Materials Data on MgB2P2H8O13 by Materials Project

Abstract

MgB2P2(HO2)6H2O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four water molecules and one MgB2P2(HO2)6 framework. In the MgB2P2(HO2)6 framework, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two BO4 tetrahedra and corners with two PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.21 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 a cornercorner with one MgO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of B–O bond distances ranging from 1.46–1.50 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 three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of B–O bond distances ranging from 1.45–1.50 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three BO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three BO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There is one shorter (1.52 Å) and three longer (1.56 Å) P–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 single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 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 two O2- atoms. There is one shorter (1.01 Å) and one longer (1.71 Å) H–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one B3+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one B3+, and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar 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.