Materials Data on Lu4Zr3O12 by Materials Project

Abstract

Lu4Zr3O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.16–2.62 Å. In the second Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.19–2.59 Å. In the third Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.16–2.53 Å. In the fourth Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.18–2.59 Å. There are three 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 2.08–2.15 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 2.09–2.53 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 2.09–2.65 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+ and two Zr4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Lu3+ and three Zr4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+ and two Zr4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Lu3+ and two Zr4+ atoms. In the fifth O2- site, O2- is bonded to three Lu3+ and one Zr4+ atom to form distorted OLu3Zr tetrahedra that share corners with six OLu2Zr2 tetrahedra and edges with three OLu3Zr tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+ and two Zr4+ atoms. In the seventh O2- site, O2- is bonded to two Lu3+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OLu2Zr2 tetrahedra. In the eighth O2- site, O2- is bonded to two Lu3+ and two equivalent Zr4+ atoms to form distorted OLu2Zr2 tetrahedra that share corners with six OLu3Zr tetrahedra and edges with three OLu2Zr2 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Zr4+ atom. In the tenth O2- site, O2- is bonded to three Lu3+ and one Zr4+ atom to form a mixture of edge and corner-sharing OLu3Zr tetrahedra. In the eleventh O2- site, O2- is bonded to three Lu3+ and one Zr4+ atom to form a mixture of edge and corner-sharing OLu3Zr tetrahedra. In the twelfth O2- site, O2- is bonded to three Lu3+ and one Zr4+ atom to form distorted OLu3Zr tetrahedra that share corners with six OLu3Zr tetrahedra and edges with three OLu2Zr2 tetrahedra.