Materials Data on Ca6Si6O19 by Materials Project
Ca6Si6O19 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.42 Å. In the second Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.38–2.44 Å. In the third Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.83 Å. In the fourth Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.78 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Si–O bond distances ranging from 1.62–1.67 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 three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the third O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the fourth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the fifth O site, O is bonded in a distorted bent 150 degrees 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 to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si trigonal pyramids. In the eighth O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si trigonal pyramids. In the ninth O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the tenth O site, O is bonded in a trigonal non-coplanar geometry to three Ca atoms.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1707652
- Report Number(s):
- mp-1199535
- Country of Publication:
- United States
- Language:
- English
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