Materials Data on BaMo4O15 by Materials Project

Abstract

BaMo4O15 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.57–3.15 Å. There are four 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 1.72–2.23 Å. In the second Mo site, Mo is bonded to six O atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of Mo–O bond distances ranging from 1.75–2.29 Å. In the third Mo site, Mo is bonded to six O atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of Mo–O bond distances ranging from 1.75–2.22 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 1.76–2.38 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Mo atoms. In the second O site, O is bonded in a bent 150 degrees geometry to one Ba and one Mo atom. In the third O site, O is bonded in a linear geometry to one Ba and one Mo atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Ba and two Mo atoms. In the fifth O site, O is bonded in a distorted T-shaped geometry to three Mo atoms. In the sixth O site, O is bonded in a distorted T-shaped geometry to three Mo atoms. In the seventh O site, O is bonded in a single-bond geometry to one Mo atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one Mo atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Mo atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to two equivalent Mo atoms. In the eleventh O site, O is bonded in a distorted single-bond geometry to one Ba and one O atom. The O–O bond length is 1.23 Å. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Ba and one Mo atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Mo atoms. In the fifteenth O site, O is bonded in a distorted L-shaped geometry to one Ba and one O atom.