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Title: Materials Data on AlBP2H5NO9 by Materials Project

Abstract

AlBP2HO9NH4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonium molecules and one AlBP2HO9 framework. In the AlBP2HO9 framework, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one BO4 tetrahedra and corners with five PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.86–1.99 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one AlO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There is three shorter (1.47 Å) and one longer (1.50 Å) B–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AlO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–49°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent AlO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedramore » tilt angles range from 33–45°. There is three shorter (1.54 Å) and one longer (1.58 Å) P–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one 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. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Al3+, one B3+, and one H1+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-24757
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; AlBP2H5NO9; Al-B-H-N-O-P
OSTI Identifier:
1200222
DOI:
https://doi.org/10.17188/1200222

Citation Formats

The Materials Project. Materials Data on AlBP2H5NO9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1200222.
The Materials Project. Materials Data on AlBP2H5NO9 by Materials Project. United States. doi:https://doi.org/10.17188/1200222
The Materials Project. 2020. "Materials Data on AlBP2H5NO9 by Materials Project". United States. doi:https://doi.org/10.17188/1200222. https://www.osti.gov/servlets/purl/1200222. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1200222,
title = {Materials Data on AlBP2H5NO9 by Materials Project},
author = {The Materials Project},
abstractNote = {AlBP2HO9NH4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonium molecules and one AlBP2HO9 framework. In the AlBP2HO9 framework, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one BO4 tetrahedra and corners with five PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.86–1.99 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one AlO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There is three shorter (1.47 Å) and one longer (1.50 Å) B–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AlO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–49°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent AlO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–45°. There is three shorter (1.54 Å) and one longer (1.58 Å) P–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one 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. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Al3+, one B3+, and one H1+ atom.},
doi = {10.17188/1200222},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}