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Title: Materials Data on MgB6(H3O4)4 by Materials Project

Abstract

Mg(H2O)6MgB12(H6O13)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two magnesium;hexahydrate molecules and one MgB12(H6O13)2 sheet oriented in the (1, 0, 0) direction. In the MgB12(H6O13)2 sheet, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six BO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.18 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with two BO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with two BO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of B–O bond distances ranging from 1.46–1.54 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with two BO4 tetrahedra. The corner-sharing octahedralmore » tilt angles are 55°. There are a spread of B–O bond distances ranging from 1.45–1.56 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. There are six 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 distorted single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.65 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 0.98 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. In the fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one B3+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one B3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one B3+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two B3+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1205090
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; MgB6(H3O4)4; B-H-Mg-O
OSTI Identifier:
1710910
DOI:
https://doi.org/10.17188/1710910

Citation Formats

The Materials Project. Materials Data on MgB6(H3O4)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1710910.
The Materials Project. Materials Data on MgB6(H3O4)4 by Materials Project. United States. doi:https://doi.org/10.17188/1710910
The Materials Project. 2020. "Materials Data on MgB6(H3O4)4 by Materials Project". United States. doi:https://doi.org/10.17188/1710910. https://www.osti.gov/servlets/purl/1710910. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1710910,
title = {Materials Data on MgB6(H3O4)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg(H2O)6MgB12(H6O13)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two magnesium;hexahydrate molecules and one MgB12(H6O13)2 sheet oriented in the (1, 0, 0) direction. In the MgB12(H6O13)2 sheet, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six BO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.18 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with two BO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with two BO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of B–O bond distances ranging from 1.46–1.54 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with two BO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of B–O bond distances ranging from 1.45–1.56 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. There are six 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 distorted single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.65 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 0.98 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. In the fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one B3+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one B3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one B3+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two B3+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms.},
doi = {10.17188/1710910},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}