Materials Data on Yb4CdS7 by Materials Project
Yb4CdS7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Yb–S bond distances ranging from 2.71–3.34 Å. In the second Yb3+ site, Yb3+ is bonded to seven S2- atoms to form distorted YbS7 pentagonal bipyramids that share corners with six YbS6 octahedra, edges with two equivalent CdS6 octahedra, edges with four YbS6 octahedra, and faces with two equivalent YbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 11–49°. There are a spread of Yb–S bond distances ranging from 2.72–3.13 Å. In the third Yb3+ site, Yb3+ is bonded to six S2- atoms to form YbS6 octahedra that share a cornercorner with one YbS6 octahedra, a cornercorner with one CdS6 octahedra, corners with four equivalent YbS7 pentagonal bipyramids, edges with two equivalent YbS6 octahedra, and an edgeedge with one YbS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 77–80°. There are a spread of Yb–S bond distances ranging from 2.68–2.87 Å. In the fourth Yb3+ site, Yb3+ is bonded to six S2- atoms to form YbS6 octahedra that share a cornercorner with one YbS6 octahedra, corners with two equivalent CdS6 octahedra, corners with two equivalent YbS7 pentagonal bipyramids, edges with two equivalent YbS6 octahedra, edges with three equivalent CdS6 octahedra, and edges with three equivalent YbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 2–80°. There are a spread of Yb–S bond distances ranging from 2.66–2.95 Å. Cd2+ is bonded to six S2- atoms to form distorted CdS6 octahedra that share corners with three YbS6 octahedra, edges with two equivalent CdS6 octahedra, edges with three equivalent YbS6 octahedra, and edges with two equivalent YbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 2–77°. There are a spread of Cd–S bond distances ranging from 2.52–3.04 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Yb3+, one Cd2+, and one S2- atom. The S–S bond length is 2.13 Å. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Yb3+, two equivalent Cd2+, and one S2- atom. The S–S bond length is 2.11 Å. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Yb3+ and one S2- atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Yb3+ and one S2- atom. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb3+ and one Cd2+ atom. In the sixth S2- site, S2- is bonded to four Yb3+ atoms to form SYb4 trigonal pyramids that share corners with two equivalent SYb4 trigonal pyramids and edges with two equivalent SYb4Cd2 octahedra. In the seventh S2- site, S2- is bonded to four Yb3+ and two equivalent Cd2+ atoms to form SYb4Cd2 octahedra that share edges with two equivalent SYb4Cd2 octahedra and edges with two equivalent SYb4 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:
- 1752517
- Report Number(s):
- mp-1215973
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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