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Title: Materials Data on AlP(H2O3)2 by Materials Project

Abstract

AlPO4(H2O)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.88–1.96 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.57 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and onemore » longer (1.67 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Al3+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Al3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Al3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Al3+, one P5+, and one H1+ atom.« less

Publication Date:
Other Number(s):
mp-24045
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(H2O3)2; Al-H-O-P
OSTI Identifier:
1199880
DOI:
https://doi.org/10.17188/1199880

Citation Formats

The Materials Project. Materials Data on AlP(H2O3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199880.
The Materials Project. Materials Data on AlP(H2O3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1199880
The Materials Project. 2020. "Materials Data on AlP(H2O3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1199880. https://www.osti.gov/servlets/purl/1199880. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1199880,
title = {Materials Data on AlP(H2O3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {AlPO4(H2O)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.88–1.96 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.57 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Al3+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Al3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Al3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Al3+, one P5+, and one H1+ atom.},
doi = {10.17188/1199880},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}