Materials Data on Cd3As2 by Materials Project

Abstract

Cd3As2 is Hausmannite-like structured and crystallizes in the tetragonal P4_2/nbc space group. The structure is three-dimensional. there are six inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four As3- atoms to form a mixture of distorted corner and edge-sharing CdAs4 tetrahedra. There are a spread of Cd–As bond distances ranging from 2.70–3.11 Å. In the second Cd2+ site, Cd2+ is bonded to four As3- atoms to form a mixture of distorted corner and edge-sharing CdAs4 tetrahedra. There are a spread of Cd–As bond distances ranging from 2.69–3.17 Å. In the third Cd2+ site, Cd2+ is bonded to four As3- atoms to form a mixture of distorted corner and edge-sharing CdAs4 tetrahedra. There are a spread of Cd–As bond distances ranging from 2.72–3.16 Å. In the fourth Cd2+ site, Cd2+ is bonded to four As3- atoms to form a mixture of corner and edge-sharing CdAs4 tetrahedra. There are a spread of Cd–As bond distances ranging from 2.65–2.96 Å. In the fifth Cd2+ site, Cd2+ is bonded to four As3- atoms to form a mixture of corner and edge-sharing CdAs4 tetrahedra. There are a spread of Cd–As bond distances ranging from 2.70–3.07 Å. In the sixth Cd2+ site, Cd2+ is bonded to four As3- atoms to form a mixture of corner and edge-sharing CdAs4 tetrahedra. There are a spread of Cd–As bond distances ranging from 2.64–3.01 Å. There are six 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 6-coordinate geometry to six Cd2+ atoms. In the third As3- site, As3- is bonded in a 6-coordinate geometry to six Cd2+ atoms. In the fourth As3- site, As3- is bonded in a 6-coordinate geometry to six Cd2+ atoms. In the fifth As3- site, As3- is bonded in a 6-coordinate geometry to six Cd2+ atoms. In the sixth As3- site, As3- is bonded in a 6-coordinate geometry to six Cd2+ atoms.