Materials Data on Tm4Zr3O12 by Materials Project

Abstract

Tm4Zr3O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.18–2.65 Å. In the second Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.22–2.60 Å. In the third Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.17–2.52 Å. In the fourth Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.20–2.61 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 2.09–2.16 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 2.09–2.57 Å. In the third Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.23 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Tm3+ and two Zr4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Tm3+ and two Zr4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Tm3+ and two Zr4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tm3+ and two Zr4+ atoms. In the fifth O2- site, O2- is bonded to three Tm3+ and one Zr4+ atom to form distorted OTm3Zr tetrahedra that share corners with six OTm2Zr2 tetrahedra and edges with three OTm3Zr tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Tm3+ and two Zr4+ atoms. In the seventh O2- site, O2- is bonded to two Tm3+ and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing OTm2Zr2 tetrahedra. In the eighth O2- site, O2- is bonded to two Tm3+ and two equivalent Zr4+ atoms to form distorted OTm2Zr2 tetrahedra that share corners with six OTm3Zr tetrahedra and edges with three OTm2Zr2 tetrahedra. In the ninth O2- site, O2- is bonded to three Tm3+ and one Zr4+ atom to form a mixture of edge and corner-sharing OTm3Zr tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Tm3+ and one Zr4+ atom. In the eleventh O2- site, O2- is bonded to three Tm3+ and one Zr4+ atom to form a mixture of edge and corner-sharing OTm3Zr tetrahedra. In the twelfth O2- site, O2- is bonded to three Tm3+ and one Zr4+ atom to form distorted OTm3Zr tetrahedra that share corners with six OTm3Zr tetrahedra and edges with three OTm2Zr2 tetrahedra.