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Title: Materials Data on AlP(HO2)2 by Materials Project

Abstract

AlPO4H2 is High (Orthorhombic) Tridymite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of eight hydrogen molecules and one AlPO4 framework. In the AlPO4 framework, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.76 Å) Al–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra. There is two shorter (1.53 Å) and two longer (1.54 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Al3+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Al3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom.

Publication Date:
Other Number(s):
mp-1214940
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; AlP(HO2)2; Al-H-O-P
OSTI Identifier:
1707136
DOI:
https://doi.org/10.17188/1707136

Citation Formats

The Materials Project. Materials Data on AlP(HO2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1707136.
The Materials Project. Materials Data on AlP(HO2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1707136
The Materials Project. 2020. "Materials Data on AlP(HO2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1707136. https://www.osti.gov/servlets/purl/1707136. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1707136,
title = {Materials Data on AlP(HO2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {AlPO4H2 is High (Orthorhombic) Tridymite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of eight hydrogen molecules and one AlPO4 framework. In the AlPO4 framework, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.76 Å) Al–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra. There is two shorter (1.53 Å) and two longer (1.54 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Al3+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Al3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom.},
doi = {10.17188/1707136},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}