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Title: Materials Data on LaP3H3O10 by Materials Project

Abstract

LaP3H3O10 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one LaP3H3O10 sheet oriented in the (0, 1, 0) direction. La2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.56 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted tetrahedral geometry to one H1+ and three O2- atoms. The P–H bond length is 1.42 Å. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded in a distorted tetrahedral geometry to one H1+ and three O2- atoms. The P–H bond length is 1.41 Å. There is two shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.47–1.51 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one P5+more » atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one La2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one La2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one La2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one La2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La2+ and one P5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-723406
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; LaP3H3O10; H-La-O-P
OSTI Identifier:
1287602
DOI:
10.17188/1287602

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on LaP3H3O10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287602.
Persson, Kristin, & Project, Materials. Materials Data on LaP3H3O10 by Materials Project. United States. doi:10.17188/1287602.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on LaP3H3O10 by Materials Project". United States. doi:10.17188/1287602. https://www.osti.gov/servlets/purl/1287602. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1287602,
title = {Materials Data on LaP3H3O10 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {LaP3H3O10 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one LaP3H3O10 sheet oriented in the (0, 1, 0) direction. La2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.56 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted tetrahedral geometry to one H1+ and three O2- atoms. The P–H bond length is 1.42 Å. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded in a distorted tetrahedral geometry to one H1+ and three O2- atoms. The P–H bond length is 1.41 Å. There is two shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.47–1.51 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one La2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one La2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one La2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one La2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La2+ and one P5+ atom.},
doi = {10.17188/1287602},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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