Materials Data on Er2CdS4 by Materials Project

Abstract

Er2CdS4 is Spinel-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are ten inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to four S2- atoms to form ErS4 tetrahedra that share corners with three equivalent CdS6 octahedra and corners with nine ErS6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are three shorter (2.58 Å) and one longer (2.60 Å) Er–S bond lengths. In the second Er3+ site, Er3+ is bonded to four S2- atoms to form ErS4 tetrahedra that share corners with three equivalent CdS6 octahedra and corners with nine ErS6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are three shorter (2.58 Å) and one longer (2.61 Å) Er–S bond lengths. In the third Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three ErS4 tetrahedra, corners with three CdS4 tetrahedra, edges with two CdS6 octahedra, and edges with four equivalent ErS6 octahedra. There are a spread of Er–S bond distances ranging from 2.70–2.75 Å. In the fourth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share a cornercorner with one ErS4 tetrahedra, corners with five CdS4 tetrahedra, an edgeedge with one CdS6 octahedra, and edges with five ErS6 octahedra. There are a spread of Er–S bond distances ranging from 2.70–2.75 Å. In the fifth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with six CdS4 tetrahedra and edges with six ErS6 octahedra. There are three shorter (2.72 Å) and three longer (2.73 Å) Er–S bond lengths. In the sixth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with six CdS4 tetrahedra and edges with six ErS6 octahedra. There are three shorter (2.71 Å) and three longer (2.73 Å) Er–S bond lengths. In the seventh Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with six CdS4 tetrahedra and edges with six ErS6 octahedra. There are three shorter (2.72 Å) and three longer (2.73 Å) Er–S bond lengths. In the eighth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with six CdS4 tetrahedra and edges with six ErS6 octahedra. There are three shorter (2.72 Å) and three longer (2.73 Å) Er–S bond lengths. In the ninth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with two equivalent ErS4 tetrahedra, corners with four CdS4 tetrahedra, an edgeedge with one CdS6 octahedra, and edges with five ErS6 octahedra. All Er–S bond lengths are 2.72 Å. In the tenth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with six CdS4 tetrahedra and edges with six ErS6 octahedra. There are three shorter (2.71 Å) and three longer (2.73 Å) Er–S bond lengths. There are ten inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three equivalent CdS6 octahedra and corners with nine ErS6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are three shorter (2.57 Å) and one longer (2.62 Å) Cd–S bond lengths. In the second Cd2+ site, Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share corners with three equivalent ErS4 tetrahedra, corners with three equivalent CdS4 tetrahedra, and edges with six ErS6 octahedra. There are three shorter (2.71 Å) and three longer (2.79 Å) Cd–S bond lengths. In the third Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three equivalent CdS6 octahedra and corners with nine ErS6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are three shorter (2.56 Å) and one longer (2.62 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 twelve ErS6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are three shorter (2.59 Å) and one longer (2.60 Å) Cd–S bond lengths. In the fifth Cd2+ site, Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share corners with three equivalent ErS4 tetrahedra, corners with three equivalent CdS4 tetrahedra, and edges with six ErS6 octahedra. There are three shorter (2.71 Å) and three longer (2.78 Å) Cd–S bond lengths. In the sixth Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with twelve ErS6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. All Cd–S bond lengths are 2.59 Å. In the seventh Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with twelve ErS6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. All Cd–S bond lengths are 2.59 Å. In the eighth Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with twelve ErS6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are one shorter (2.58 Å) and three longer (2.59 Å) Cd–S bond lengths. In the ninth Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with twelve ErS6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are three shorter (2.59 Å) and one longer (2.60 Å) Cd–S bond lengths. In the tenth Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with twelve ErS6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are one shorter (2.57 Å) and three longer (2.60 Å) Cd–S bond lengths. There are twenty inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Er3+ and one Cd2+ atom to form distorted edge-sharing SEr3Cd trigonal pyramids. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Er3+ and two Cd2+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Er3+ and one Cd2+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Er3+ and two Cd2+ atoms. In the fifth S2- site, S2- is bonded to three Er3+ and one Cd2+ atom to form a mixture of distorted corner and edge-sharing SEr3Cd trigonal pyramids. In the sixth S2- site, S2- is bonded to four Er3+ atoms to form a mixture of distorted corner and edge-sharing SEr4 trigonal pyramids. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Er3+ and one Cd2+ atom. In the eighth S2- site, S2- is bonded to three Er3+ and one Cd2+ atom to form distorted SEr3Cd trigonal pyramids that share corners with six SEr3Cd trigonal pyramids and edges with three SEr4 trigonal pyramids. In the ninth S2- site, S2- is bonded to three Er3+ and one Cd2+ atom to form a mixture of distorted corner and edge-sharing SEr3Cd trigonal pyramids. In the tenth S2- site, S2- is bonded to four Er3+ atoms to form a mixture of distorted corner and edge-sharing SEr4 trigonal pyramids. In the eleventh S2- site, S2- is bonded to three equivalent Er3+ and one Cd2+ atom to form a mixture of distorted corner and edge-sharing SEr3Cd trigonal pyramids. In the twelfth S2- site, S2- is bonded to three Er3+ and one Cd2+ atom to form a mixture of distorted corner and edge-sharing SEr3Cd trigonal pyramids. In the thirteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+ and one Cd2+ atom. In the fourteenth S2- site, S2- is bonded to three equivalent Er3+ and one Cd2+ atom to form distorted corner-sharing SEr3Cd trigonal pyramids. In the fifteenth S2- site, S2- is bonded to three equivalent Er3+ and one Cd2+ atom to form a mixture of distorted corner and edge-sharing SEr3Cd trigonal pyramids. In the sixteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+ and one Cd2+ atom. In the seventeenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+ and one Cd2+ atom. In the eighteenth S2- site, S2- is bonded to three equivalent Er3+ and one Cd2+ atom to form distorted corner-sharing SEr3Cd trigonal pyramids. In the nineteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Er3+ and one Cd2+ atom. In the twentieth S2- site, S2- is bonded to three Er3+ and one Cd2+ atom to form distorted SEr3Cd trigonal pyramids that share corners with three SEr4 trigonal pyramids and edges with three SEr3Cd trigonal pyramids.