Materials Data on MnCd2S3 by Materials Project

Abstract

MnCd2S3 is Enargite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with four MnS4 tetrahedra and corners with eight CdS4 tetrahedra. There are a spread of Mn–S bond distances ranging from 2.42–2.47 Å. In the second Mn2+ site, Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with four MnS4 tetrahedra and corners with eight CdS4 tetrahedra. There are a spread of Mn–S bond distances ranging from 2.43–2.48 Å. There are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with four MnS4 tetrahedra and corners with eight CdS4 tetrahedra. All Cd–S bond lengths are 2.56 Å. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three MnS4 tetrahedra and corners with nine CdS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.54–2.57 Å. In the third Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with five MnS4 tetrahedra and corners with seven CdS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.55–2.58 Å. In the fourth Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with four MnS4 tetrahedra and corners with eight CdS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.55–2.58 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to one Mn2+ and three Cd2+ atoms to form corner-sharing SMnCd3 tetrahedra. In the second S2- site, S2- is bonded to two equivalent Mn2+ and two Cd2+ atoms to form corner-sharing SMn2Cd2 tetrahedra. In the third S2- site, S2- is bonded to three Mn2+ and one Cd2+ atom to form corner-sharing SMn3Cd 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 one Mn2+ and three Cd2+ atoms to form corner-sharing SMnCd3 tetrahedra. In the sixth S2- site, S2- is bonded to one Mn2+ and three Cd2+ atoms to form corner-sharing SMnCd3 tetrahedra.