Materials Data on Er4Zr3O12 by Materials Project
Zr3Er4O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.19–2.64 Å. In the second Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.23–2.59 Å. In the third Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.19–2.51 Å. In the fourth Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.21–2.60 Å. There are three inequivalent Zr4+ sites. In the first 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 2.09–2.60 Å. In the second 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 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 3-coordinate geometry to two Er3+ and two Zr4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Er3+ and two Zr4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Er3+ and two Zr4+ atoms. In the fourth O2- site, O2- is bonded to three Er3+ and one Zr4+ atom to form distorted OEr3Zr tetrahedra that share corners with six OEr2Zr2 tetrahedra and edges with three OEr3Zr tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Er3+ and two Zr4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Er3+ and two Zr4+ atoms. In the seventh O2- site, O2- is bonded to two Er3+ and two equivalent Zr4+ atoms to form distorted OEr2Zr2 tetrahedra that share corners with six OEr3Zr tetrahedra and edges with three OEr2Zr2 tetrahedra. In the eighth O2- site, O2- is bonded to two Er3+ and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing OEr2Zr2 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Er3+ and one Zr4+ atom. In the tenth O2- site, O2- is bonded to three Er3+ and one Zr4+ atom to form a mixture of edge and corner-sharing OEr3Zr tetrahedra. In the eleventh O2- site, O2- is bonded to three Er3+ and one Zr4+ atom to form a mixture of edge and corner-sharing OEr3Zr tetrahedra. In the twelfth O2- site, O2- is bonded to three Er3+ and one Zr4+ atom to form distorted OEr3Zr tetrahedra that share corners with six OEr3Zr tetrahedra and edges with three OEr2Zr2 tetrahedra.