Materials Data on K2Mo3SO17 by Materials Project

Abstract

K2Mo3SO17 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 4-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.84–3.28 Å. In the second K site, K is bonded in a 4-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.72–3.16 Å. 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 1.72–2.40 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 1.72–2.39 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 1.72–2.39 Å. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Mo atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three Mo atoms. In the third O site, O is bonded in a 3-coordinate geometry to three Mo atoms. In the fourth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifth O site, O is bonded in a single-bond geometry to one Mo atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one K and one S atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.28 Å) and one longer (1.29 Å) O–O bond length. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one Mo atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one Mo atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one O atom. The O–O bond length is 1.23 Å. In the eleventh O site, O is bonded in a 3-coordinate geometry to three Mo atoms. In the twelfth O site, O is bonded in a distorted single-bond geometry to one K, one Mo, and one S atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one K, one Mo, and one S atom. In the fourteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one S atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one K and one O atom. In the sixteenth O site, O is bonded in a single-bond geometry to one O atom. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to two equivalent K and one Mo atom.