Materials Data on Cd3As2 by Materials Project

Abstract

Cd3As2 is Hausmannite-like structured and crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing CdAs4 tetrahedra. There are two shorter (2.64 Å) and two longer (2.93 Å) Cd–As bond lengths. In the second Cd2+ site, Cd2+ is bonded to four As3- atoms to form a mixture of distorted edge and corner-sharing CdAs4 tetrahedra. There are a spread of Cd–As bond distances ranging from 2.68–3.16 Å. In the third Cd2+ site, Cd2+ is bonded to four As3- atoms to form a mixture of distorted edge and corner-sharing CdAs4 tetrahedra. There are a spread of Cd–As bond distances ranging from 2.69–3.14 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 6-coordinate geometry to six Cd2+ atoms. In the second As3- site, As3- is bonded in a 4-coordinate geometry to six Cd2+ atoms. In the third As3- site, As3- is bonded in a 6-coordinate geometry to six Cd2+ atoms.