DOI: 10.17188/1684224
title: Materials Data on K2CrMo6H23O32 by Materials Project

description: K2Mo6CrH21O31H2O crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two water molecules and one K2Mo6CrH21O31 framework. In the K2Mo6CrH21O31 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to one H1+ and eight O2- atoms. The K–H bond length is 2.88 Å. There are a spread of K–O bond distances ranging from 2.78–3.17 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.62–3.29 Å. There are six inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.34 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.35 Å. In the third Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.37 Å. In the fourth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.34 Å. In the fifth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.33 Å. In the sixth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.36 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.01 Å) and two longer (2.02 Å) Cr–O bond lengths. In the second Cr3+ site, Cr3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 2.01–2.03 Å. There are twenty-one inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.10 Å) and one longer (1.30 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.54 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.99 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are thirty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Mo6+, one Cr3+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Mo6+, one Cr3+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Mo6+, one Cr3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo6+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mo6+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo6+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Mo6+, one Cr3+, and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Mo6+, one Cr3+, and one H1+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Mo6+, one Cr3+, and one H1+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mo6+ and one H1+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+ and two Mo6+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo6+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Mo6+ atom. In the twentieth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Mo6+ atom. In the twenty-fourth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one Mo6+ atom. In the twenty-fifth O2- site, O2- is bonded in a water-like geometry to two equivalent K1+ and two H1+ atoms. In the twenty-sixth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the twenty-seventh O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and three H1+ atoms. In the twenty-ninth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the thirtieth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms.