DOI: 10.17188/1350561
title: Materials Data on KMg6P7O24 by Materials Project

description: KMg6P7O24 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.25 Å. There are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.09–2.32 Å. In the second Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.03–2.15 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six PO4 tetrahedra and edges with two MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.32 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MgO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–55°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MgO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MgO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–62°. There are a spread of P–O bond distances ranging from 1.51–1.66 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent MgO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two Mg2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Mg2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mg2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two equivalent Mg2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two P5+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Mg2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one P5+ atom.