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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca10Si3S3(ClO12)2 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca19Si6S6(ClO24)2 by Materials Project

Ca19Si6S6(O24Cl)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Ca sites. In the first Ca site, Ca is bonded to five O atoms to form distorted CaO5 trigonal bipyramids that share a cornercorner with one SO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are four shorter (2.37 Å) and one longer (2.44 Å) Ca–O bond lengths. In the second Ca site, Ca is bonded in a 5-coordinate geometry to five O and two equivalent Cl atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.46 Å. Both Ca–Cl bond lengths are 3.26 Å. In the third Ca site, Ca is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.45 Å. In the fourth Ca site, Ca is bonded in a 3-coordinate geometry to four O and two equivalent Cl atoms. There are a spread of Ca–O bond distances ranging from 2.21–2.74 Å. Both Ca–Cl bond lengths are 3.28 Å. In the fifth Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.47 Å. In the sixth Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.83 Å. In the seventh Ca site, Ca is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.30–2.96 Å. The Ca–Cl bond length is 2.96 Å. In the eighth Ca site, Ca is bonded in a 3-coordinate geometry to six O and two equivalent Cl atoms. There are a spread of Ca–O bond distances ranging from 2.20–2.98 Å. Both Ca–Cl bond lengths are 3.19 Å. In the ninth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.92 Å. In the tenth Ca site, Ca is bonded in a 7-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.93 Å. In the eleventh Ca site, Ca is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.25–2.97 Å. The Ca–Cl bond length is 2.94 Å. In the twelfth Ca site, Ca is bonded in a 3-coordinate geometry to six O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.27–2.93 Å. The Ca–Cl bond length is 3.01 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO5 trigonal bipyramid. There is one shorter (1.64 Å) and three longer (1.66 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share an edgeedge with one CaO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the fourth Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are five inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one CaO5 trigonal bipyramid. There is three shorter (1.48 Å) and one longer (1.52 Å) S–O bond length. In the third S site, S is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.48 Å) and one longer (1.50 Å) S–O bond length. In the fourth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the fifth S site, S is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. There are thirty inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two Ca and one Si atom. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ca and one Si atom. In the third O site, O is bonded in a 1-coordinate geometry to two equivalent Ca and one S atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two equivalent Ca and one S atom. In the fifth O site, O is bonded to three Ca and one Si atom to form distorted OCa3Si trigonal pyramids that share a cornercorner with one ClCa6 octahedra, a cornercorner with one OCa3Si trigonal pyramid, and an edgeedge with one OCa3Si tetrahedra. The corner-sharing octahedral tilt angles are 28°. In the sixth O site, O is bonded in a 3-coordinate geometry to two Ca and one Si atom. In the seventh O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the eighth O site, O is bonded to three Ca and one Si atom to form distorted OCa3Si tetrahedra that share a cornercorner with one ClCa6 octahedra, a cornercorner with one OCa3Si trigonal pyramid, and an edgeedge with one OCa3Si trigonal pyramid. The corner-sharing octahedral tilt angles are 47°. In the ninth O site, O is bonded to three Ca and one Si atom to form distorted corner-sharing OCa3Si trigonal pyramids. In the tenth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one S atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to three Ca and one S atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to three Ca and one S atom. In the fourteenth O site, O is bonded in a 1-coordinate geometry to three Ca and one Si atom. In the fifteenth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the sixteenth O site, O is bonded in a 2-coordinate geometry to three Ca and one S atom. In the seventeenth O site, O is bonded in a distorted water-like geometry to one Ca and one S atom. In the eighteenth O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Ca and one Si atom. In the nineteenth O site, O is bonded to three Ca and one Si atom to form distorted OCa3Si tetrahedra that share corners with two equivalent ClCa6 octahedra and an edgeedge with one OCa3S tetrahedra. The corner-sharing octahedral tilt angles are 47°. In the twentieth O site, O is bonded in a 1-coordinate geometry to three Ca and one Si atom. In the twenty-first O site, O is bonded in a 1-coordinate geometry to three Ca and one S atom. In the twenty-second O site, O is bonded in a 4-coordinate geometry to three Ca and one S atom. In the twenty-third O site, O is bonded to three Ca and one S atom to form distorted OCa3S tetrahedra that share corners with two equivalent ClCa6 octahedra and an edgeedge with one OCa3Si tetrahedra. The corner-sharing octahedral tilt angles are 41°. In the twenty-fourth O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom. In the twenty-fifth O site, O is bonded in a 1-coordinate geometry to three Ca and one S atom. In the twenty-sixth O site, O is bonded in a 4-coordinate geometry to three Ca and one S atom. In the twenty-seventh O site, O is bonded in a 1-coordinate geometry to three Ca and one S atom. In the twenty-eighth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the twenty-ninth O site, O is bonded in a 2-coordinate geometry to one Ca and one S atom. In the thirtieth O site, O is bonded in a 2-coordinate geometry to two Ca and one S atom. Cl is bonded to six Ca atoms to form distorted ClCa6 octahedra that share corners with three OCa3Si tetrahedra, a cornercorner with one OCa3Si trigonal pyramid, and a faceface with one ClCa6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca10Si3S3(ClO12)2 by Materials Project

Ca10Si3S3(O12Cl)2 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.88 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.82 Å. In the third 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 2.25–2.48 Å. Both Ca–Cl bond lengths are 3.07 Å. In the fourth 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 2.27–3.02 Å. Both Ca–Cl bond lengths are 2.98 Å. 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. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ca2+ and one S6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one S6+ atom. Cl1- is bonded to six Ca2+ atoms to form distorted face-sharing ClCa6 octahedra.

36 MATERIALS SCIENCE↗