Materials Data on Na6Zn3B9P6H3O38 by Materials Project

Abstract

Na2O2(Na5Zn3B9P6H3O37)2 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional and consists of two sodium hydroxide molecules and one Na5Zn3B9P6H3O37 framework. In the Na5Zn3B9P6H3O37 framework, there are three inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.60 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.74 Å. In the third Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.35 Å) and three longer (2.83 Å) Na–O bond lengths. Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with two BO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.04–2.34 Å. There are three inequivalent B sites. In the first B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one ZnO6 octahedra, a cornercorner with one BO4 tetrahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of B–O bond distances ranging from 1.44–1.52 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the third B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one ZnO6 octahedra, a cornercorner with one BO4 tetrahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of B–O bond distances ranging from 1.44–1.50 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent ZnO6 octahedra and corners with two BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent ZnO6 octahedra and corners with two BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Na atom. In the second O site, O is bonded in a bent 120 degrees geometry to one B and one P atom. In the third O site, O is bonded in a 4-coordinate geometry to two Na, one Zn, and one P atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Zn and two B atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Zn and two B atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to one Na, one Zn, and one P atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Na, one B, and one P atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Na, one B, and one P atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Na and two B atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zn, and one P atom. In the eleventh O site, O is bonded in a distorted water-like geometry to two Na, one B, and one H atom. In the twelfth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Zn, and one P atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one B and one P atom.