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Title: Materials Data on P(HO)3 by Materials Project

Abstract

H3PO3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.58–1.79 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.61–1.69 Å. In the third P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.57–1.69 Å. In the fourth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.61–1.67 Å. There are twelve inequivalent H+0.33+ sites. In the first H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the second H+0.33+ site, H+0.33+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.42 Å) H–O bond length. In the third H+0.33+ site, H+0.33+more » is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the fourth H+0.33+ site, H+0.33+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. In the fifth H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the sixth H+0.33+ site, H+0.33+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.40 Å) H–O bond length. In the seventh H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the tenth H+0.33+ site, H+0.33+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. In the eleventh H+0.33+ site, H+0.33+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.49 Å) H–O bond length. In the twelfth H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one P5+ and two H+0.33+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H+0.33+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one P5+ and two H+0.33+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one P5+ and two H+0.33+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H+0.33+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one P5+ and one H+0.33+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one P5+ and two H+0.33+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one P5+ and one H+0.33+ atom. In the ninth O2- site, O2- is bonded in a water-like geometry to one P5+ and one H+0.33+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H+0.33+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one P5+ and two H+0.33+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ and two H+0.33+ atoms.« less

Publication Date:
Other Number(s):
mp-625254
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; P(HO)3; H-O-P
OSTI Identifier:
1278341
DOI:
10.17188/1278341

Citation Formats

The Materials Project. Materials Data on P(HO)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278341.
The Materials Project. Materials Data on P(HO)3 by Materials Project. United States. doi:10.17188/1278341.
The Materials Project. 2020. "Materials Data on P(HO)3 by Materials Project". United States. doi:10.17188/1278341. https://www.osti.gov/servlets/purl/1278341. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1278341,
title = {Materials Data on P(HO)3 by Materials Project},
author = {The Materials Project},
abstractNote = {H3PO3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.58–1.79 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.61–1.69 Å. In the third P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.57–1.69 Å. In the fourth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.61–1.67 Å. There are twelve inequivalent H+0.33+ sites. In the first H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the second H+0.33+ site, H+0.33+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.42 Å) H–O bond length. In the third H+0.33+ site, H+0.33+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the fourth H+0.33+ site, H+0.33+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. In the fifth H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the sixth H+0.33+ site, H+0.33+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.40 Å) H–O bond length. In the seventh H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the tenth H+0.33+ site, H+0.33+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. In the eleventh H+0.33+ site, H+0.33+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.49 Å) H–O bond length. In the twelfth H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one P5+ and two H+0.33+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H+0.33+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one P5+ and two H+0.33+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one P5+ and two H+0.33+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H+0.33+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one P5+ and one H+0.33+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one P5+ and two H+0.33+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one P5+ and one H+0.33+ atom. In the ninth O2- site, O2- is bonded in a water-like geometry to one P5+ and one H+0.33+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H+0.33+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one P5+ and two H+0.33+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ and two H+0.33+ atoms.},
doi = {10.17188/1278341},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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