Materials Data on Cd3As2 by Materials Project

Abstract

Cd3As2 crystallizes in the tetragonal I4_1/acd 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 corner and edge-sharing CdAs4 tetrahedra. There are a spread of Cd–As bond distances ranging from 2.67–2.96 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 2.70–3.04 Å. In the third 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 2.56–2.88 Å. There are five inequivalent As3- sites. In the first As3- site, As3- is bonded to four equivalent Cd2+ atoms to form corner-sharing AsCd4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–67°. In the second As3- site, As3- is bonded in a body-centered cubic geometry to eight Cd2+ atoms. In the third As3- site, As3- is bonded to six Cd2+ atoms to form distorted AsCd6 octahedra that share corners with four AsCd6 octahedra, corners with two equivalent AsCd4 tetrahedra, and edges with four AsCd6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. In the fourth As3- site, As3- is bonded to six Cd2+ atoms to form distorted AsCd6 octahedra that share corners with four AsCd6 octahedra, corners with two equivalent AsCd4 tetrahedra, and edges with four AsCd6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. In the fifth As3- site, As3- is bonded to six Cd2+ atoms to form distorted AsCd6 octahedra that share corners with four AsCd6 octahedra, corners with two equivalent AsCd4 tetrahedra, and edges with four AsCd6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°.