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Title: Materials Data on LaP3(HO)6 by Materials Project

Abstract

(LaP3H5O6)2H2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of one hydrogen molecule and one LaP3H5O6 framework. In the LaP3H5O6 framework, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.73 Å. There are three inequivalent P+2.33+ sites. In the first P+2.33+ site, P+2.33+ is bonded in a distorted trigonal non-coplanar geometry to one H+0.33+ and two O2- atoms. The P–H bond length is 1.43 Å. There is one shorter (1.53 Å) and one longer (1.55 Å) P–O bond length. In the second P+2.33+ site, P+2.33+ is bonded in a distorted tetrahedral geometry to two H+0.33+ and two O2- atoms. Both P–H bond lengths are 1.42 Å. There is one shorter (1.53 Å) and one longer (1.55 Å) P–O bond length. In the third P+2.33+ site, P+2.33+ is bonded in a distorted tetrahedral geometry to two H+0.33+ and two O2- atoms. There is one shorter (1.39 Å) and one longer (1.42 Å) P–H bond length. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. There are five inequivalent H+0.33+ sites. In the first H+0.33+ site, H+0.33+ is bondedmore » in a single-bond geometry to one P+2.33+ atom. In the second H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P+2.33+ atom. In the third H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P+2.33+ atom. In the fourth H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P+2.33+ atom. In the fifth H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P+2.33+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one P+2.33+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one P+2.33+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one P+2.33+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one P+2.33+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one P+2.33+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one P+2.33+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-740930
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; LaP3(HO)6; H-La-O-P
OSTI Identifier:
1287951
DOI:
10.17188/1287951

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on LaP3(HO)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287951.
Persson, Kristin, & Project, Materials. Materials Data on LaP3(HO)6 by Materials Project. United States. doi:10.17188/1287951.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on LaP3(HO)6 by Materials Project". United States. doi:10.17188/1287951. https://www.osti.gov/servlets/purl/1287951. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1287951,
title = {Materials Data on LaP3(HO)6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {(LaP3H5O6)2H2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of one hydrogen molecule and one LaP3H5O6 framework. In the LaP3H5O6 framework, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.73 Å. There are three inequivalent P+2.33+ sites. In the first P+2.33+ site, P+2.33+ is bonded in a distorted trigonal non-coplanar geometry to one H+0.33+ and two O2- atoms. The P–H bond length is 1.43 Å. There is one shorter (1.53 Å) and one longer (1.55 Å) P–O bond length. In the second P+2.33+ site, P+2.33+ is bonded in a distorted tetrahedral geometry to two H+0.33+ and two O2- atoms. Both P–H bond lengths are 1.42 Å. There is one shorter (1.53 Å) and one longer (1.55 Å) P–O bond length. In the third P+2.33+ site, P+2.33+ is bonded in a distorted tetrahedral geometry to two H+0.33+ and two O2- atoms. There is one shorter (1.39 Å) and one longer (1.42 Å) P–H bond length. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. There are five inequivalent H+0.33+ sites. In the first H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P+2.33+ atom. In the second H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P+2.33+ atom. In the third H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P+2.33+ atom. In the fourth H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P+2.33+ atom. In the fifth H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P+2.33+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one P+2.33+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one P+2.33+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one P+2.33+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one P+2.33+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one P+2.33+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one P+2.33+ atom.},
doi = {10.17188/1287951},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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