DOI: 10.17188/1713391
title: Materials Data on MgZr4(PO4)6 by Materials Project

description: MgZr4(PO4)6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Mg2+ is bonded to four O2- atoms to form distorted MgO4 tetrahedra that share corners with four PO4 tetrahedra and edges with two ZrO6 octahedra. There are two shorter (2.01 Å) and two longer (2.02 Å) Mg–O bond lengths. There are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.05–2.13 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.09–2.14 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MgO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.02–2.25 Å. In the fourth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MgO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.00–2.26 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra and a cornercorner with one MgO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–40°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–31°. There is two shorter (1.53 Å) and two longer (1.55 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra and a cornercorner with one MgO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–41°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–28°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra and a cornercorner with one MgO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–40°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra and a cornercorner with one MgO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–39°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Zr4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to one Zr4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Zr4+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Zr4+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Zr4+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a linear geometry to one Zr4+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to one Zr4+ and one P5+ atom.