Materials Data on Ho4Zr3O12 by Materials Project
Ho4Zr3O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.20–2.69 Å. In the second Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.24–2.61 Å. In the third Ho3+ site, Ho3+ is bonded to seven O2- atoms to form distorted HoO7 pentagonal bipyramids that share a cornercorner with one ZrO6 octahedra and an edgeedge with one ZrO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ho–O bond distances ranging from 2.19–2.51 Å. In the fourth Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.22–2.62 Å. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one HoO7 pentagonal bipyramid and an edgeedge with one HoO7 pentagonal bipyramid. There are a spread of Zr–O bond distances ranging from 2.10–2.17 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 2.10–2.62 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 2.08–2.23 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and two Zr4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ho3+ and two Zr4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ho3+ and two Zr4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ho3+ and two Zr4+ atoms. In the fifth O2- site, O2- is bonded to three Ho3+ and one Zr4+ atom to form distorted OHo3Zr tetrahedra that share corners with six OHo2Zr2 tetrahedra and edges with three OHo3Zr tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ho3+ and two Zr4+ atoms. In the seventh O2- site, O2- is bonded to two Ho3+ and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing OHo2Zr2 tetrahedra. In the eighth O2- site, O2- is bonded to two Ho3+ and two equivalent Zr4+ atoms to form distorted OHo2Zr2 tetrahedra that share corners with six OHo3Zr tetrahedra and edges with three OHo2Zr2 tetrahedra. In the ninth O2- site, O2- is bonded to three Ho3+ and one Zr4+ atom to form a mixture of edge and corner-sharing OHo3Zr tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ho3+ and one Zr4+ atom. In the eleventh O2- site, O2- is bonded to three Ho3+ and one Zr4+ atom to form a mixture of edge and corner-sharing OHo3Zr tetrahedra. In the twelfth O2- site, O2- is bonded to three Ho3+ and one Zr4+ atom to form distorted OHo3Zr tetrahedra that share corners with six OHo3Zr tetrahedra and edges with three OHo2Zr2 tetrahedra.