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Title: Materials Data on MgZn2P2(H6O5)4 by Materials Project

Abstract

MgZn2P2(H6O5)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.04–2.13 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–2.02 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. There are twelve 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site,more » H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.65 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twelfth H1+ site, H1+ 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 120 degrees geometry to one Zn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1203094
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; MgZn2P2(H6O5)4; H-Mg-O-P-Zn
OSTI Identifier:
1740337
DOI:
https://doi.org/10.17188/1740337

Citation Formats

The Materials Project. Materials Data on MgZn2P2(H6O5)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1740337.
The Materials Project. Materials Data on MgZn2P2(H6O5)4 by Materials Project. United States. doi:https://doi.org/10.17188/1740337
The Materials Project. 2020. "Materials Data on MgZn2P2(H6O5)4 by Materials Project". United States. doi:https://doi.org/10.17188/1740337. https://www.osti.gov/servlets/purl/1740337. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1740337,
title = {Materials Data on MgZn2P2(H6O5)4 by Materials Project},
author = {The Materials Project},
abstractNote = {MgZn2P2(H6O5)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.04–2.13 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–2.02 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. There are twelve 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.65 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twelfth H1+ site, H1+ 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 120 degrees geometry to one Zn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms.},
doi = {10.17188/1740337},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}