Title: Materials Data on Mg3B11(H3O8)3 by Materials Project

Abstract

Mg3B11H5O24(H2)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional and consists of eight hydrogen molecules and one Mg3B11H5O24 framework. In the Mg3B11H5O24 framework, there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.98 Å) and two longer (2.02 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 pentagonal pyramids that share corners with five BO4 tetrahedra and an edgeedge with one BO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.38 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 corners with two equivalent MgO6 pentagonal pyramids and corners with two equivalent BO4 tetrahedra. There is two shorter (1.42 Å) and two longer (1.54 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.48 Å. In the third B3+ site, B3+ is bonded to four O2- atomsmore » to form BO4 tetrahedra that share a cornercorner with one MgO6 pentagonal pyramid, corners with three BO4 tetrahedra, and an edgeedge with one MgO6 pentagonal pyramid. There are a spread of B–O bond distances ranging from 1.46–1.57 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one MgO6 pentagonal pyramid and corners with two BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.55 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent MgO6 pentagonal pyramids and corners with two BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.53 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. There are three 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 linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. In the third H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.56 Å) H–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to two 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 3-coordinate geometry to one Mg2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one B3+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one H1+, and one O2- atom. The O–O bond length is 1.46 Å. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one O2- atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two B3+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two B3+ atoms.« less

Authors:

The Materials Project

Publication Date:

Fri Jan 11 00:00:00 EST 2019

Other Number(s):

mp-733898

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; Mg3B11(H3O8)3; B-H-Mg-O

OSTI Identifier:

1287724

DOI:

https://doi.org/10.17188/1287724