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Title: Materials Data on BePH4NO4 by Materials Project

Abstract

BePO4NH4 is Low Tridymite-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of four ammonium molecules and one BePO4 framework. In the BePO4 framework, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.63–1.65 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent BeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Be2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Be2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Be2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Be2+ and one P5+ atom.

Authors:
Publication Date:
Other Number(s):
mp-24473
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; BePH4NO4; Be-H-N-O-P
OSTI Identifier:
1200113
DOI:
https://doi.org/10.17188/1200113

Citation Formats

The Materials Project. Materials Data on BePH4NO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1200113.
The Materials Project. Materials Data on BePH4NO4 by Materials Project. United States. doi:https://doi.org/10.17188/1200113
The Materials Project. 2020. "Materials Data on BePH4NO4 by Materials Project". United States. doi:https://doi.org/10.17188/1200113. https://www.osti.gov/servlets/purl/1200113. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1200113,
title = {Materials Data on BePH4NO4 by Materials Project},
author = {The Materials Project},
abstractNote = {BePO4NH4 is Low Tridymite-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of four ammonium molecules and one BePO4 framework. In the BePO4 framework, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.63–1.65 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent BeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Be2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Be2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Be2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Be2+ and one P5+ atom.},
doi = {10.17188/1200113},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}