Materials Data on Zr(AsO5)2 by Materials Project

Abstract

Zr(AsO5)2 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one Zr(AsO5)2 sheet oriented in the (0, 0, 1) direction. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.04–2.20 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 four equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 15–37°. There is one shorter (1.70 Å) and three longer (1.71 Å) As–O bond length. In the second As site, As is bonded to four O atoms to form distorted AsO4 tetrahedra that share corners with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–48°. There are a spread of As–O bond distances ranging from 1.70–2.28 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Zr and one As atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Zr and one As atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Zr and one As atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Zr and one As atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Zr and one As atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Zr and one As atom. In the seventh O site, O is bonded in a water-like geometry to one As and one O atom. The O–O bond length is 1.25 Å. In the eighth O site, O is bonded in a bent 120 degrees geometry to one As and one O atom. The O–O bond length is 1.27 Å. In the ninth O site, O is bonded in a single-bond geometry to one O atom. In the tenth O site, O is bonded in a single-bond geometry to one O atom.