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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Si4O9 by Materials Project

Si4O9 crystallizes in the tetragonal I4_1/amd space group. The structure is two-dimensional and consists of four Si4O9 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.62 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 1.62–1.67 Å. There are four 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 bent 150 degrees geometry to two Si atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaAl2(Si8O19)2 by Materials Project

CaAl2(Si4O9)4O2 is Low Tridymite-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional and consists of eight water molecules and one CaAl2(Si4O9)4 framework. In the CaAl2(Si4O9)4 framework, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.63–2.87 Å. Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.77 Å. There are five 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 AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.57–1.66 Å. In the third 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 1.60–1.68 Å. In the fourth 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 1.60–1.67 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.57–1.70 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the third O site, O is bonded in a linear geometry to one Al and one Si atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the sixth O site, O is bonded in a linear geometry to two Si atoms. In the seventh O site, O is bonded in a linear geometry to two equivalent Si atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two 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 bent 150 degrees geometry to two Si atoms. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and two equivalent Si atoms. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two Si atoms. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSi4O13 by Materials Project

NaO4Si4O9 crystallizes in the tetragonal I4_1/amd space group. The structure is two-dimensional and consists of four NaO4 ribbons oriented in the (1, 0, 0) direction and four Si4O9 sheets oriented in the (0, 0, 1) direction. In each NaO4 ribbon, Na is bonded to six O atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.28–2.87 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Na atom. In the second O site, O is bonded in an L-shaped geometry to two equivalent Na atoms. In the third O site, O is bonded in a single-bond geometry to one Na atom. In each Si4O9 sheet, there are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. 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 1.62–1.65 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the second O site, O is bonded in a single-bond geometry to one Si atom. 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 equivalent Si atoms.

36 MATERIALS SCIENCE↗