Materials Data on Cd4FeS5 by Materials Project

Abstract

FeCd4S5 is Enargite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with four FeS4 tetrahedra and corners with eight CdS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.36–2.44 Å. In the second Fe2+ site, Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with four FeS4 tetrahedra and corners with eight CdS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.38–2.43 Å. There are eight inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra and corners with ten CdS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.55–2.59 Å. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with six FeS4 tetrahedra and corners with six CdS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.58–2.62 Å. In the third Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra and corners with eight CdS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.56–2.62 Å. In the fourth Cd2+ site, Cd2+ is bonded to four S2- atoms to form corner-sharing CdS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.53–2.57 Å. In the fifth Cd2+ site, Cd2+ is bonded to four S2- atoms to form corner-sharing CdS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.53–2.57 Å. In the sixth Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra and corners with ten CdS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.57–2.60 Å. In the seventh Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra and corners with ten CdS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.56–2.61 Å. In the eighth Cd2+ site, Cd2+ is bonded to four S2- atoms to form corner-sharing CdS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.55–2.57 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded to one Fe2+ and three Cd2+ atoms to form corner-sharing SCd3Fe tetrahedra. In the second S2- site, S2- is bonded to three Fe2+ and one Cd2+ atom to form corner-sharing SCdFe3 tetrahedra. In the third S2- site, S2- is bonded to two equivalent Fe2+ and two Cd2+ atoms to form corner-sharing SCd2Fe2 tetrahedra. In the fourth S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra. In the fifth S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra. In the sixth S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra. In the seventh S2- site, S2- is bonded to one Fe2+ and three Cd2+ atoms to form corner-sharing SCd3Fe tetrahedra. In the eighth S2- site, S2- is bonded to one Fe2+ and three Cd2+ atoms to form corner-sharing SCd3Fe tetrahedra. In the ninth S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra. In the tenth S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra.