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Title: Materials Data on AsPO5 by Materials Project

Abstract

AsPO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with two equivalent AsO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of As–O bond distances ranging from 1.80–1.89 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent AsO6 octahedra. The corner-sharing octahedra tilt angles range from 40–55°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one As5+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one As5+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent As5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one As5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degreesmore » geometry to one As5+ and one P5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-14367
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; AsPO5; As-O-P
OSTI Identifier:
1190634
DOI:
10.17188/1190634

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on AsPO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1190634.
Persson, Kristin, & Project, Materials. Materials Data on AsPO5 by Materials Project. United States. doi:10.17188/1190634.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on AsPO5 by Materials Project". United States. doi:10.17188/1190634. https://www.osti.gov/servlets/purl/1190634. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1190634,
title = {Materials Data on AsPO5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {AsPO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with two equivalent AsO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of As–O bond distances ranging from 1.80–1.89 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent AsO6 octahedra. The corner-sharing octahedra tilt angles range from 40–55°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one As5+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one As5+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent As5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one As5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one As5+ and one P5+ atom.},
doi = {10.17188/1190634},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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