Materials Data on ZnAs4(HO2)8 by Materials Project

Abstract

ZnAs4(HO2)8 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one ZnAs4(HO2)8 sheet oriented in the (0, 0, 1) direction. Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.07–2.16 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 a cornercorner with one ZnO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of As–O bond distances ranging from 1.69–1.76 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of As–O bond distances ranging from 1.68–1.78 Å. There are four inequivalent H sites. In the first H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fourth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Zn, one As, and one H atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one As and one H atom. In the third O site, O is bonded in a trigonal planar geometry to one Zn, one As, and one H atom. In the fourth O site, O is bonded in a 1-coordinate geometry to one As and one H atom. In the fifth O site, O is bonded in a single-bond geometry to one As atom. In the sixth O site, O is bonded in a distorted water-like geometry to one As and one H atom. In the seventh O site, O is bonded in a water-like geometry to one As and one H atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Zn and one As atom.