Materials Data on Ho2CdSe4 by Materials Project
Ho2CdSe4 is Spinel-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are ten inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to four Se2- atoms to form HoSe4 tetrahedra that share corners with three equivalent CdSe6 octahedra and corners with nine HoSe6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are three shorter (2.71 Å) and one longer (2.73 Å) Ho–Se bond lengths. In the second Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share corners with three HoSe4 tetrahedra, corners with three CdSe4 tetrahedra, edges with two CdSe6 octahedra, and edges with four equivalent HoSe6 octahedra. There are a spread of Ho–Se bond distances ranging from 2.84–2.89 Å. In the third Ho3+ site, Ho3+ is bonded to four Se2- atoms to form HoSe4 tetrahedra that share corners with three equivalent CdSe6 octahedra and corners with nine HoSe6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are three shorter (2.72 Å) and one longer (2.74 Å) Ho–Se bond lengths. In the fourth Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share corners with three HoSe4 tetrahedra, corners with three CdSe4 tetrahedra, edges with two CdSe6 octahedra, and edges with four equivalent HoSe6 octahedra. There are a spread of Ho–Se bond distances ranging from 2.84–2.90 Å. In the fifth Ho3+ site, Ho3+ is bonded to four Se2- atoms to form HoSe4 tetrahedra that share corners with three equivalent CdSe6 octahedra and corners with nine HoSe6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are three shorter (2.72 Å) and one longer (2.74 Å) Ho–Se bond lengths. In the sixth Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share a cornercorner with one HoSe4 tetrahedra, corners with five CdSe4 tetrahedra, an edgeedge with one CdSe6 octahedra, and edges with five HoSe6 octahedra. There are a spread of Ho–Se bond distances ranging from 2.84–2.89 Å. In the seventh Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share corners with six CdSe4 tetrahedra and edges with six HoSe6 octahedra. There are three shorter (2.86 Å) and three longer (2.87 Å) Ho–Se bond lengths. In the eighth Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share corners with six CdSe4 tetrahedra and edges with six HoSe6 octahedra. There are three shorter (2.86 Å) and three longer (2.87 Å) Ho–Se bond lengths. In the ninth Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share corners with two equivalent HoSe4 tetrahedra, corners with four CdSe4 tetrahedra, an edgeedge with one CdSe6 octahedra, and edges with five HoSe6 octahedra. There are four shorter (2.86 Å) and two longer (2.87 Å) Ho–Se bond lengths. In the tenth Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share corners with six CdSe4 tetrahedra and edges with six HoSe6 octahedra. There are three shorter (2.85 Å) and three longer (2.87 Å) Ho–Se bond lengths. There are ten inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with three equivalent CdSe6 octahedra and corners with nine HoSe6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are three shorter (2.68 Å) and one longer (2.74 Å) Cd–Se bond lengths. In the second Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with three equivalent CdSe6 octahedra and corners with nine HoSe6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are three shorter (2.68 Å) and one longer (2.73 Å) Cd–Se bond lengths. In the third Cd2+ site, Cd2+ is bonded to six Se2- atoms to form CdSe6 octahedra that share corners with three equivalent HoSe4 tetrahedra, corners with three equivalent CdSe4 tetrahedra, and edges with six HoSe6 octahedra. There are three shorter (2.83 Å) and three longer (2.91 Å) Cd–Se bond lengths. In the fourth Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with three equivalent CdSe6 octahedra and corners with nine HoSe6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are three shorter (2.69 Å) and one longer (2.74 Å) Cd–Se bond lengths. In the fifth Cd2+ site, Cd2+ is bonded to six Se2- atoms to form CdSe6 octahedra that share corners with three equivalent HoSe4 tetrahedra, corners with three equivalent CdSe4 tetrahedra, and edges with six HoSe6 octahedra. There are three shorter (2.84 Å) and three longer (2.90 Å) Cd–Se bond lengths. In the sixth Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with twelve HoSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are one shorter (2.69 Å) and three longer (2.71 Å) Cd–Se bond lengths. In the seventh Cd2+ site, Cd2+ is bonded to six Se2- atoms to form CdSe6 octahedra that share corners with three equivalent HoSe4 tetrahedra, corners with three equivalent CdSe4 tetrahedra, and edges with six HoSe6 octahedra. There are three shorter (2.83 Å) and three longer (2.90 Å) Cd–Se bond lengths. In the eighth Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with twelve HoSe6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. All Cd–Se bond lengths are 2.71 Å. In the ninth Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with twelve HoSe6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are one shorter (2.70 Å) and three longer (2.71 Å) Cd–Se bond lengths. In the tenth Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with twelve HoSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are one shorter (2.68 Å) and three longer (2.71 Å) Cd–Se bond lengths. There are twenty inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two equivalent Ho3+ and two Cd2+ atoms. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ho3+ and one Cd2+ atom. In the third Se2- site, Se2- is bonded to three Ho3+ and one Cd2+ atom to form a mixture of distorted edge and corner-sharing SeHo3Cd trigonal pyramids. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ho3+ and two Cd2+ atoms. In the fifth Se2- site, Se2- is bonded to four Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo4 trigonal pyramids. In the sixth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ho3+ and one Cd2+ atom. In the seventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ho3+ and two Cd2+ atoms. In the eighth Se2- site, Se2- is bonded to three Ho3+ and one Cd2+ atom to form distorted SeHo3Cd trigonal pyramids that share corners with three SeHo3Cd trigonal pyramids and edges with three SeHo4 trigonal pyramids. In the ninth Se2- site, Se2- is bonded to four Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo4 trigonal pyramids. In the tenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ho3+ and one Cd2+ atom. In the eleventh Se2- site, Se2- is bonded to three Ho3+ and one Cd2+ atom to form distorted SeHo3Cd trigonal pyramids that share corners with three SeHo3Cd trigonal pyramids and edges with three SeHo4 trigonal pyramids. In the twelfth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Ho3+ and one Cd2+ atom. In the thirteenth Se2- site, Se2- is bonded to four Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo4 trigonal pyramids. In the fourteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ho3+ and one Cd2+ atom. In the fifteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Ho3+ and one Cd2+ atom. In the sixteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Ho3+ and one Cd2+ atom. In the seventeenth Se2- site, Se2- is bonded to three equivalent Ho3+ and one Cd2+ atom to form distorted corner-sharing SeHo3Cd trigonal pyramids. In the eighteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ho3+ and one Cd2+ atom. In the nineteenth Se2- site, Se2- is bonded to three Ho3+ and one Cd2+ atom to form distorted SeHo3Cd trigonal pyramids that share corners with three SeHo4 trigonal pyramids and edges with three SeHo3Cd trigonal pyramids. In the twentieth Se2- site, Se2- is bonded to three equivalent Ho3+ and one Cd2+ atom to form distorted edge-sharing SeHo3Cd trigonal pyramids.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1263307
- Report Number(s):
- mp-531201
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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