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Title: Materials Data on MgP2H12O11 by Materials Project

Abstract

MgP2(H4O5)2H2H2O crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two hydrogen molecules; two water molecules; and one MgP2(H4O5)2 sheet oriented in the (1, 0, 0) direction. In the MgP2(H4O5)2 sheet, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.17 Å. 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 MgO6 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are eight inequivalent H+0.83+ sites. In the first H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H+0.83+ site, H+0.83+ is bonded in a distortedmore » single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the third H+0.83+ site, H+0.83+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. In the fourth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the seventh H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one P5+, and one H+0.83+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one P5+ and one H+0.83+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H+0.83+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one P5+, and one H+0.83+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one P5+ and one H+0.83+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H+0.83+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H+0.83+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H+0.83+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-722397
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; MgP2H12O11; H-Mg-O-P
OSTI Identifier:
1287475
DOI:
10.17188/1287475

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on MgP2H12O11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287475.
Persson, Kristin, & Project, Materials. Materials Data on MgP2H12O11 by Materials Project. United States. doi:10.17188/1287475.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on MgP2H12O11 by Materials Project". United States. doi:10.17188/1287475. https://www.osti.gov/servlets/purl/1287475. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1287475,
title = {Materials Data on MgP2H12O11 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {MgP2(H4O5)2H2H2O crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two hydrogen molecules; two water molecules; and one MgP2(H4O5)2 sheet oriented in the (1, 0, 0) direction. In the MgP2(H4O5)2 sheet, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.17 Å. 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 MgO6 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are eight inequivalent H+0.83+ sites. In the first H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H+0.83+ site, H+0.83+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the third H+0.83+ site, H+0.83+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. In the fourth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the seventh H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one P5+, and one H+0.83+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one P5+ and one H+0.83+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H+0.83+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one P5+, and one H+0.83+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one P5+ and one H+0.83+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H+0.83+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H+0.83+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H+0.83+ atoms.},
doi = {10.17188/1287475},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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