DOI: 10.17188/1707219
title: Materials Data on Na6Mg3B9P6H3O38 by Materials Project

description: Na6Mg3B9P6H3O38 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are four 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 2.40–2.57 Å. In the second Na site, Na is bonded in a 3-coordinate geometry to six O atoms. There are three shorter (2.35 Å) and three longer (2.86 Å) Na–O bond lengths. In the third 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 2.36–2.71 Å. In the fourth Na site, Na is bonded in a distorted single-bond geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.56–3.00 Å. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two BO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.28 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 MgO6 octahedra, a cornercorner with one BO4 tetrahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of B–O bond distances ranging from 1.43–1.53 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 MgO6 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 1.43–1.51 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 MgO6 octahedra and corners with two BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with two BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–52°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are fourteen 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 Na, one B, and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Mg, and one P atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Na, one B, and one P atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Na, one B, and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Mg, and one P atom. In the seventh O site, O is bonded in a 2-coordinate geometry to two Na, one Mg, and one P atom. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Mg, and one P atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Mg and two B atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Na and two B atoms. In the eleventh O site, O is bonded in a trigonal planar geometry to one Mg and two B atoms. In the twelfth O site, O is bonded in a distorted water-like geometry to two Na, one B, and one H atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Na, one B, and one P atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Na atom.