Materials Data on Ca3Yb2Zr3Ti8O28 by Materials Project

Abstract

Ca3Yb2Zr3Ti8O28 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.22–2.60 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.94 Å. In the third Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.20–2.50 Å. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Yb–O bond distances ranging from 2.27–2.38 Å. In the second Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.36–2.69 Å. There are three inequivalent Zr4+ sites. In the first 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. In the second 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 2.08–2.30 Å. In the third Zr4+ site, Zr4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Zr–O bond distances ranging from 1.98–2.30 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.90–1.99 Å. In the second Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.74–2.10 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.77–2.31 Å. In the fourth Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.75–2.23 Å. In the fifth Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted corner-sharing TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.80–2.05 Å. In the sixth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.24 Å. In the seventh Ti4+ site, Ti4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ti–O bond distances ranging from 1.82–2.46 Å. In the eighth Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share a cornercorner with one TiO6 octahedra and a cornercorner with one TiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 40°. There are a spread of Ti–O bond distances ranging from 1.71–2.08 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Yb3+, and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Yb3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Yb3+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Yb3+, and one Ti4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Yb3+, one Zr4+, and one Ti4+ atom. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Zr4+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded to one Ca2+, one Yb3+, one Zr4+, and one Ti4+ atom to form distorted corner-sharing OCaYbZrTi tetrahedra. In the ninth O2- site, O2- is bonded to one Ca2+, one Yb3+, one Zr4+, and one Ti4+ atom to form distorted OCaYbZrTi trigonal pyramids that share a cornercorner with one OCaTi3 tetrahedra and a cornercorner with one OYbZrTi2 trigonal pyramid. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+ and one O2- atom. The O–O bond length is 1.49 Å. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one O2- atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Yb3+, one Zr4+, and one Ti4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Zr4+ atom. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+, one Zr4+, and one Ti4+ atom. In the fifteenth O2- site, O2- is bonded to one Yb3+, one Zr4+, and two Ti4+ atoms to form distorted OYbZrTi2 trigonal pyramids that share a cornercorner with one OCaYbZrTi trigonal pyramid and an edgeedge with one OCaTi3 tetrahedra. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+, one Zr4+, and one Ti4+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Yb3+, one Zr4+, and one Ti4+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Zr4+, and two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+, one Zr4+, and one Ti4+ atom. In the twentieth O2- site, O2- is bonded in a water-like geometry to one Ca2+ and one Ti4+ atom. In the twenty-first O2- site, O2- is bonded to one Ca2+, one Yb3+, and two Ti4+ atoms to form distorted corner-sharing OCaYbTi2 trigonal pyramids. In the twenty-second O2- site, O2- is bonded to one Ca2+ and three Ti4+ atoms to form OCaTi3 tetrahedra that share corners with two OCaYbTi2 trigonal pyramids and an edgeedge with one OYbZrTi2 trigonal pyramid. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Zr4+ and three Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a water-like geometry to two Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zr4+ and two Ti4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Zr4+ and two Ti4+ atoms.