Materials Data on NbP2Se2Cl5 by Materials Project
NbCl5(PSe)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight niobium(v) chloride molecules and four PSe clusters. In each PSe cluster, there are four inequivalent P2+ sites. In the first P2+ site, P2+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.27 Å) and one longer (2.29 Å) P–Se bond lengths. In the second P2+ site, P2+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.27 Å) and one longer (2.29 Å) P–Se bond lengths. In the third P2+ site, P2+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.29 Å) and one longer (2.31 Å) P–Se bond lengths. In the fourth P2+ site, P2+ is bonded in a single-bond geometry to one Se2- atom. The P–Se bond length is 2.22 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to two P2+ atoms. In the second Se2- site, Se2- is bonded in a water-like geometry to two P2+ atoms. In the third Se2- site, Se2- is bonded in a distorted water-like geometry to two P2+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted L-shaped geometry to two P2+ 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:
- 1275733
- Report Number(s):
- mp-570486
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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