Materials Data on Zn4As2O9 by Materials Project

Abstract

Zn4As2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.05–2.56 Å. In the second Zn2+ site, Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 2.02–2.17 Å. In the third Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share a cornercorner with one ZnO4 tetrahedra, corners with four AsO4 tetrahedra, corners with three ZnO5 trigonal bipyramids, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.02–2.13 Å. In the fourth Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with two equivalent ZnO4 tetrahedra, corners with four AsO4 tetrahedra, and corners with three ZnO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.03–2.16 Å. In the fifth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two AsO4 tetrahedra, corners with five ZnO5 trigonal bipyramids, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.92–2.03 Å. In the sixth Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with three AsO4 tetrahedra, corners with four ZnO5 trigonal bipyramids, an edgeedge with one ZnO4 tetrahedra, and edges with two ZnO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.98–2.39 Å. In the seventh Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share a cornercorner with one ZnO4 tetrahedra, corners with four AsO4 tetrahedra, corners with two ZnO5 trigonal bipyramids, and edges with two ZnO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.96–2.26 Å. In the eighth Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share a cornercorner with one ZnO4 tetrahedra, corners with four AsO4 tetrahedra, corners with two ZnO5 trigonal bipyramids, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.02–2.24 Å. There are four inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four ZnO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.72–1.74 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra and corners with two ZnO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.69–1.75 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra and corners with five ZnO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with eight ZnO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.70–1.79 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Zn2+ and one As5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one As5+ atom. In the fourth O2- site, O2- is bonded to three Zn2+ and one As5+ atom to form corner-sharing OZn3As tetrahedra. In the fifth O2- site, O2- is bonded to four Zn2+ atoms to form distorted OZn4 trigonal pyramids that share corners with two equivalent OZn3As tetrahedra and an edgeedge with one OZn4 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Zn2+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Zn2+ and one As5+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one As5+ atom. In the fifteenth O2- site, O2- is bonded to four Zn2+ atoms to form OZn4 tetrahedra that share corners with two equivalent OZn3As tetrahedra and an edgeedge with one OZn4 trigonal pyramid. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one As5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one As5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Zn2+ and one As5+ atom.