Materials Data on Ca2Zn3Si3PbO12 by Materials Project

Abstract

Ca2Zn3PbSi3O12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two ZnO4 tetrahedra, corners with six SiO4 tetrahedra, edges with two ZnO4 tetrahedra, and a faceface with one CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.61 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with four ZnO4 tetrahedra, corners with six SiO4 tetrahedra, an edgeedge with one ZnO4 tetrahedra, and a faceface with one CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.65 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent CaO6 octahedra, corners with four SiO4 tetrahedra, and an edgeedge with one CaO6 octahedra. The corner-sharing octahedra tilt angles range from 61–75°. There are a spread of Zn–O bond distances ranging from 1.96–2.01 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two CaO6 octahedra, corners with four SiO4 tetrahedra, and an edgeedge with one CaO6 octahedra. The corner-sharing octahedra tilt angles range from 65–72°. There are a spread of Zn–O bond distances ranging from 1.97–2.01 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two CaO6 octahedra, corners with four SiO4 tetrahedra, and an edgeedge with one CaO6 octahedra. The corner-sharing octahedra tilt angles range from 64–71°. There are a spread of Zn–O bond distances ranging from 1.97–2.01 Å. Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.33 Å) and one longer (2.34 Å) Pb–O bond lengths. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four CaO6 octahedra and corners with four ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–68°. There is three shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four CaO6 octahedra and corners with four ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–71°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four CaO6 octahedra and corners with four ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–67°. There is three shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one Pb2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one Pb2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one Pb2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Zn2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Zn2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Zn2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+, one Zn2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Zn2+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Zn2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Zn2+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Zn2+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Zn2+, and one Si4+ atom.