DOI: 10.17188/1192636
title: Materials Data on Ca5Al6O14 by Materials Project

description: Ca5Al6O14 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three 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 2.37–2.63 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 2.28–2.63 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 2.31–2.60 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.79 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is one shorter (1.76 Å) and three longer (1.80 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.82 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two Al3+ atoms to form distorted OCa2Al2 tetrahedra that share corners with three OCa3Al tetrahedra, corners with two equivalent OCa2Al2 trigonal pyramids, and edges with two equivalent OCa2Al2 trigonal pyramids. In the second O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with three OCa3Al tetrahedra, corners with four OCa2Al2 trigonal pyramids, and an edgeedge with one OCa2Al2 tetrahedra. In the third O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with three OCa3Al tetrahedra, corners with three equivalent OCa2Al2 trigonal pyramids, and an edgeedge with one OCa3Al tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Al3+ atoms. In the fifth O2- site, O2- is bonded to three Ca2+ and one Al3+ atom to form distorted OCa3Al tetrahedra that share a cornercorner with one OCa2Al2 tetrahedra, corners with four OCa2Al2 trigonal pyramids, and edges with two equivalent OCa3Al tetrahedra. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two Al3+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Ca2+ and one Al3+ atom. In the eighth O2- site, O2- is bonded to three Ca2+ and one Al3+ atom to form distorted OCa3Al tetrahedra that share corners with two OCa3Al tetrahedra, corners with three OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and an edgeedge with one OCa2Al2 trigonal pyramid. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two Al3+ atoms.