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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca6Si6O19 by Materials Project

Ca6Si6O19 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with five SiO4 tetrahedra and edges with two equivalent CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.47 Å. In the second 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 2.32–2.79 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 2.32–2.68 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 equivalent CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–66°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–65°. 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 55°. There are a spread of Si–O bond distances ranging from 1.60–1.65 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 tetrahedra. 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca6Si6O19 by Materials Project

Ca6Si6O19 crystallizes in the monoclinic P2/c 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 two shorter (2.30 Å) and four longer (2.42 Å) Ca–O bond lengths. 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 two shorter (2.37 Å) and four longer (2.42 Å) Ca–O bond lengths. 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 2.34–2.78 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 40–61°. There are a spread of Si–O bond distances ranging from 1.63–1.67 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 41–61°. There are a spread of Si–O bond distances ranging from 1.63–1.67 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 4-coordinate geometry to three Ca and one Si atom. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Ca atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and two Si atoms. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and two Si atoms. In the fifth 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 sixth 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 seventh 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 eighth O site, O is bonded in a linear geometry to two equivalent Si atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the tenth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca6Si6O19 by Materials Project

Ca6Si6O19 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with five SiO4 tetrahedra and edges with two equivalent CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.45 Å. In the second 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 2.32–2.74 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 2.31–2.77 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 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 1.60–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–64°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–64°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Ca and two Si atoms. In the second O site, O is bonded to three Ca and one Si atom to form a mixture of distorted corner and edge-sharing OCa3Si trigonal pyramids. In the third O site, O is bonded to three Ca and one Si atom to form a mixture of distorted corner and edge-sharing OCa3Si trigonal pyramids. In the fourth O site, O is bonded to three Ca and one Si atom to form a mixture of corner and edge-sharing OCa3Si tetrahedra. In the fifth O site, O is bonded in a linear geometry to two equivalent Si atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a trigonal non-coplanar geometry to three Ca 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 2-coordinate geometry to one Ca and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca6Si6O19 by Materials Project

(CaSiO3)12O2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four water molecules and one CaSiO3 framework. In the CaSiO3 framework, there are three inequivalent Ca sites. In the first Ca site, Ca is bonded to six O atoms to form 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 2.29–2.39 Å. In the second 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 2.34–2.81 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 2.36–2.80 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a trigonal non-coplanar geometry to three O atoms. There is one shorter (1.62 Å) and two longer (1.67 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent CaO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–65°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent CaO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–65°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and two Si atoms. In the second O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. 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 to three Ca and one Si atom to form a mixture of distorted corner and edge-sharing OCa3Si tetrahedra. In the fifth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three Ca atoms. In the seventh O site, O is bonded to three Ca and one Si atom to form a mixture of distorted corner and edge-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 corner and edge-sharing OCa3Si trigonal pyramids. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and two Si atoms.

36 MATERIALS SCIENCE↗