Materials Data on Ca2SiCl2O3 by Materials Project

Ca2SiO3Cl2 crystallizes in the tetragonal I4 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to four O2- and three Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.69 Å. There are a spread of Ca–Cl bond distances ranging from 2.78–2.87 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to four O2- and three Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.69 Å. There are a spread of Ca–Cl bond distances ranging from 2.79–2.86 Å. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ca2+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to four Ca2+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two Ca2+ atoms. In the third Cl1- site, Cl1- is bonded in a square co-planar geometry to four equivalent Ca2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a square co-planar geometry to four equivalent Ca2+ atoms.