Materials Data on K9Ce(PS4)4 by Materials Project
K9Ce(PS4)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.33–3.78 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.20–3.88 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.19–3.52 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.19–3.53 Å. In the fifth K1+ site, K1+ is bonded to eight S2- atoms to form distorted KS8 hexagonal bipyramids that share edges with two equivalent CeS8 hexagonal bipyramids and edges with four PS4 tetrahedra. There are a spread of K–S bond distances ranging from 3.26–3.36 Å. Ce3+ is bonded to eight S2- atoms to form distorted CeS8 hexagonal bipyramids that share edges with two equivalent KS8 hexagonal bipyramids and edges with four PS4 tetrahedra. There are a spread of Ce–S bond distances ranging from 2.99–3.05 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share an edgeedge with one KS8 hexagonal bipyramid and an edgeedge with one CeS8 hexagonal bipyramid. There are a spread of P–S bond distances ranging from 2.04–2.08 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share an edgeedge with one KS8 hexagonal bipyramid and an edgeedge with one CeS8 hexagonal bipyramid. There are a spread of P–S bond distances ranging from 2.04–2.08 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four K1+, one Ce3+, and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four K1+, one Ce3+, and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, one Ce3+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one P5+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one P5+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to four K1+, one Ce3+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one P5+ atom. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one P5+ atom.
- 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:
- 1748002
- Report Number(s):
- mp-1212015
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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