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Title: Materials Data on AsPO4 by Materials Project

Abstract

AsPO4 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two AsPO4 sheets oriented in the (0, 0, 1) direction. As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.84 Å) and two longer (1.85 Å) As–O bond length. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one As3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one As3+ and one P5+ atom.

Publication Date:
Other Number(s):
mp-8140
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; AsPO4; As-O-P
OSTI Identifier:
1282260
DOI:
10.17188/1282260

Citation Formats

The Materials Project. Materials Data on AsPO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282260.
The Materials Project. Materials Data on AsPO4 by Materials Project. United States. doi:10.17188/1282260.
The Materials Project. 2020. "Materials Data on AsPO4 by Materials Project". United States. doi:10.17188/1282260. https://www.osti.gov/servlets/purl/1282260. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1282260,
title = {Materials Data on AsPO4 by Materials Project},
author = {The Materials Project},
abstractNote = {AsPO4 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two AsPO4 sheets oriented in the (0, 0, 1) direction. As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.84 Å) and two longer (1.85 Å) As–O bond length. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one As3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one As3+ and one P5+ atom.},
doi = {10.17188/1282260},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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