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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca5Si2HO9F by Materials Project

Ca5Si2HO9F crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to one H1+, six O2-, and one F1- atom. The Ca–H bond length is 2.55 Å. There are a spread of Ca–O bond distances ranging from 2.24–2.69 Å. The Ca–F bond length is 2.38 Å. In the second 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 2.23–2.78 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.28–2.92 Å. The Ca–F bond length is 2.30 Å. In the fourth 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 2.10–2.72 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to one H1+, six O2-, and one F1- atom. The Ca–H bond length is 2.32 Å. There are a spread of Ca–O bond distances ranging from 2.27–2.81 Å. The Ca–F bond length is 2.41 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.66–1.81 Å. In the second Si4+ site, Si4+ is bonded in a trigonal bipyramidal geometry to one H1+ and four O2- atoms. The Si–H bond length is 1.54 Å. There are a spread of Si–O bond distances ranging from 1.67–1.84 Å. H1+ is bonded in a 1-coordinate geometry to two Ca2+ and one Si4+ atom. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Ca2+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one O2- atom. The O–O bond length is 1.50 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Ca2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one O2- atom. The O–O bond length is 1.50 Å. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Ca2+ and one O2- atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to five Ca2+ and one O2- atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to four Ca2+ and one Si4+ atom. F1- is bonded in a distorted trigonal planar geometry to three Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca13Si10H12(O17F5)2 by Materials Project

Ca13Si10H12(O17F5)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Ca–O bond lengths are 2.40 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.67 Å. There are a spread of Ca–F bond distances ranging from 2.34–2.48 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to five O2- and three F1- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.81 Å. There are a spread of Ca–F bond distances ranging from 2.28–2.61 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.60 Å) and three longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.65 Å) Si–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.65 Å) H–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a tetrahedral geometry to one Si4+ and three equivalent H1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Si4+ atoms. 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 equivalent Ca2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to four Ca2+ atoms to form distorted FCa4 trigonal pyramids that share a cornercorner with one FCa6 octahedra, corners with four equivalent FCa4 trigonal pyramids, an edgeedge with one FCa4 trigonal pyramid, and a faceface with one FCa6 octahedra. The corner-sharing octahedral tilt angles are 46°. In the second F1- site, F1- is bonded to six Ca2+ atoms to form a mixture of distorted face and corner-sharing FCa6 octahedra. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ca2+ atoms.

36 MATERIALS SCIENCE↗