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Title: Materials Data on MgAsH15O11 by Materials Project

Abstract

MgAsH13O10H2O crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of eight water molecules and two MgAsH13O10 sheets oriented in the (0, 1, 0) direction. In each MgAsH13O10 sheet, there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.08–2.14 Å. In the second Mg2+ site, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.03 Å) and four longer (2.13 Å) Mg–O bond lengths. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. There are fourteen 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 two O2- atoms. There is one shorter (1.00 Å) and one longer (1.77 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shortermore » (1.01 Å) and one longer (1.58 Å) H–O bond length. In the fourth 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 fifth 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 sixth 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 seventh 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 eighth 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 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 two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the thirteenth H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. In the fourteenth H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one As5+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one As5+ and three H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar 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 bent 120 degrees geometry to one As5+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one As5+ and one H1+ atom.« less

Publication Date:
Other Number(s):
mp-720817
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; MgAsH15O11; As-H-Mg-O
OSTI Identifier:
1287239
DOI:
https://doi.org/10.17188/1287239

Citation Formats

The Materials Project. Materials Data on MgAsH15O11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287239.
The Materials Project. Materials Data on MgAsH15O11 by Materials Project. United States. doi:https://doi.org/10.17188/1287239
The Materials Project. 2020. "Materials Data on MgAsH15O11 by Materials Project". United States. doi:https://doi.org/10.17188/1287239. https://www.osti.gov/servlets/purl/1287239. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1287239,
title = {Materials Data on MgAsH15O11 by Materials Project},
author = {The Materials Project},
abstractNote = {MgAsH13O10H2O crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of eight water molecules and two MgAsH13O10 sheets oriented in the (0, 1, 0) direction. In each MgAsH13O10 sheet, there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.08–2.14 Å. In the second Mg2+ site, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.03 Å) and four longer (2.13 Å) Mg–O bond lengths. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. There are fourteen 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 two O2- atoms. There is one shorter (1.00 Å) and one longer (1.77 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.58 Å) H–O bond length. In the fourth 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 fifth 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 sixth 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 seventh 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 eighth 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 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 two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the thirteenth H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. In the fourteenth H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one As5+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one As5+ and three H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar 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 bent 120 degrees geometry to one As5+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one As5+ and one H1+ atom.},
doi = {10.17188/1287239},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}