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Title: Materials Data on BPH4NO4F by Materials Project

Abstract

NH4BPO4F crystallizes in the cubic P2_13 space group. The structure is three-dimensional and consists of four ammonium molecules and one BPO4F framework. In the BPO4F framework, B3+ is bonded to three equivalent O2- and one F1- atom to form BO3F tetrahedra that share corners with three equivalent PO4 tetrahedra. All B–O bond lengths are 1.47 Å. The B–F bond length is 1.41 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent BO3F tetrahedra. There is one shorter (1.51 Å) and three longer (1.57 Å) P–O bond length. There are two 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 B3+ and one P5+ atom. F1- is bonded in a single-bond geometry to one B3+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1195775
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; BPH4NO4F; B-F-H-N-O-P
OSTI Identifier:
1742002
DOI:
https://doi.org/10.17188/1742002

Citation Formats

The Materials Project. Materials Data on BPH4NO4F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1742002.
The Materials Project. Materials Data on BPH4NO4F by Materials Project. United States. doi:https://doi.org/10.17188/1742002
The Materials Project. 2020. "Materials Data on BPH4NO4F by Materials Project". United States. doi:https://doi.org/10.17188/1742002. https://www.osti.gov/servlets/purl/1742002. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1742002,
title = {Materials Data on BPH4NO4F by Materials Project},
author = {The Materials Project},
abstractNote = {NH4BPO4F crystallizes in the cubic P2_13 space group. The structure is three-dimensional and consists of four ammonium molecules and one BPO4F framework. In the BPO4F framework, B3+ is bonded to three equivalent O2- and one F1- atom to form BO3F tetrahedra that share corners with three equivalent PO4 tetrahedra. All B–O bond lengths are 1.47 Å. The B–F bond length is 1.41 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent BO3F tetrahedra. There is one shorter (1.51 Å) and three longer (1.57 Å) P–O bond length. There are two 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 B3+ and one P5+ atom. F1- is bonded in a single-bond geometry to one B3+ atom.},
doi = {10.17188/1742002},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}