Materials Data on ZnAsO5 by Materials Project
ZnAsO5 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two ZnAsO5 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with five AsO4 tetrahedra and edges with two ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.02–2.19 Å. In the second Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with five AsO4 tetrahedra and edges with two ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.01–2.21 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 five ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There is one shorter (1.73 Å) and three longer (1.74 Å) As–O bond length. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with five ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of As–O bond distances ranging from 1.72–1.75 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Zn and one As atom. In the second O site, O is bonded in a single-bond geometry to one Zn atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Zn and one As atom. In the fourth O site, O is bonded in a single-bond geometry to one As atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Zn and one As atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Zn and one As atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Zn and one As atom. In the eighth O site, O is bonded in a single-bond geometry to one Zn atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Zn and one As atom. In the tenth O site, O is bonded in a single-bond geometry to one As atom.