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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca2Si3O11 by Materials Project

(Ca4Si6O19)2(O2)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional and consists of two oxygen molecules, two water molecules, and one Ca4Si6O19 framework. In the Ca4Si6O19 framework, there are two inequivalent Ca sites. In the first 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 2.39–2.61 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 2.38–2.67 Å. There are three 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 1.63–1.65 Å. In the second 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 1.61–1.64 Å. In the third Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.65 Å) Si–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to 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 to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. 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 to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. 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 bent 150 degrees geometry to two equivalent Si atoms. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one Si atom. In the tenth O site, O is bonded in a single-bond geometry to one Ca atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Si3O11 by Materials Project

(Ca4Si6O19)2(O2)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional and consists of two trioxidane molecules and one Ca4Si6O19 framework. In the Ca4Si6O19 framework, there are two inequivalent Ca sites. In the first 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 2.38–2.68 Å. In the second Ca site, Ca is bonded to seven O atoms to form distorted CaO7 hexagonal pyramids that share corners with five SiO4 tetrahedra, edges with two equivalent CaO7 hexagonal pyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.41–2.66 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 CaO7 hexagonal pyramids and corners with two SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.65 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO7 hexagonal pyramid and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent CaO7 hexagonal pyramids, corners with two SiO4 tetrahedra, and an edgeedge with one CaO7 hexagonal pyramid. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to 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 to three Ca and one Si atom to form distorted corner-sharing OCa3Si tetrahedra. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. 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 to three Ca and one Si atom to form distorted corner-sharing OCa3Si tetrahedra. 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 in a linear geometry to two equivalent Si atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Ca and one Si atom. In the tenth O site, O is bonded in a single-bond geometry to one Ca atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Si3O11 by Materials Project

(Ca4Si6O19)2(O2)3 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional and consists of eight water dihydrate molecules and one Ca4Si6O19 framework. In the Ca4Si6O19 framework, there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to seven O atoms to form distorted CaO7 hexagonal pyramids that share corners with five SiO4 tetrahedra, edges with two equivalent CaO7 hexagonal pyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.39–2.65 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 2.38–2.63 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 CaO7 hexagonal pyramids, corners with two SiO4 tetrahedra, and an edgeedge with one CaO7 hexagonal pyramid. There is three shorter (1.63 Å) and one longer (1.65 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO7 hexagonal pyramid and corners with three SiO4 tetrahedra. There is one shorter (1.60 Å) and three longer (1.64 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent CaO7 hexagonal pyramids and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 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 bent 150 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one Si atom. In the sixth O site, O is bonded to three Ca and one Si atom to form distorted corner-sharing OCa3Si tetrahedra. In the seventh O site, O is bonded in a single-bond geometry to one Ca atom. In the eighth O site, O is bonded to three Ca and one Si atom to form distorted corner-sharing OCa3Si tetrahedra. 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.

36 MATERIALS SCIENCE↗