Materials Data on K6Mo7H18O35 by Materials Project

Abstract

K6Mo7H18O35 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.81–2.91 Å. In the second K site, K is bonded in a 8-coordinate geometry to one H and seven O atoms. The K–H bond length is 2.78 Å. There are a spread of K–O bond distances ranging from 2.74–3.25 Å. In the third K site, K is bonded in a 2-coordinate geometry to two H and nine O atoms. There are one shorter (3.04 Å) and one longer (3.09 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.75–3.38 Å. In the fourth K site, K is bonded in a 10-coordinate geometry to two equivalent H and eight O atoms. Both K–H bond lengths are 2.98 Å. There are a spread of K–O bond distances ranging from 2.68–2.95 Å. There are four 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 1.78–2.36 Å. In the second Mo site, Mo is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.43 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 1.74–2.31 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 1.75–2.33 Å. There are eleven 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 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.68 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 0.97 Å. 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 single-bond geometry to one K and one O atom. The H–O bond length is 1.00 Å. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the tenth H site, H is bonded in a single-bond geometry to two K and 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 K and one O atom. The H–O bond length is 0.98 Å. There are twenty-one inequivalent O sites. In the first O site, O is bonded in a water-like geometry to three K and two H atoms. In the second O site, O is bonded in a 4-coordinate geometry to two K, one Mo, and one O atom. The O–O bond length is 1.47 Å. In the third O site, O is bonded to four Mo atoms to form distorted corner-sharing OMo4 trigonal pyramids. In the fourth O site, O is bonded in a water-like geometry to two equivalent K and two equivalent H atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two equivalent Mo atoms. In the sixth O site, O is bonded in a water-like geometry to two K and two H atoms. In the seventh O site, O is bonded in a water-like geometry to two H atoms. In the eighth O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the ninth O site, O is bonded in a distorted water-like geometry to one K and two Mo atoms. In the tenth O site, O is bonded in a water-like geometry to three K and two H atoms. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Mo atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to one K, one Mo, and one O atom. In the thirteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one K and three Mo atoms. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to one K and two Mo atoms. In the fifteenth O site, O is bonded in a trigonal planar geometry to two equivalent Mo and one H atom. In the sixteenth O site, O is bonded in a 1-coordinate geometry to two K and one Mo atom. In the seventeenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Mo atoms. In the eighteenth O site, O is bonded in a water-like geometry to two K and two H atoms. In the nineteenth O site, O is bonded in a distorted water-like geometry to two Mo atoms. In the twentieth O site, O is bonded in a 1-coordinate geometry to two K and one Mo atom. In the twenty-first O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom.