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Title: Materials Data on LaP3H3WO9 by Materials Project

Abstract

LaWP3H3O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.84 Å. W3+ is bonded to one H1- and four O2- atoms to form distorted WHO4 square pyramids that share corners with five PHO3 tetrahedra. The W–H bond length is 2.01 Å. There are a spread of W–O bond distances ranging from 2.09–2.14 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one H1- and three O2- atoms to form distorted PHO3 tetrahedra that share a cornercorner with one WHO4 square pyramid. The P–H bond length is 1.40 Å. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to one H1- and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two equivalent WHO4 square pyramids. The P–H bond length is 1.47 Å. There are a spread of P–O bond distances ranging from 1.51–1.53 Å. In the third P5+ site, P5+ is bonded to one H1- and three O2- atoms to form distorted PHO3 tetrahedra thatmore » share corners with two equivalent WHO4 square pyramids. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.51–1.57 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 bent 120 degrees geometry to one W3+ and one P5+ atom. In the third H1- site, H1- is bonded in a single-bond geometry to one P5+ atom. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one La3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one La3+, one W3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one La3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent La3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-1212220
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; LaP3H3WO9; H-La-O-P-W
OSTI Identifier:
1699525
DOI:
https://doi.org/10.17188/1699525

Citation Formats

The Materials Project. Materials Data on LaP3H3WO9 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1699525.
The Materials Project. Materials Data on LaP3H3WO9 by Materials Project. United States. doi:https://doi.org/10.17188/1699525
The Materials Project. 2019. "Materials Data on LaP3H3WO9 by Materials Project". United States. doi:https://doi.org/10.17188/1699525. https://www.osti.gov/servlets/purl/1699525. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1699525,
title = {Materials Data on LaP3H3WO9 by Materials Project},
author = {The Materials Project},
abstractNote = {LaWP3H3O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.84 Å. W3+ is bonded to one H1- and four O2- atoms to form distorted WHO4 square pyramids that share corners with five PHO3 tetrahedra. The W–H bond length is 2.01 Å. There are a spread of W–O bond distances ranging from 2.09–2.14 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one H1- and three O2- atoms to form distorted PHO3 tetrahedra that share a cornercorner with one WHO4 square pyramid. The P–H bond length is 1.40 Å. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to one H1- and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two equivalent WHO4 square pyramids. The P–H bond length is 1.47 Å. There are a spread of P–O bond distances ranging from 1.51–1.53 Å. In the third P5+ site, P5+ is bonded to one H1- and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two equivalent WHO4 square pyramids. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.51–1.57 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 bent 120 degrees geometry to one W3+ and one P5+ atom. In the third H1- site, H1- is bonded in a single-bond geometry to one P5+ atom. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one La3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one La3+, one W3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one La3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent La3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one P5+ atom.},
doi = {10.17188/1699525},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}