Materials Data on BaMo6I2O25 by Materials Project

Abstract

BaMo6O25I2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.06 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded to six O atoms to form distorted edge-sharing MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.75–2.24 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 1.74–2.36 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 1.74–2.30 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to two Mo atoms. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Mo and one I atom. The O–I bond length is 2.09 Å. In the third O site, O is bonded in a distorted single-bond geometry to one Ba and one Mo atom. In the fourth O site, O is bonded in a distorted water-like geometry to one Mo and one I atom. The O–I bond length is 1.85 Å. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one Mo atom. In the sixth O site, O is bonded in a trigonal planar geometry to two equivalent Mo and one I atom. The O–I bond length is 2.06 Å. In the seventh O site, O is bonded in a distorted single-bond geometry to one Ba and one Mo atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Mo atoms. In the ninth O site, O is bonded in a water-like geometry to one Mo and one I atom. The O–I bond length is 1.84 Å. In the tenth O site, O is bonded in a single-bond geometry to one Ba and one Mo atom. In the eleventh O site, O is bonded in a distorted linear geometry to two Mo atoms. In the twelfth O site, O is bonded in a single-bond geometry to one Ba atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to two Mo atoms. I is bonded in a distorted rectangular see-saw-like geometry to four O atoms.