DOI: 10.17188/1681620
title: Materials Data on Zn9(As3O14)2 by Materials Project

description: Zn9(As3O14)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four AsO4 tetrahedra, and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.24 Å. In the second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two ZnO6 octahedra, corners with four AsO4 tetrahedra, and a cornercorner with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of Zn–O bond distances ranging from 1.91–2.05 Å. In the third Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with five AsO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.05–2.20 Å. In the fourth Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five AsO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.07–2.20 Å. In the fifth Zn site, Zn is bonded to five O atoms to form ZnO5 trigonal bipyramids that share a cornercorner with one ZnO4 tetrahedra, corners with five AsO4 tetrahedra, and edges with two ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.00–2.15 Å. There are three inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four ZnO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and a cornercorner with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 48–56°. 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 five ZnO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and corners with two equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 45–61°. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. In the third As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three ZnO6 octahedra, corners with two equivalent ZnO4 tetrahedra, and corners with two equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. There are fourteen 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 trigonal planar geometry to two Zn and one As atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Zn and one As atom. In the fourth O site, O is bonded in a trigonal planar geometry to two Zn and one As atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two Zn and one As atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Zn and one As atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two equivalent Zn and one As atom. In the eighth O site, O is bonded in a trigonal planar geometry to two Zn and one As atom. In the ninth O site, O is bonded in a trigonal planar geometry to two Zn and one As atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to two Zn and one As atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Zn and one As atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to two Zn and one As atom. In the thirteenth O site, O is bonded in a water-like geometry to two Zn atoms. In the fourteenth O site, O is bonded in a single-bond geometry to one Zn atom.