Materials Data on Cd3FeSe4 by Materials Project
Cd3FeSe4 is Enargite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Fe2+ is bonded to four Se2- atoms to form FeSe4 tetrahedra that share corners with six equivalent FeSe4 tetrahedra and corners with six CdSe4 tetrahedra. There are a spread of Fe–Se bond distances ranging from 2.48–2.56 Å. There are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with three equivalent FeSe4 tetrahedra and corners with nine CdSe4 tetrahedra. There are three shorter (2.68 Å) and one longer (2.69 Å) Cd–Se bond lengths. In the second Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with three equivalent FeSe4 tetrahedra and corners with nine CdSe4 tetrahedra. All Cd–Se bond lengths are 2.68 Å. In the third Cd2+ site, Cd2+ is bonded to four Se2- atoms to form corner-sharing CdSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.67–2.69 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Fe2+ and one Cd2+ atom to form corner-sharing SeCdFe3 tetrahedra. In the second Se2- site, Se2- is bonded to four Cd2+ atoms to form corner-sharing SeCd4 tetrahedra. In the third Se2- site, Se2- is bonded to four Cd2+ atoms to form corner-sharing SeCd4 tetrahedra. In the fourth Se2- site, Se2- is bonded to one Fe2+ and three equivalent Cd2+ atoms to form corner-sharing SeCd3Fe tetrahedra.