Materials Data on CaZr2PbO6 by Materials Project
CaZr2PbO6 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.53 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.49 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.49 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.53 Å. There are eight inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–33°. There are a spread of Zr–O bond distances ranging from 2.06–2.23 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–33°. There are a spread of Zr–O bond distances ranging from 2.07–2.23 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–31°. There are a spread of Zr–O bond distances ranging from 2.07–2.21 Å. In the fourth Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–33°. There are a spread of Zr–O bond distances ranging from 2.07–2.20 Å. In the fifth Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–32°. There are a spread of Zr–O bond distances ranging from 2.08–2.21 Å. In the sixth Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–33°. There are a spread of Zr–O bond distances ranging from 2.06–2.24 Å. In the seventh Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–32°. There are a spread of Zr–O bond distances ranging from 2.06–2.23 Å. In the eighth Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–33°. There are a spread of Zr–O bond distances ranging from 2.07–2.22 Å. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.54–2.62 Å. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.50–2.68 Å. In the third Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.70 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.55–2.64 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Pb2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Pb2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Zr4+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Zr4+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Pb2+ atom. In the seventh O2- site, O2- is bonded to two Ca2+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCa2Zr2 tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Pb2+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Pb2+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Pb2+ atom. In the eleventh O2- site, O2- is bonded to two Ca2+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCa2Zr2 tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Pb2+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Pb2+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Zr4+ and two Pb2+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Zr4+ and two Pb2+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Pb2+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Pb2+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Pb2+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Pb2+ atom. In the twentieth O2- site, O2- is bonded to two Ca2+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCa2Zr2 tetrahedra. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Pb2+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Pb2+ atom. In the twenty-third O2- site, O2- is bonded to two Ca2+ and two Zr4+ atoms to form distorted corner-sharing OCa2Zr2 tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Pb2+ atom.