Materials Data on K2Mo2O15 by Materials Project

Abstract

K2Mo2O15 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to six O atoms to form distorted KO6 octahedra that share corners with two equivalent MoO5 trigonal bipyramids. There are a spread of K–O bond distances ranging from 2.69–2.96 Å. In the second 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 2.63–3.33 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.01 Å. In the second Mo site, Mo is bonded to five O atoms to form distorted MoO5 trigonal bipyramids that share corners with two equivalent KO6 octahedra. The corner-sharing octahedra tilt angles range from 40–53°. There are a spread of Mo–O bond distances ranging from 1.75–2.12 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Mo and one O atom. The O–O bond length is 1.47 Å. In the second O site, O is bonded in a distorted water-like geometry to two equivalent K and one O atom. The O–O bond length is 1.33 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one K and one Mo atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Mo atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to one K and one O atom. The O–O bond length is 1.23 Å. In the sixth O site, O is bonded in a bent 150 degrees geometry to one K and one Mo atom. In the seventh O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one O atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one K, one Mo, and one O atom. In the tenth O site, O is bonded in a distorted T-shaped geometry to two K and one O atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one K and one Mo atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one K and one O atom. The O–O bond length is 1.33 Å. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one K, one Mo, and one O atom. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Mo atom. In the fifteenth O site, O is bonded in a distorted water-like geometry to one Mo and one O atom.