Materials Data on MoAsO6 by Materials Project

Abstract

(Mo2As2O9)2(O2)3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four trioxidane molecules and two Mo2As2O9 ribbons oriented in the (0, 0, 1) direction. In each Mo2As2O9 ribbon, 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 1.72–2.17 Å. In the second 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 1.72–2.17 Å. There are two inequivalent As sites. In the first As site, As is bonded in a distorted T-shaped geometry to three O atoms. There are a spread of As–O bond distances ranging from 1.81–1.89 Å. In the second As site, As is bonded in a distorted T-shaped geometry to three O atoms. There are a spread of As–O bond distances ranging from 1.82–1.87 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Mo atom. In the second O site, O is bonded in a trigonal planar geometry to two Mo and one As atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Mo and one As atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two As atoms. 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 bent 120 degrees geometry to one Mo and one As atom. In the seventh O site, O is bonded in a trigonal planar geometry to two Mo and one As atom. In the eighth O site, O is bonded in a single-bond geometry to one Mo atom. In the ninth O site, O is bonded in a single-bond geometry to one Mo atom.