Materials Data on CaTi8Zn2O19 by Materials Project

Abstract

CaTi8Zn2O19 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 to twelve O2- atoms to form CaO12 cuboctahedra that share corners with six TiO6 octahedra, edges with two ZnO6 octahedra, edges with four TiO6 octahedra, and faces with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of Ca–O bond distances ranging from 2.73–2.86 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Ca–O bond distances ranging from 2.32–2.34 Å. There are sixteen inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one ZnO6 octahedra, corners with four TiO6 octahedra, a cornercorner with one ZnO4 tetrahedra, edges with three TiO6 octahedra, and a faceface with one CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–52°. There are a spread of Ti–O bond distances ranging from 1.91–2.10 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with two ZnO6 octahedra, corners with three TiO6 octahedra, a cornercorner with one ZnO4 tetrahedra, edges with three TiO6 octahedra, and a faceface with one CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 15–62°. There are a spread of Ti–O bond distances ranging from 1.87–2.12 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with five TiO6 octahedra, a cornercorner with one ZnO4 tetrahedra, edges with three TiO6 octahedra, and a faceface with one CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–55°. There are a spread of Ti–O bond distances ranging from 1.91–2.04 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one ZnO6 octahedra, corners with four TiO6 octahedra, a cornercorner with one ZnO4 tetrahedra, edges with three TiO6 octahedra, and a faceface with one CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–54°. There are a spread of Ti–O bond distances ranging from 1.91–2.10 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one ZnO6 octahedra, corners with four TiO6 octahedra, a cornercorner with one ZnO4 tetrahedra, edges with three TiO6 octahedra, and a faceface with one CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–53°. There are a spread of Ti–O bond distances ranging from 1.89–2.07 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one ZnO6 octahedra, corners with four TiO6 octahedra, a cornercorner with one ZnO4 tetrahedra, edges with three TiO6 octahedra, and a faceface with one CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–62°. There are a spread of Ti–O bond distances ranging from 1.84–2.11 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one CaO12 cuboctahedra, a cornercorner with one CaO6 octahedra, a cornercorner with one ZnO6 octahedra, corners with two TiO6 octahedra, corners with two ZnO4 tetrahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–62°. There are a spread of Ti–O bond distances ranging from 1.84–2.24 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one CaO12 cuboctahedra, a cornercorner with one CaO6 octahedra, a cornercorner with one ZnO6 octahedra, corners with two TiO6 octahedra, corners with two ZnO4 tetrahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Ti–O bond distances ranging from 1.86–2.19 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one CaO12 cuboctahedra, a cornercorner with one CaO6 octahedra, a cornercorner with one ZnO6 octahedra, corners with two TiO6 octahedra, corners with two ZnO4 tetrahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Ti–O bond distances ranging from 1.86–2.14 Å. In the tenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one CaO12 cuboctahedra, a cornercorner with one CaO6 octahedra, a cornercorner with one ZnO6 octahedra, corners with two TiO6 octahedra, corners with two ZnO4 tetrahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of Ti–O bond distances ranging from 1.86–2.13 Å. In the eleventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one CaO12 cuboctahedra, a cornercorner with one CaO6 octahedra, a cornercorner with one TiO6 octahedra, corners with two ZnO6 octahedra, corners with two ZnO4 tetrahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–62°. There are a spread of Ti–O bond distances ranging from 1.86–2.24 Å. In the twelfth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one CaO12 cuboctahedra, a cornercorner with one CaO6 octahedra, corners with three TiO6 octahedra, corners with two ZnO4 tetrahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of Ti–O bond distances ranging from 1.86–2.19 Å. In the thirteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, a cornercorner with one ZnO4 tetrahedra, an edgeedge with one CaO12 cuboctahedra, an edgeedge with one TiO6 octahedra, and edges with two ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 35–55°. There are a spread of Ti–O bond distances ranging from 1.89–2.07 Å. In the fourteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, a cornercorner with one ZnO4 tetrahedra, an edgeedge with one CaO12 cuboctahedra, an edgeedge with one ZnO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Ti–O bond distances ranging from 1.90–2.14 Å. In the fifteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, a cornercorner with one ZnO4 tetrahedra, an edgeedge with one CaO12 cuboctahedra, an edgeedge with one TiO6 octahedra, and edges with two ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 35–53°. There are a spread of Ti–O bond distances ranging from 1.88–2.19 Å. In the sixteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, a cornercorner with one ZnO4 tetrahedra, an edgeedge with one CaO12 cuboctahedra, an edgeedge with one ZnO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of Ti–O bond distances ranging from 1.94–2.09 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with eleven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Zn–O bond distances ranging from 1.98–2.03 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with eleven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Zn–O bond distances ranging from 1.98–2.03 Å. In the third Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six TiO6 octahedra, a cornercorner with one ZnO4 tetrahedra, an edgeedge with one CaO12 cuboctahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–62°. There are a spread of Zn–O bond distances ranging from 2.04–2.25 Å. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six TiO6 octahedra, a cornercorner with one ZnO4 tetrahedra, an edgeedge with one CaO12 cuboctahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–62°. There are a spread of Zn–O bond distances ranging from 2.04–2.22 Å. There are thirty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Ti4+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Ti4+ and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+ and three Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Ti4+, and one Zn2+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Ti4+, and one Zn2+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, two Ti4+, and one Zn2+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Ti4+, and one Zn2+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three Ti4+ atoms. In the nineteenth O2- site, O2- is bonded to two Ti4+ and two Zn2+ atoms to form distorted corner-sharing OTi2Zn2 trigonal pyramids. In the twentieth O2- site, O2- is bonded to two Ti4+ and two Zn2+ atoms to form distorted corner-sharing OTi2Zn2 tetrahedra. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Ti4+ atoms