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Title: Materials Data on NaMgPH12O11 by Materials Project

Abstract

NaMgPH12O11 crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra and edges with two equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.39 Å) and two longer (2.74 Å) Na–O bond lengths. Mg is bonded to six O atoms to form MgO6 octahedra that share edges with two equivalent NaO6 octahedra. There are two shorter (2.06 Å) and four longer (2.15 Å) Mg–O bond lengths. P is bonded in a tetrahedral geometry to four equivalent O atoms. All P–O bond lengths are 1.56 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the second H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Na,more » one Mg, and two equivalent H atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Mg and two equivalent H atoms. In the third O site, O is bonded in a linear geometry to two equivalent Na atoms. In the fourth O site, O is bonded to one P and three H atoms to form distorted corner-sharing OPH3 tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-703517
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; NaMgPH12O11; H-Mg-Na-O-P
OSTI Identifier:
1285638
DOI:
https://doi.org/10.17188/1285638

Citation Formats

The Materials Project. Materials Data on NaMgPH12O11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285638.
The Materials Project. Materials Data on NaMgPH12O11 by Materials Project. United States. doi:https://doi.org/10.17188/1285638
The Materials Project. 2020. "Materials Data on NaMgPH12O11 by Materials Project". United States. doi:https://doi.org/10.17188/1285638. https://www.osti.gov/servlets/purl/1285638. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1285638,
title = {Materials Data on NaMgPH12O11 by Materials Project},
author = {The Materials Project},
abstractNote = {NaMgPH12O11 crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra and edges with two equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.39 Å) and two longer (2.74 Å) Na–O bond lengths. Mg is bonded to six O atoms to form MgO6 octahedra that share edges with two equivalent NaO6 octahedra. There are two shorter (2.06 Å) and four longer (2.15 Å) Mg–O bond lengths. P is bonded in a tetrahedral geometry to four equivalent O atoms. All P–O bond lengths are 1.56 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the second H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Na, one Mg, and two equivalent H atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Mg and two equivalent H atoms. In the third O site, O is bonded in a linear geometry to two equivalent Na atoms. In the fourth O site, O is bonded to one P and three H atoms to form distorted corner-sharing OPH3 tetrahedra.},
doi = {10.17188/1285638},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}