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Title: Materials Data on LaP3O7 by Materials Project

Abstract

LaP3O7 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one LaP3O7 sheet oriented in the (0, -1, 1) direction. La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.78 Å. There are three inequivalent P+3.67+ sites. In the first P+3.67+ site, P+3.67+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.72 Å. In the second P+3.67+ site, P+3.67+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.50 Å) and one longer (1.60 Å) P–O bond length. In the third P+3.67+ site, P+3.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one La3+ and one P+3.67+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent La3+ and one P+3.67+ atom. In the third O2- site, O2- is bonded inmore » a distorted bent 150 degrees geometry to two P+3.67+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one La3+ and one P+3.67+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one P+3.67+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one La3+ and one P+3.67+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one La3+ and one P+3.67+ atom.« less

Publication Date:
Other Number(s):
mp-1192037
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; LaP3O7; La-O-P
OSTI Identifier:
1747165
DOI:
https://doi.org/10.17188/1747165

Citation Formats

The Materials Project. Materials Data on LaP3O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1747165.
The Materials Project. Materials Data on LaP3O7 by Materials Project. United States. doi:https://doi.org/10.17188/1747165
The Materials Project. 2020. "Materials Data on LaP3O7 by Materials Project". United States. doi:https://doi.org/10.17188/1747165. https://www.osti.gov/servlets/purl/1747165. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1747165,
title = {Materials Data on LaP3O7 by Materials Project},
author = {The Materials Project},
abstractNote = {LaP3O7 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one LaP3O7 sheet oriented in the (0, -1, 1) direction. La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.78 Å. There are three inequivalent P+3.67+ sites. In the first P+3.67+ site, P+3.67+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.72 Å. In the second P+3.67+ site, P+3.67+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.50 Å) and one longer (1.60 Å) P–O bond length. In the third P+3.67+ site, P+3.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one La3+ and one P+3.67+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent La3+ and one P+3.67+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P+3.67+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one La3+ and one P+3.67+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one P+3.67+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one La3+ and one P+3.67+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one La3+ and one P+3.67+ atom.},
doi = {10.17188/1747165},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}