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Title: Materials Data on LaP2H2(WO2)3 by Materials Project

Abstract

WLaP2H2(WO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four tungsten molecules and one LaP2H2(WO3)2 framework. In the LaP2H2(WO3)2 framework, La3+ is bonded to seven O2- atoms to form distorted LaO7 pentagonal bipyramids that share corners with five PHO3 tetrahedra, edges with two equivalent LaO7 pentagonal bipyramids, and an edgeedge with one PHO3 tetrahedra. There are a spread of La–O bond distances ranging from 2.37–2.66 Å. There are two inequivalent W+2.33+ sites. In the first W+2.33+ site, W+2.33+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.25 Å) and one longer (2.31 Å) W–O bond lengths. In the second W+2.33+ site, W+2.33+ is bonded in a single-bond geometry to one O2- atom. The W–O bond length is 2.24 Å. There are two inequivalent P1+ sites. In the first P1+ site, P1+ is bonded to one H and three O2- atoms to form distorted PHO3 tetrahedra that share corners with three equivalent LaO7 pentagonal bipyramids and an edgeedge with one LaO7 pentagonal bipyramid. The P–H bond length is 1.42 Å. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the second P1+ site, P1+ ismore » bonded to one H and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two equivalent LaO7 pentagonal bipyramids. The P–H bond length is 1.42 Å. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one P1+ atom. In the second H site, H is bonded in a single-bond geometry to one P1+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent La3+ and one P1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two W+2.33+ and one P1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one P1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one P1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one P1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+, one W+2.33+, and one P1+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1212648
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; LaP2H2(WO2)3; H-La-O-P-W
OSTI Identifier:
1672253
DOI:
https://doi.org/10.17188/1672253

Citation Formats

The Materials Project. Materials Data on LaP2H2(WO2)3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1672253.
The Materials Project. Materials Data on LaP2H2(WO2)3 by Materials Project. United States. doi:https://doi.org/10.17188/1672253
The Materials Project. 2019. "Materials Data on LaP2H2(WO2)3 by Materials Project". United States. doi:https://doi.org/10.17188/1672253. https://www.osti.gov/servlets/purl/1672253. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1672253,
title = {Materials Data on LaP2H2(WO2)3 by Materials Project},
author = {The Materials Project},
abstractNote = {WLaP2H2(WO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four tungsten molecules and one LaP2H2(WO3)2 framework. In the LaP2H2(WO3)2 framework, La3+ is bonded to seven O2- atoms to form distorted LaO7 pentagonal bipyramids that share corners with five PHO3 tetrahedra, edges with two equivalent LaO7 pentagonal bipyramids, and an edgeedge with one PHO3 tetrahedra. There are a spread of La–O bond distances ranging from 2.37–2.66 Å. There are two inequivalent W+2.33+ sites. In the first W+2.33+ site, W+2.33+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.25 Å) and one longer (2.31 Å) W–O bond lengths. In the second W+2.33+ site, W+2.33+ is bonded in a single-bond geometry to one O2- atom. The W–O bond length is 2.24 Å. There are two inequivalent P1+ sites. In the first P1+ site, P1+ is bonded to one H and three O2- atoms to form distorted PHO3 tetrahedra that share corners with three equivalent LaO7 pentagonal bipyramids and an edgeedge with one LaO7 pentagonal bipyramid. The P–H bond length is 1.42 Å. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the second P1+ site, P1+ is bonded to one H and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two equivalent LaO7 pentagonal bipyramids. The P–H bond length is 1.42 Å. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one P1+ atom. In the second H site, H is bonded in a single-bond geometry to one P1+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent La3+ and one P1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two W+2.33+ and one P1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one P1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one P1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one P1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+, one W+2.33+, and one P1+ atom.},
doi = {10.17188/1672253},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}