Materials Data on Sn2PCO6 by Materials Project
Abstract
Sn2CPO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.16 Å) and one longer (2.24 Å) Sn–O bond lengths. In the second Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sn–O bond distances ranging from 2.12–2.79 Å. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one longer (1.58 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Sn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one C3+ atom. In themore »
- Authors:
- Contributors:
-
Researcher:
- Publication Date:
- Other Number(s):
- mp-559291
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Product Type:
- Dataset
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Sn2PCO6; C-O-P-Sn
- OSTI Identifier:
- 1270766
- DOI:
- 10.17188/1270766
Citation Formats
Persson, Kristin, and Project, Materials. Materials Data on Sn2PCO6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1270766.
Persson, Kristin, & Project, Materials. Materials Data on Sn2PCO6 by Materials Project. United States. doi:10.17188/1270766.
Persson, Kristin, and Project, Materials. 2020.
"Materials Data on Sn2PCO6 by Materials Project". United States. doi:10.17188/1270766. https://www.osti.gov/servlets/purl/1270766. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1270766,
title = {Materials Data on Sn2PCO6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Sn2CPO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.16 Å) and one longer (2.24 Å) Sn–O bond lengths. In the second Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sn–O bond distances ranging from 2.12–2.79 Å. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one longer (1.58 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Sn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sn2+ and one C3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one P5+ atom.},
doi = {10.17188/1270766},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}