Materials Data on Mo3As2O15 by Materials Project

Abstract

Mo3As2O15 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Mo sites. In the first Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with three AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Mo–O bond distances ranging from 1.70–2.24 Å. In the second Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with three AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Mo–O bond distances ranging from 1.71–2.20 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 1.71–2.23 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three MoO6 octahedra. The corner-sharing octahedra tilt angles range from 38–48°. There are a spread of As–O bond distances ranging from 1.69–1.75 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three MoO6 octahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of As–O bond distances ranging from 1.69–1.75 Å. There are fifteen 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 single-bond geometry to one Mo atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Mo and one As atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Mo and one As atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Mo and one As atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one As atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Mo and one As atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one As atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one As atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Mo and one As atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to two Mo atoms. In the twelfth O site, O is bonded in a single-bond geometry to one Mo atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Mo atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two Mo atoms. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to two Mo atoms.