Materials Data on CrGaMo6(H19O20)2 by Materials Project

Abstract

Mo6CrGa(H11O16)2(H2O)8 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of eight water molecules and one Mo6CrGa(H11O16)2 sheet oriented in the (0, -1, 1) direction. In the Mo6CrGa(H11O16)2 sheet, there are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.36 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.35 Å. In the third Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.36 Å. Cr is bonded in an octahedral geometry to six O atoms. There are two shorter (2.00 Å) and four longer (2.01 Å) Cr–O bond lengths. Ga is bonded in an octahedral geometry to six O atoms. There are a spread of Ga–O bond distances ranging from 1.95–2.00 Å. There are eleven inequivalent H sites. In the first 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 second H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. 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 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 sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the eighth H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the ninth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.54 Å) H–O bond length. In the tenth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.53 Å) H–O bond length. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Mo, one Cr, and one H atom. In the second O site, O is bonded in a distorted single-bond geometry to two Mo, one Cr, and one H atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ga and two H atoms. In the fourth O site, O is bonded in a trigonal planar geometry to two Mo and one H atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Mo and one H atom. In the sixth O site, O is bonded in a bent 120 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 single-bond geometry to one Mo atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Ga and two H atoms. In the tenth O site, O is bonded in a single-bond geometry to one Mo atom. In the eleventh O site, O is bonded in a single-bond geometry to one Mo atom. In the twelfth O site, O is bonded in a trigonal non-coplanar geometry to three H atoms. 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 bent 120 degrees geometry to two Mo atoms. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to one Ga and two H atoms. In the sixteenth O site, O is bonded in a distorted single-bond geometry to two Mo, one Cr, and one H atom.