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Title: Materials Data on Al2P3(HO3)3 by Materials Project

Abstract

Al2P3(HO3)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent PHO3 tetrahedra and a faceface with one AlO6 octahedra. There is three shorter (1.84 Å) and three longer (1.99 Å) Al–O bond length. P5+ is bonded to one H1- and three O2- atoms to form distorted PHO3 tetrahedra that share corners with four equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 34–47°. The P–H bond length is 1.40 Å. There is two shorter (1.52 Å) and one longer (1.56 Å) P–O bond length. H1- is bonded in a single-bond geometry to one P5+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Al3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom.

Publication Date:
Other Number(s):
mp-23995
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; Al2P3(HO3)3; Al-H-O-P
OSTI Identifier:
1199852
DOI:
https://doi.org/10.17188/1199852

Citation Formats

The Materials Project. Materials Data on Al2P3(HO3)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199852.
The Materials Project. Materials Data on Al2P3(HO3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1199852
The Materials Project. 2020. "Materials Data on Al2P3(HO3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1199852. https://www.osti.gov/servlets/purl/1199852. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1199852,
title = {Materials Data on Al2P3(HO3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Al2P3(HO3)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent PHO3 tetrahedra and a faceface with one AlO6 octahedra. There is three shorter (1.84 Å) and three longer (1.99 Å) Al–O bond length. P5+ is bonded to one H1- and three O2- atoms to form distorted PHO3 tetrahedra that share corners with four equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 34–47°. The P–H bond length is 1.40 Å. There is two shorter (1.52 Å) and one longer (1.56 Å) P–O bond length. H1- is bonded in a single-bond geometry to one P5+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Al3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom.},
doi = {10.17188/1199852},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}