Materials Data on Ca13Si10(O17F5)2 by Materials Project

Abstract

Ca13Si10(O17F5)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Ca13Si10(O17F5)2 sheet oriented in the (0, 0, 1) direction. there are seven inequivalent Ca sites. In the first Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six SiO4 tetrahedra. There are two shorter (2.39 Å) and four longer (2.40 Å) Ca–O bond lengths. In the second Ca site, Ca is bonded in a 8-coordinate geometry to four O and four F atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.68 Å. There are a spread of Ca–F bond distances ranging from 2.35–2.43 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to four O and four F atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.72 Å. There are a spread of Ca–F bond distances ranging from 2.34–2.42 Å. In the fourth Ca site, Ca is bonded in a 8-coordinate geometry to four O and four F atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.69 Å. There are a spread of Ca–F bond distances ranging from 2.34–2.43 Å. In the fifth Ca site, Ca is bonded in a 8-coordinate geometry to five O and three F atoms. There are a spread of Ca–O bond distances ranging from 2.35–3.05 Å. There are a spread of Ca–F bond distances ranging from 2.24–2.69 Å. In the sixth Ca site, Ca is bonded in a 8-coordinate geometry to five O and three F atoms. There are a spread of Ca–O bond distances ranging from 2.35–3.02 Å. There are a spread of Ca–F bond distances ranging from 2.24–2.69 Å. In the seventh Ca site, Ca is bonded in a 8-coordinate geometry to five O and three F atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.91 Å. There are a spread of Ca–F bond distances ranging from 2.23–2.67 Å. There are five inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the second Si site, Si is bonded to four O 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 45°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the third Si site, Si is bonded to four O 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 1.62–1.68 Å. In the fourth Si site, Si is bonded to four O 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 1.62–1.68 Å. In the fifth Si site, Si is bonded to four O 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 seventeen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Si atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two Si atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two Si atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two Si atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to one Ca and two Si atoms. In the sixth O site, O is bonded in a 2-coordinate geometry to one Ca and two Si atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to one Ca and two Si atoms. In the eighth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the ninth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. 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 distorted rectangular see-saw-like geometry to three Ca and one Si atom. In the twelfth O site, O is bonded to three Ca and one Si atom to form distorted OCa3Si trigonal pyramids that share corners with two equivalent FCa6 octahedra, corners with three OCa3Si trigonal pyramids, corners with four FCa4 trigonal pyramids, an edgeedge with one FCa4 trigonal pyramid, and edges with two OCa3Si trigonal pyramids. The corner-sharing octahedra tilt angles range from 43–51°. In the thirteenth O site, O is bonded to three Ca and one Si atom to form distorted OCa3Si trigonal pyramids that share corners with two equivalent FCa6 octahedra, corners with three OCa3Si trigonal pyramids, corners with four FCa4 trigonal pyramids, an edgeedge with one FCa4 trigonal pyramid, and edges with two OCa3Si trigonal pyramids. The corner-sharing octahedra tilt angles range from 43–50°. In the fourteenth O site, O is bonded to three Ca and one Si atom to form distorted OCa3Si trigonal pyramids that share corners with two equivalent FCa6 octahedra, corners with three OCa3Si trigonal pyramids, corners with four FCa4 trigonal pyramids, an edgeedge with one FCa4 trigonal pyramid, and edges with two OCa3Si trigonal pyramids. The corner-sharing octahedra tilt angles range from 43–51°. In the fifteenth O site, O is bonded in a distorted single-bond geometry to one Ca atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one Ca atom. In the seventeenth O site, O is bonded in a distorted single-bond geometry to one Ca atom. There are five inequivalent F sites. In the first F site, F is bonded to four Ca atoms to form FCa4 trigonal pyramids that share a cornercorner with one FCa6 octahedra, corners with four OCa3Si trigonal pyramids, corners with four FCa4 trigonal pyramids, an edgeedge with one OCa3Si trigonal pyramid, 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 F site, F is bonded to four Ca atoms to form FCa4 trigonal pyramids that share a cornercorner with one FCa6 octahedra, corners with four OCa3Si trigonal pyramids, corners with four FCa4 trigonal pyramids, an edgeedge with one OCa3Si trigonal pyramid, an edgeedge with one FCa4 trigonal pyramid, and a faceface with one FCa6 octahedra. The corner-sharing octahedral tilt angles are 45°. In the third F site, F is bonded to four Ca atoms to form FCa4 trigonal pyramids that share a cornercorner with one FCa6 octahedra, corners with four OCa3Si trigonal pyramids, corners with four FCa4 trigonal pyramids, an edgeedge with one OCa3Si trigonal pyramid, an edgeedge with one FCa4 trigonal pyramid, and a faceface with one FCa6 octahedra. The corner-sharing octahedral tilt angles are 46°. In the fourth F site, F is bonded to six Ca atoms to form FCa6 octahedra that share corners with three FCa4 trigonal pyramids, corners with six OCa3Si trigonal pyramids, and faces with three FCa4 trigonal pyramids. In the fifth F site, F is bonded in a trigonal non-coplanar geometry to three Ca atoms.