Materials Data on Zn3As2 by Materials Project

Abstract

Zn3As2 is Hausmannite-like structured and crystallizes in the tetragonal I4_1cd space group. The structure is three-dimensional. there are six inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing ZnAs4 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.45–2.79 Å. In the second Zn2+ site, Zn2+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing ZnAs4 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.45–2.75 Å. In the third Zn2+ site, Zn2+ is bonded to four As3- atoms to form a mixture of distorted edge and corner-sharing ZnAs4 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.50–2.86 Å. In the fourth Zn2+ site, Zn2+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing ZnAs4 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.50–2.83 Å. In the fifth Zn2+ site, Zn2+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing ZnAs4 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.49–2.83 Å. In the sixth Zn2+ site, Zn2+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing ZnAs4 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.48–2.83 Å. There are five inequivalent As3- sites. In the first As3- site, As3- is bonded in a 6-coordinate geometry to six Zn2+ atoms. In the second As3- site, As3- is bonded in a 6-coordinate geometry to six Zn2+ atoms. In the third As3- site, As3- is bonded in a 6-coordinate geometry to six Zn2+ atoms. In the fourth As3- site, As3- is bonded in a 6-coordinate geometry to six Zn2+ atoms. In the fifth As3- site, As3- is bonded in a 6-coordinate geometry to six Zn2+ atoms.