Materials Data on K2CrMo6H19O32 by Materials Project

Abstract

(K2Mo6CrH19O31)2O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two water molecules and one K2Mo6CrH19O31 framework. In the K2Mo6CrH19O31 framework, there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.78–3.06 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.78–3.24 Å. There are six 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 1.73–2.35 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 1.73–2.36 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 1.74–2.34 Å. In the fourth 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 1.73–2.33 Å. In the fifth 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 1.73–2.34 Å. In the sixth 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 1.73–2.35 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in an octahedral geometry to six O atoms. There are four shorter (2.00 Å) and two longer (2.02 Å) Cr–O bond lengths. In the second Cr site, Cr is bonded in an octahedral geometry to six O atoms. All Cr–O bond lengths are 2.01 Å. There are nineteen inequivalent H sites. In the first 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 second 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 third 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 fourth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. In the fifth 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 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 distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the eighth 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 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 0.99 Å. In the eleventh H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. In the twelfth 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 thirteenth 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 fourteenth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. In the fifteenth 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 sixteenth 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 seventeenth 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 eighteenth 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 nineteenth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.12 Å) and one longer (1.29 Å) H–O bond length. There are thirty-one inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one K and two H atoms. In the second O site, O is bonded in a trigonal planar geometry to two Mo and one H atom. In the third O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Mo and one H atom. In the fifth O site, O is bonded in a single-bond geometry to one H atom. In the sixth O site, O is bonded in a water-like geometry to one K and two H atoms. In the seventh O site, O is bonded in a distorted single-bond geometry to two Mo, one Cr, and one H atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Mo and one H atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two Mo, one Cr, and one H atom. 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 distorted single-bond geometry to two Mo, one Cr, and one H atom. In the twelfth O site, O is bonded in a water-like geometry to one K and two H atoms. In the thirteenth O site, O is bonded in a distorted single-bond geometry to two Mo, one Cr, and one H atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to two Mo and one H atom. In the eighteenth O site, O is bonded in a water-like geometry to two equivalent K and two H atoms. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the twentieth O site, O is bonded in a water-like geometry to one K and two H atoms. In the twenty-first O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Mo atom. In the twenty-second O site, O is bonded in a distorted single-bond geometry to two Mo, one Cr, and one H atom. In the twenty-third O site, O is bonded in a single-bond geometry to one Mo atom. In the twenty-fourth O site, O is bonded in a distorted single-bond geometry to two Mo, one Cr, and one H atom. In the twenty-fifth O site, O is bonded in a trigonal planar geometry to one K and two Mo atoms. In the twenty-sixth O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the twenty-seventh O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the twenty-eighth O site, O is bonded in a single-bond geometry to one K and one Mo atom. In the twenty-ninth O site, O is bonded in a 2-coordinate geometry to one K and three H atoms. In the thirtieth O site, O is bonded in a single-bond geometry to one Mo atom. In the thirty-first O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom.