DOI: 10.17188/1696124
title: Materials Data on CaZr4(PbO4)3 by Materials Project

description: CaZr4(PbO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two 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 2.44–2.48 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 2.44–2.48 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 22–32°. There are a spread of Zr–O bond distances ranging from 2.07–2.23 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 21–32°. There are a spread of Zr–O bond distances ranging from 2.07–2.22 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 21–30°. There are a spread of Zr–O bond distances ranging from 2.06–2.21 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 21–32°. There are a spread of Zr–O bond distances ranging from 2.07–2.23 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 22–30°. There are a spread of Zr–O bond distances ranging from 2.06–2.21 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 23–30°. There are a spread of Zr–O bond distances ranging from 2.08–2.23 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 22–30°. There are a spread of Zr–O bond distances ranging from 2.08–2.23 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 21–32°. There are a spread of Zr–O bond distances ranging from 2.07–2.22 Å. There are six 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 2.50–2.71 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 2.52–2.68 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 2.56–2.66 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 2.54–2.68 Å. In the fifth 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 2.57–2.63 Å. In the sixth 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 2.51–2.69 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Zr4+ and two Pb2+ atoms. 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 2-coordinate geometry to two Zr4+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Zr4+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Zr4+ and two Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Pb2+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Zr4+ and two Pb2+ atoms. 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 in a 4-coordinate geometry to two Zr4+ and two Pb2+ atoms. 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 two Zr4+ and two Pb2+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Pb2+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Pb2+ atom. 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 two Zr4+ and two Pb2+ atoms. 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 two Zr4+ and two Pb2+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Zr4+ and two Pb2+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Zr4+ and two Pb2+ atoms. 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 in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Pb2+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Zr4+ and two Pb2+ atoms.