Materials Data on MgB2H6O7 by Materials Project

Abstract

MgB2H6O7 crystallizes in the tetragonal P4_2 space group. The structure is three-dimensional. 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 2.09–2.19 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with three equivalent MgO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with three equivalent MgO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. 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 1.00 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 0.98 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 single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. 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 eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent B3+ atoms. 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+, one B3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one B3+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one B3+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate 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 B3+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent B3+ atoms.