Materials Data on Zn4As3C3N3O13 by Materials Project

Abstract

Zn4As3O13(CN)3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional and consists of six hydrogen cyanide molecules and one Zn4As3O13 framework. In the Zn4As3O13 framework, there are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO4 tetrahedra and corners with three AsO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.02 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO4 tetrahedra and corners with three AsO4 tetrahedra. There are three shorter (1.95 Å) and one longer (2.05 Å) Zn–O bond lengths. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO4 tetrahedra and corners with three AsO4 tetrahedra. There are three shorter (1.95 Å) and one longer (2.07 Å) Zn–O bond lengths. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO4 tetrahedra and corners with three AsO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.04 Å. There are three inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four ZnO4 tetrahedra. There is three shorter (1.72 Å) and one longer (1.73 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four ZnO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.71–1.73 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four ZnO4 tetrahedra. There is one shorter (1.71 Å) and three longer (1.72 Å) As–O bond length. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one As5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a tetrahedral geometry to four Zn2+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one As5+ atom.