Materials Data on MgNiB2P2(H3O4)4 by Materials Project

Abstract

MgNiB2P2(H3O4)4 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent BO4 tetrahedra and corners with two equivalent PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.16 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent BO4 tetrahedra and corners with two equivalent PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 2.07–2.13 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 two equivalent MgO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There is two shorter (1.47 Å) and two longer (1.50 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent NiO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There is two shorter (1.47 Å) and two longer (1.50 Å) B–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NiO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There is two shorter (1.53 Å) and two longer (1.57 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 two O2- atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. In the second 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 third H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 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 single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are eight 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 2-coordinate geometry to one Ni2+, one B3+, and one H1+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one B3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one B3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ni2+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms.