DOI: 10.17188/1350889
title: Materials Data on Ca4Al6SO16 by Materials Project

description: Ca4Al6SO16 crystallizes in the orthorhombic Pcc2 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four O2- atoms to form distorted CaO4 tetrahedra that share a cornercorner with one SO4 tetrahedra and corners with six AlO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.27–2.43 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.61 Å. In the third Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.62 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.86 Å. There are eight inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. All Al–O bond lengths are 1.75 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.77 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent CaO4 tetrahedra and corners with four equivalent AlO4 tetrahedra. All Al–O bond lengths are 1.78 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent CaO4 tetrahedra and corners with four equivalent AlO4 tetrahedra. There is two shorter (1.77 Å) and two longer (1.78 Å) Al–O bond length. In the fifth 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 1.75–1.77 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent CaO4 tetrahedra and corners with four AlO4 tetrahedra. There is two shorter (1.76 Å) and two longer (1.78 Å) Al–O bond length. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is three shorter (1.75 Å) and one longer (1.76 Å) Al–O bond length. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent CaO4 tetrahedra and corners with four AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.77–1.79 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CaO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Al3+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Al3+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and two Al3+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Al3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Al3+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two Al3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Al3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Al3+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two Al3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Al3+ atoms.