Materials Data on K6Mo7O34 by Materials Project

Abstract

K6Mo7O34 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 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.83–2.94 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 2.62–3.16 Å. In the third 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 2.67–3.23 Å. In the fourth K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.66–3.38 Å. There are four inequivalent Mo sites. In the first Mo site, Mo is bonded to seven O atoms to form distorted MoO7 pentagonal bipyramids that share a cornercorner with one OK2MoO tetrahedra. There are a spread of Mo–O bond distances ranging from 1.74–2.29 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 1.78–2.37 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 1.75–2.32 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 twenty inequivalent O sites. In the first O site, O is bonded to two K, one Mo, and one O atom to form distorted OK2MoO tetrahedra that share a cornercorner with one MoO7 pentagonal bipyramid, a cornercorner with one OK2MoO tetrahedra, and a cornercorner with one OMo4 trigonal pyramid. The O–O bond length is 1.39 Å. In the second O site, O is bonded in a 3-coordinate geometry to one K, one Mo, and one O atom. In the third O site, O is bonded in a water-like geometry to two Mo atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the fifth O site, O is bonded to four Mo atoms to form distorted OMo4 trigonal pyramids that share a cornercorner with one OK2MoO tetrahedra and a cornercorner with one OMo4 trigonal pyramid. In the sixth O site, O is bonded in a 3-coordinate geometry to one K and two Mo atoms. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one K and two Mo atoms. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Mo atoms. In the ninth O site, O is bonded in a distorted rectangular see-saw-like geometry to one K and three Mo atoms. In the tenth O site, O is bonded in a 1-coordinate geometry to two K and one Mo atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two equivalent Mo atoms. In the twelfth O site, O is bonded in a 1-coordinate geometry to two K and one Mo atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to two K and one Mo atom. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to two equivalent Mo atoms. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one Mo atom. In the sixteenth O site, O is bonded in a distorted T-shaped geometry to three K atoms. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. Both O–O bond lengths are 1.31 Å. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to two K atoms. In the nineteenth O site, O is bonded in an L-shaped geometry to two K atoms. In the twentieth O site, O is bonded in a 4-coordinate geometry to three K and one O atom.