Materials Data on Ho2CdS4 by Materials Project

Abstract

CdHo2S4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to four S2- atoms to form HoS4 tetrahedra that share corners with six equivalent HoS6 octahedra and corners with six equivalent CdS6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are two shorter (2.60 Å) and two longer (2.61 Å) Ho–S bond lengths. In the second Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with six equivalent HoS4 tetrahedra, edges with two equivalent HoS6 octahedra, and edges with four equivalent CdS6 octahedra. There are four shorter (2.74 Å) and two longer (2.75 Å) Ho–S bond lengths. Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share corners with six equivalent HoS4 tetrahedra, edges with two equivalent CdS6 octahedra, and edges with four equivalent HoS6 octahedra. There are four shorter (2.74 Å) and two longer (2.79 Å) Cd–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ho3+ and one Cd2+ atom. In the second S2- site, S2- is bonded to two Ho3+ and two equivalent Cd2+ atoms to form a mixture of distorted corner and edge-sharing SHo2Cd2 trigonal pyramids.