Materials Data on Ca4Al3O10 by Materials Project

Ca4Al3O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.72 Å. In the second Ca site, Ca is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.23–2.81 Å. In the third Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.94 Å. In the fourth Ca site, Ca is bonded in a 1-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.89 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded to five O atoms to form AlO5 trigonal bipyramids that share corners with two equivalent AlO4 tetrahedra and an edgeedge with one AlO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.79–1.94 Å. In the second Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. In the third Al site, Al is bonded to five O atoms to form AlO5 trigonal bipyramids that share a cornercorner with one AlO4 tetrahedra and an edgeedge with one AlO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.80–1.98 Å. There are ten inequivalent O sites. In the first O site, O is bonded to four Ca and one Al atom to form distorted edge-sharing OCa4Al square pyramids. In the second O site, O is bonded in a 2-coordinate geometry to four Ca and two Al atoms. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ca and one Al atom. In the fourth O site, O is bonded in a 4-coordinate geometry to three Ca and one Al atom. In the fifth O site, O is bonded in a 2-coordinate geometry to three Ca and two Al atoms. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca and two Al atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one O atom. The O–O bond length is 1.36 Å. In the eighth O site, O is bonded to two Ca and two Al atoms to form distorted edge-sharing OCa2Al2 trigonal pyramids. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Al atom. In the tenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca and two Al atoms.