The Mo–H bond length is 1.88 Å. There are a spread of Mo–O bond distances ranging from 1.74–1.93 Å. Rh is bonded in an octahedral geometry to six O atoms. There are four shorter (2.05 Å) and two longer (2.09 Å) Rh–O bond lengths. Ga is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.78 Å) and two longer (2.09 Å) Ga–O bond length. There are twelve inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the second H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the third H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a bent 150 degrees geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.49 Å) H–O bond length. In the sixth H site, H is bonded in a water-like geometry to two Mo atoms. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the eighth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.57 Å) H–O bond length. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twelfth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.05 Å) and one longer (1.49 Å) H–O bond length. There are fifteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Rh and one H atom. In the second O site, O is bonded in a distorted water-like geometry to one Rh and two H atoms. In the third O site, O is bonded in a distorted water-like geometry to one Rh and two H atoms. In the fourth O site, O is bonded in a water-like geometry to two Mo atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Mo and one H atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Mo atoms. In the seventh O site, O is bonded in a single-bond geometry to one Mo atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Mo and one H atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Mo and one H atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Mo and one H atom. In the eleventh O site, O is bonded in a trigonal planar geometry to three H atoms. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Mo and one H atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Mo atom. In the fourteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ga and two H atoms. In the fifteenth O site, O is bonded in a water-like geometry to one Ga and one H atom.