Materials Data on Ca10Si3S3(ClO12)2 by Materials Project

Abstract

Ca10Si3S3(O12Cl)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are three shorter (2.40 Å) and two longer (2.44 Å) Ca–O bond lengths. Both Ca–Cl bond lengths are 3.04 Å. In the second Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.23–2.95 Å. Both Ca–Cl bond lengths are 3.05 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.71 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.47 Å. Both Ca–Cl bond lengths are 3.12 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.22–3.04 Å. Both Ca–Cl bond lengths are 3.01 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.96 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.22–2.56 Å. Both Ca–Cl bond lengths are 2.98 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to seven O2- and two equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.28–3.06 Å. Both Ca–Cl bond lengths are 3.17 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.63 Å) and three longer (1.66 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.65 Å) and one longer (1.67 Å) Si–O bond length. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.48 Å) and one longer (1.50 Å) S–O bond length. In the third S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are eighteen 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 tetrahedral geometry to three Ca2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Ca2+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ca2+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ca2+ and one S6+ atom. Cl1- is bonded in a 6-coordinate geometry to six Ca2+ atoms.