Materials Data on Nb(PS4)2 by Materials Project
P2NbS8 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two P2NbS8 sheets oriented in the (0, 0, 1) direction. Nb5+ is bonded in a 8-coordinate geometry to eight S+1.88- atoms. There are a spread of Nb–S bond distances ranging from 2.52–2.68 Å. P5+ is bonded to four S+1.88- atoms to form edge-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.00–2.15 Å. There are five inequivalent S+1.88- sites. In the first S+1.88- site, S+1.88- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one S+1.88- atom. The S–S bond length is 2.02 Å. In the second S+1.88- site, S+1.88- is bonded in an L-shaped geometry to two equivalent P5+ atoms. In the third S+1.88- site, S+1.88- is bonded in an L-shaped geometry to one Nb5+ and one P5+ atom. In the fourth S+1.88- site, S+1.88- is bonded in an L-shaped geometry to one Nb5+ and one P5+ atom. In the fifth S+1.88- site, S+1.88- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one S+1.88- 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:
- 1271147
- Report Number(s):
- mp-559923
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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