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Title: Materials Data on Mg5As4(H11O13)2 by Materials Project

Abstract

Mg5As4(H3O4)6(H2O)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two water molecules and one Mg5As4(H3O4)6 framework. In the Mg5As4(H3O4)6 framework, there are three 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 AsO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.19 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with five AsO4 tetrahedra and edges with two MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.16 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with five AsO4 tetrahedra and edges with two MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.18 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. Inmore » the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five MgO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There is three shorter (1.71 Å) and one longer (1.79 Å) As–O bond length. There are nine 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 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.72 Å) H–O bond length. 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 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 0.99 Å. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.51 Å) H–O bond length. 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 distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 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. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one As5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one As5+ 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 3-coordinate geometry to one Mg2+, one As5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one As5+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, one As5+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms.« less

Publication Date:
Other Number(s):
mp-1211009
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; Mg5As4(H11O13)2; As-H-Mg-O
OSTI Identifier:
1653175
DOI:
https://doi.org/10.17188/1653175

Citation Formats

The Materials Project. Materials Data on Mg5As4(H11O13)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1653175.
The Materials Project. Materials Data on Mg5As4(H11O13)2 by Materials Project. United States. doi:https://doi.org/10.17188/1653175
The Materials Project. 2020. "Materials Data on Mg5As4(H11O13)2 by Materials Project". United States. doi:https://doi.org/10.17188/1653175. https://www.osti.gov/servlets/purl/1653175. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1653175,
title = {Materials Data on Mg5As4(H11O13)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg5As4(H3O4)6(H2O)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two water molecules and one Mg5As4(H3O4)6 framework. In the Mg5As4(H3O4)6 framework, there are three 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 AsO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.19 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with five AsO4 tetrahedra and edges with two MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.16 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with five AsO4 tetrahedra and edges with two MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.18 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five MgO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There is three shorter (1.71 Å) and one longer (1.79 Å) As–O bond length. There are nine 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 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.72 Å) H–O bond length. 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 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 0.99 Å. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.51 Å) H–O bond length. 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 distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 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. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one As5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one As5+ 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 3-coordinate geometry to one Mg2+, one As5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one As5+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, one As5+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms.},
doi = {10.17188/1653175},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}