DOI: 10.17188/1282811
title: Materials Data on Mg2Zr5O12 by Materials Project

description: Mg2Zr5O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.09–2.44 Å. In the second Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.06–2.38 Å. There are five inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.16 Å. In the second Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.60 Å. In the third Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.06–2.58 Å. In the fourth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.04–2.52 Å. In the fifth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.04–2.47 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and three Zr4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+ and three Zr4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Zr4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Mg2+ and two Zr4+ atoms to form distorted OMg2Zr2 tetrahedra that share corners with three OMgZr3 tetrahedra, corners with three equivalent OMgZr3 trigonal pyramids, edges with two OMg2Zr2 tetrahedra, and an edgeedge with one OMgZr3 trigonal pyramid. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two Zr4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to four Zr4+ atoms. In the seventh O2- site, O2- is bonded to one Mg2+ and three Zr4+ atoms to form distorted OMgZr3 tetrahedra that share corners with six OMgZr3 tetrahedra and edges with three OMg2Zr2 tetrahedra. In the eighth O2- site, O2- is bonded to one Mg2+ and three Zr4+ atoms to form distorted OMgZr3 trigonal pyramids that share corners with six OMg2Zr2 tetrahedra, edges with two OMg2Zr2 tetrahedra, and an edgeedge with one OMgZr3 trigonal pyramid. In the ninth O2- site, O2- is bonded to one Mg2+ and three Zr4+ atoms to form distorted OMgZr3 tetrahedra that share corners with four OMg2Zr2 tetrahedra, corners with two equivalent OMgZr3 trigonal pyramids, edges with two OMg2Zr2 tetrahedra, and an edgeedge with one OMgZr3 trigonal pyramid. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+ and three Zr4+ atoms. In the eleventh O2- site, O2- is bonded to two equivalent Mg2+ and two Zr4+ atoms to form a mixture of distorted corner and edge-sharing OMg2Zr2 tetrahedra. In the twelfth O2- site, O2- is bonded to one Mg2+ and three Zr4+ atoms to form distorted OMgZr3 tetrahedra that share corners with five OMg2Zr2 tetrahedra, a cornercorner with one OMgZr3 trigonal pyramid, and edges with three OMgZr3 tetrahedra.