Materials Data on Ho4CdS7 by Materials Project
Ho4CdS7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to seven S2- atoms to form distorted HoS7 pentagonal bipyramids that share corners with four HoS6 octahedra, corners with four equivalent CdS6 octahedra, an edgeedge with one CdS6 octahedra, edges with three equivalent HoS6 octahedra, edges with two equivalent HoS7 pentagonal bipyramids, and faces with two equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–70°. There are a spread of Ho–S bond distances ranging from 2.71–3.04 Å. In the second Ho3+ site, Ho3+ is bonded to seven S2- atoms to form distorted HoS7 pentagonal bipyramids that share corners with two equivalent CdS6 octahedra, corners with six HoS6 octahedra, edges with four HoS6 octahedra, edges with two equivalent HoS7 pentagonal bipyramids, and faces with two equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 21–69°. There are a spread of Ho–S bond distances ranging from 2.70–2.97 Å. In the third Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share a cornercorner with one HoS6 octahedra, a cornercorner with one CdS6 octahedra, corners with four HoS7 pentagonal bipyramids, edges with two equivalent HoS6 octahedra, and edges with six HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–S bond distances ranging from 2.65–2.74 Å. In the fourth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share a cornercorner with one HoS6 octahedra, corners with two equivalent CdS6 octahedra, corners with six HoS7 pentagonal bipyramids, edges with two equivalent HoS6 octahedra, edges with three equivalent CdS6 octahedra, and an edgeedge with one HoS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–54°. There are a spread of Ho–S bond distances ranging from 2.64–2.78 Å. Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share corners with three HoS6 octahedra, corners with six HoS7 pentagonal bipyramids, edges with two equivalent CdS6 octahedra, edges with three equivalent HoS6 octahedra, and an edgeedge with one HoS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–56°. There are a spread of Cd–S bond distances ranging from 2.66–2.79 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to four Ho3+ and one Cd2+ atom to form distorted SHo4Cd trigonal bipyramids that share corners with five SHo3Cd tetrahedra, corners with four SHo5 trigonal bipyramids, an edgeedge with one SHo4 tetrahedra, and edges with five SHo4Cd trigonal bipyramids. In the second S2- site, S2- is bonded to three Ho3+ and two equivalent Cd2+ atoms to form distorted SHo3Cd2 trigonal bipyramids that share corners with five SHo3Cd tetrahedra, corners with four SHo5 trigonal bipyramids, an edgeedge with one SHo3Cd tetrahedra, and edges with five SHo4Cd trigonal bipyramids. In the third S2- site, S2- is bonded to five Ho3+ atoms to form distorted SHo5 trigonal bipyramids that share corners with four equivalent SHo3Cd tetrahedra, corners with six SHo4Cd trigonal bipyramids, edges with three SHo3Cd tetrahedra, and edges with six SHo3Cd2 trigonal bipyramids. In the fourth S2- site, S2- is bonded to five Ho3+ atoms to form distorted SHo5 trigonal bipyramids that share corners with four equivalent SHo4 tetrahedra, corners with six SHo4Cd trigonal bipyramids, edges with three SHo3Cd tetrahedra, and edges with six SHo4Cd trigonal bipyramids. In the fifth S2- site, S2- is bonded to three Ho3+ and one Cd2+ atom to form distorted SHo3Cd tetrahedra that share corners with three SHo3Cd tetrahedra, corners with nine SHo4Cd trigonal bipyramids, and edges with four SHo3Cd2 trigonal bipyramids. In the sixth S2- site, S2- is bonded to four Ho3+ atoms to form distorted SHo4 tetrahedra that share corners with three SHo3Cd tetrahedra, corners with nine SHo4Cd trigonal bipyramids, and edges with four SHo4Cd trigonal bipyramids. In the seventh S2- site, S2- is bonded in a square co-planar geometry to two equivalent Ho3+ and two equivalent Cd2+ atoms.
- 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:
- 1747306
- Report Number(s):
- mp-1223995
- Country of Publication:
- United States
- Language:
- English
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