DOI: 10.17188/1270096
title: Materials Data on Ca3Al4ZnO10 by Materials Project

description: Ca3Al4ZnO10 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one ZnO4 tetrahedra, corners with six AlO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with two AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ca–O bond distances ranging from 2.40–2.49 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one ZnO4 tetrahedra, corners with six AlO4 tetrahedra, an edgeedge with one CaO6 octahedra, an edgeedge with one ZnO4 tetrahedra, and an edgeedge with one AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ca–O bond distances ranging from 2.32–2.58 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–3.09 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two CaO6 octahedra, corners with five AlO4 tetrahedra, and an edgeedge with one CaO6 octahedra. The corner-sharing octahedra tilt angles range from 71–86°. There are a spread of Zn–O bond distances ranging from 1.92–2.00 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four CaO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and corners with three AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Al–O bond distances ranging from 1.77–1.79 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four CaO6 octahedra, corners with two equivalent ZnO4 tetrahedra, and corners with three AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–70°. There are a spread of Al–O bond distances ranging from 1.76–1.80 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two CaO6 octahedra, corners with three AlO4 tetrahedra, and edges with two CaO6 octahedra. The corner-sharing octahedra tilt angles range from 62–63°. There are a spread of Al–O bond distances ranging from 1.74–1.80 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two CaO6 octahedra, corners with two equivalent ZnO4 tetrahedra, corners with three AlO4 tetrahedra, and an edgeedge with one CaO6 octahedra. The corner-sharing octahedra tilt angles range from 66–83°. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+, one Zn2+, and one Al3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Zn2+, and one Al3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the eighth O2- site, O2- is bonded to two Ca2+, one Zn2+, and one Al3+ atom to form distorted corner-sharing OCa2AlZn tetrahedra. In the ninth O2- site, O2- is bonded to three Ca2+ and one Al3+ atom to form distorted corner-sharing OCa3Al tetrahedra. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Zn2+, and two Al3+ atoms.