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Title: Materials Data on Mg7P2(HO2)8 by Materials Project

Abstract

Mg7P2(HO2)8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Mg–O bond distances ranging from 2.05–2.21 Å. In the second Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.05–2.15 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent PO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.21 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with two equivalent PO4 tetrahedra, and edges with three equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Mg–O bond distances ranging from 2.04–2.27 Å. P5+ is bonded to four O2-more » atoms to form PO4 tetrahedra that share corners with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 38–60°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Mg2+ and one H1+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one P5+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Mg2+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Mg2+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Mg2+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-699232
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; Mg7P2(HO2)8; H-Mg-O-P
OSTI Identifier:
1285465
DOI:
https://doi.org/10.17188/1285465

Citation Formats

The Materials Project. Materials Data on Mg7P2(HO2)8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285465.
The Materials Project. Materials Data on Mg7P2(HO2)8 by Materials Project. United States. doi:https://doi.org/10.17188/1285465
The Materials Project. 2020. "Materials Data on Mg7P2(HO2)8 by Materials Project". United States. doi:https://doi.org/10.17188/1285465. https://www.osti.gov/servlets/purl/1285465. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1285465,
title = {Materials Data on Mg7P2(HO2)8 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg7P2(HO2)8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Mg–O bond distances ranging from 2.05–2.21 Å. In the second Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.05–2.15 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent PO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.21 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with two equivalent PO4 tetrahedra, and edges with three equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Mg–O bond distances ranging from 2.04–2.27 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 38–60°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Mg2+ and one H1+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one P5+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Mg2+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Mg2+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Mg2+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one P5+ atom.},
doi = {10.17188/1285465},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}