Materials Data on SnPSe3 by Materials Project
SnPSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sn2+ is bonded in a 3-coordinate geometry to six Se2- atoms. There are a spread of Sn–Se bond distances ranging from 2.77–3.40 Å. P4+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.23 Å) and one longer (2.32 Å) P–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Sn2+ and one Se2- atom. The Se–Se bond length is 2.37 Å. In the second Se2- site, Se2- is bonded in a distorted water-like geometry to three equivalent Sn2+ and one P4+ atom. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to one Sn2+, one P4+, and one Se2- 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:
- 1282394
- Report Number(s):
- mp-673705
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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