Materials Data on Sb2(PSe3)3 by Materials Project
Sb2(PSe3)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four Sb2(PSe3)3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Sb+1.50+ sites. In the first Sb+1.50+ site, Sb+1.50+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.68–2.76 Å. In the second Sb+1.50+ site, Sb+1.50+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.74–3.25 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.17 Å) and two longer (2.24 Å) P–Se bond lengths. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.25 Å. In the third P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.18 Å) and two longer (2.25 Å) P–Se bond lengths. There are nine inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to one Sb+1.50+ and one P5+ atom. In the second Se2- site, Se2- is bonded in an L-shaped geometry to one Sb+1.50+ and one P5+ atom. In the third Se2- site, Se2- is bonded in an L-shaped geometry to one Sb+1.50+ and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a distorted single-bond geometry to one Sb+1.50+ and one P5+ atom. In the fifth Se2- site, Se2- is bonded in an L-shaped geometry to one Sb+1.50+ and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a distorted single-bond geometry to one Sb+1.50+ and one P5+ atom. In the seventh Se2- site, Se2- is bonded in a distorted water-like geometry to one Sb+1.50+ and one P5+ atom. In the eighth Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Sb+1.50+ and one P5+ atom. In the ninth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Sb+1.50+ 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:
- 1191001
- Report Number(s):
- mp-15046
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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