Materials Data on Cs3P7 by Materials Project
Cs3P7 crystallizes in the tetragonal P4_1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to ten P+0.43- atoms. There are a spread of Cs–P bond distances ranging from 3.66–4.05 Å. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to nine P+0.43- atoms. There are a spread of Cs–P bond distances ranging from 3.69–4.20 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight P+0.43- atoms. There are a spread of Cs–P bond distances ranging from 3.64–3.94 Å. There are seven inequivalent P+0.43- sites. In the first P+0.43- site, P+0.43- is bonded in a 7-coordinate geometry to four Cs1+ and three P+0.43- atoms. There are a spread of P–P bond distances ranging from 2.14–2.31 Å. In the second P+0.43- site, P+0.43- is bonded in a 6-coordinate geometry to three Cs1+ and three P+0.43- atoms. There are one shorter (2.14 Å) and one longer (2.31 Å) P–P bond lengths. In the third P+0.43- site, P+0.43- is bonded to four Cs1+ and two P+0.43- atoms to form distorted PCs4P2 pentagonal pyramids that share corners with two equivalent PCs3P3 octahedra, corners with two equivalent PCs4P2 pentagonal pyramids, and an edgeedge with one PCs3P3 octahedra. The corner-sharing octahedra tilt angles range from 37–145°. There are one shorter (2.14 Å) and one longer (2.20 Å) P–P bond lengths. In the fourth P+0.43- site, P+0.43- is bonded in a 6-coordinate geometry to four Cs1+ and two P+0.43- atoms. The P–P bond length is 2.19 Å. In the fifth P+0.43- site, P+0.43- is bonded in a 7-coordinate geometry to five Cs1+ and two P+0.43- atoms. The P–P bond length is 2.20 Å. In the sixth P+0.43- site, P+0.43- is bonded to three Cs1+ and three P+0.43- atoms to form distorted PCs3P3 octahedra that share corners with two equivalent PCs3P3 octahedra, corners with two equivalent PCs4P2 pentagonal pyramids, and an edgeedge with one PCs4P2 pentagonal pyramid. The corner-sharing octahedral tilt angles are 61°. In the seventh P+0.43- site, P+0.43- is bonded in a 7-coordinate geometry to four Cs1+ and three P+0.43- atoms.
- 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:
- 1264957
- Report Number(s):
- mp-541113
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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