Materials Data on Ho2CdS4 by Materials Project

Dataset · Sat May 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1263349· OSTI ID:1263349

CdHo2S4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are fifteen inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to four S2- atoms to form HoS4 tetrahedra that share corners with three CdS6 octahedra and corners with nine HoS6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are three shorter (2.60 Å) and one longer (2.62 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 three HoS4 tetrahedra, corners with three CdS4 tetrahedra, edges with two equivalent CdS6 octahedra, and edges with four HoS6 octahedra. There are a spread of Ho–S bond distances ranging from 2.71–2.77 Å. In the third Ho3+ site, Ho3+ is bonded to four S2- atoms to form HoS4 tetrahedra that share corners with three CdS6 octahedra and corners with nine HoS6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are three shorter (2.60 Å) and one longer (2.62 Å) Ho–S bond lengths. In the fourth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three equivalent HoS4 tetrahedra, corners with three equivalent CdS4 tetrahedra, edges with two CdS6 octahedra, and edges with four HoS6 octahedra. There are a spread of Ho–S bond distances ranging from 2.71–2.76 Å. In the fifth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three HoS4 tetrahedra, corners with three CdS4 tetrahedra, edges with two equivalent CdS6 octahedra, and edges with four HoS6 octahedra. There are a spread of Ho–S bond distances ranging from 2.70–2.77 Å. In the sixth Ho3+ site, Ho3+ is bonded to four S2- atoms to form HoS4 tetrahedra that share corners with three CdS6 octahedra and corners with nine HoS6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Ho–S bond distances ranging from 2.59–2.62 Å. In the seventh Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three equivalent HoS4 tetrahedra, corners with three equivalent CdS4 tetrahedra, edges with two CdS6 octahedra, and edges with four HoS6 octahedra. There are a spread of Ho–S bond distances ranging from 2.71–2.76 Å. In the eighth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three HoS4 tetrahedra, corners with three CdS4 tetrahedra, edges with two equivalent CdS6 octahedra, and edges with four HoS6 octahedra. There are a spread of Ho–S bond distances ranging from 2.70–2.77 Å. In the ninth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three equivalent HoS4 tetrahedra, corners with three equivalent CdS4 tetrahedra, edges with two CdS6 octahedra, and edges with four HoS6 octahedra. There are a spread of Ho–S bond distances ranging from 2.72–2.75 Å. In the tenth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share a cornercorner with one HoS4 tetrahedra, corners with five CdS4 tetrahedra, and edges with six HoS6 octahedra. There are a spread of Ho–S bond distances ranging from 2.71–2.77 Å. In the eleventh Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three equivalent HoS4 tetrahedra, corners with three equivalent CdS4 tetrahedra, an edgeedge with one CdS6 octahedra, and edges with five HoS6 octahedra. There are a spread of Ho–S bond distances ranging from 2.71–2.77 Å. In the twelfth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share a cornercorner with one HoS4 tetrahedra, corners with five CdS4 tetrahedra, and edges with six HoS6 octahedra. There are a spread of Ho–S bond distances ranging from 2.70–2.77 Å. In the thirteenth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with two equivalent HoS4 tetrahedra, corners with four CdS4 tetrahedra, edges with two equivalent CdS6 octahedra, and edges with four HoS6 octahedra. There are a spread of Ho–S bond distances ranging from 2.71–2.77 Å. In the fourteenth Ho3+ site, Ho3+ is bonded to four S2- atoms to form HoS4 tetrahedra that share corners with two equivalent CdS6 octahedra and corners with ten HoS6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Ho–S bond distances ranging from 2.59–2.62 Å. In the fifteenth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with six CdS4 tetrahedra, an edgeedge with one CdS6 octahedra, and edges with five HoS6 octahedra. There are a spread of Ho–S bond distances ranging from 2.70–2.78 Å. 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 CdS6 octahedra and corners with nine HoS6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are three shorter (2.58 Å) and one longer (2.62 Å) Cd–S bond lengths. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three CdS6 octahedra and corners with nine HoS6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are three shorter (2.57 Å) and one longer (2.62 Å) Cd–S bond lengths. In the third Cd2+ site, Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share corners with three HoS4 tetrahedra, corners with three CdS4 tetrahedra, and edges with six HoS6 octahedra. There are a spread of Cd–S bond distances ranging from 2.73–2.78 Å. In the fourth Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three CdS6 octahedra and corners with nine HoS6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Cd–S bond distances ranging from 2.56–2.62 Å. In the fifth Cd2+ site, Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share corners with three HoS4 tetrahedra, corners with three CdS4 tetrahedra, and edges with six HoS6 octahedra. There are a spread of Cd–S bond distances ranging from 2.72–2.79 Å. In the sixth Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share a cornercorner with one CdS6 octahedra and corners with eleven HoS6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Cd–S bond distances ranging from 2.56–2.61 Å. In the seventh Cd2+ site, Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share corners with three HoS4 tetrahedra, corners with three CdS4 tetrahedra, and edges with six HoS6 octahedra. There are a spread of Cd–S bond distances ranging from 2.71–2.79 Å. In the eighth Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with two equivalent CdS6 octahedra and corners with ten HoS6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Cd–S bond distances ranging from 2.55–2.63 Å. In the ninth Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share a cornercorner with one CdS6 octahedra and corners with eleven HoS6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Cd–S bond distances ranging from 2.55–2.62 Å. In the tenth Cd2+ site, Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share corners with two equivalent HoS4 tetrahedra, corners with four CdS4 tetrahedra, and edges with six HoS6 octahedra. There are a spread of Cd–S bond distances ranging from 2.73–2.79 Å. There are thirty 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 in a distorted rectangular see-saw-like geometry to two Ho3+ and two Cd2+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ho3+ and two Cd2+ atoms. In the fourth S2- site, S2- is bonded to three Ho3+ and one Cd2+ atom to form a mixture of distorted edge and corner-sharing SHo3Cd trigonal pyramids. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ho3+ and one Cd2+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Ho3+ and two Cd2+ atoms. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ho3+ and two Cd2+ atoms. In the eighth S2- site, S2- is bonded to three Ho3+ and one Cd2+ atom to form a mixture of distorted edge and corner-sharing SHo3Cd trigonal pyramids. In the ninth S2- site, S2- is bonded to four Ho3+ atoms to form a mixture of distorted edge and corner-sharing SHo4 trigonal pyramids. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ho3+ and one Cd2+ atom. In the eleventh S2- site, S2- is bonded to three Ho3+ and one Cd2+ atom to form a mixture of distorted edge and corner-sharing SHo3Cd trigonal pyramids. In the twelfth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Ho3+ and two Cd2+ atoms. In the thirteenth S2- site, S2- is bonded to three Ho3+ and one Cd2+ atom to form a mixture of distorted edge and corner-sharing SHo3Cd trigonal pyramids. In the fourteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Ho3+ and two Cd2+ atoms. In the fifteenth S2- site, S2- is bonded to four Ho3+ atoms to form a mixture of distorted edge and corner-sharing SHo4 trigonal pyramids. In the sixteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ho3+ and one Cd2+ atom. In the seventeenth S2- site, S2- is bonded to three Ho3+ and one Cd2+ atom to form a mixture of distorted edge and corner-sharing SHo3Cd trigonal pyramids. In the eighteenth S2- site, S2- is bonded in a distorted trigonal pyramidal geometry to three Ho3+ and one Cd2+ atom. In the nineteenth S2- site, S2- is bonded to three Ho3+ and one Cd2+ atom to form a mixture of distorted edge and corner-sharing SHo3Cd trigonal pyramids. In the twentieth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ho3+ and one Cd2+ atom. In the twenty-first S2- site, S2- is bonded to four Ho3+ atoms to form a mixture of distorted edge and corner-sharing SHo4 trigonal pyramids. In the twenty-second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ho3+ and one Cd2+ atom. In the twenty-third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ho3+ and one Cd2+ atom. In the twenty-fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Ho3+ atoms. In the twenty-fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ho3+ and two Cd2+ atoms. In the twenty-sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Ho3+ and two Cd2+ atoms. In the twenty-seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ho3+ and one Cd2+ atom. In the twenty-eighth S2- site, S2- is bonded to three Ho3+ and one Cd2+ atom to form a mixture of distorted edge and corner-sharing SHo3Cd trigonal pyramids. In the twenty-ninth S2- site, S2- is bonded to two equivalent Ho3+ and two Cd2+ atoms to form distorted edge-sharing SHo2Cd2 trigonal pyramids. In the thirtieth S2- site, S2- is bonded to four Ho3+ atoms to form a mixture of distorted edge and corner-sharing SHo4 trigonal pyramids.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1263349
• Report Number(s): mp-531811
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cd-Ho-S
Ho2CdS4
crystal structure