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Title: Materials Data on Na2PH11O8 by Materials Project

Abstract

Na2PH11O8 crystallizes in the orthorhombic Pmn2_1 space group. The structure is two-dimensional and consists of one Na2PH11O8 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.48 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share a cornercorner with one PHO3 tetrahedra. There are a spread of Na–O bond distances ranging from 2.41–2.50 Å. P5+ is bonded to one H+0.82+ and three O2- atoms to form distorted PHO3 tetrahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 71°. The P–H bond length is 1.42 Å. There is one shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are six inequivalent H+0.82+ sites. In the first H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one P5+ atom. In the second H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H+0.82+ site, H+0.82+ is bonded inmore » a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H+0.82+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two equivalent H+0.82+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H+0.82+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.« less

Publication Date:
Other Number(s):
mp-720570
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; Na2PH11O8; H-Na-O-P
OSTI Identifier:
1287200
DOI:
10.17188/1287200

Citation Formats

The Materials Project. Materials Data on Na2PH11O8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287200.
The Materials Project. Materials Data on Na2PH11O8 by Materials Project. United States. doi:10.17188/1287200.
The Materials Project. 2020. "Materials Data on Na2PH11O8 by Materials Project". United States. doi:10.17188/1287200. https://www.osti.gov/servlets/purl/1287200. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1287200,
title = {Materials Data on Na2PH11O8 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2PH11O8 crystallizes in the orthorhombic Pmn2_1 space group. The structure is two-dimensional and consists of one Na2PH11O8 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.48 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share a cornercorner with one PHO3 tetrahedra. There are a spread of Na–O bond distances ranging from 2.41–2.50 Å. P5+ is bonded to one H+0.82+ and three O2- atoms to form distorted PHO3 tetrahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 71°. The P–H bond length is 1.42 Å. There is one shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are six inequivalent H+0.82+ sites. In the first H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one P5+ atom. In the second H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H+0.82+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two equivalent H+0.82+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H+0.82+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.},
doi = {10.17188/1287200},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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