Materials Data on MnCd4S5 by Materials Project

Abstract

MnCd4S5 is Chalcopyrite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with two equivalent MnS4 tetrahedra and corners with ten CdS4 tetrahedra. There are a spread of Mn–S bond distances ranging from 2.43–2.46 Å. There are five inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with four equivalent MnS4 tetrahedra and corners with eight CdS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.56–2.59 Å. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with two equivalent MnS4 tetrahedra and corners with ten CdS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.55–2.57 Å. In the third Cd2+ site, Cd2+ is bonded to four S2- atoms to form corner-sharing CdS4 tetrahedra. There are three shorter (2.55 Å) and one longer (2.56 Å) Cd–S bond lengths. In the fourth Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three equivalent MnS4 tetrahedra and corners with nine CdS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.57–2.59 Å. In the fifth Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with two equivalent MnS4 tetrahedra and corners with ten CdS4 tetrahedra. There are two shorter (2.57 Å) and two longer (2.58 Å) Cd–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Mn2+ and two Cd2+ atoms to form corner-sharing SMn2Cd2 tetrahedra. In the second S2- site, S2- is bonded to one Mn2+ and three Cd2+ atoms to form corner-sharing SMnCd3 tetrahedra. In the third S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 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 four Cd2+ atoms to form corner-sharing SCd4 tetrahedra.