Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “H-Na-O-Si-Ti”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

5 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na2TiSi4H4O13 by Materials Project

Na2TiSi4H4O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to one H1+ and seven O2- atoms. The Na–H bond length is 2.54 Å. There are a spread of Na–O bond distances ranging from 2.26–3.01 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.01 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–41°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and two O2- atoms. There is one shorter (0.99 Å) and one longer (1.73 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ti4+, one Si4+, and one H1+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ti4+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+, one Ti4+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2TiSi4H4O13 by Materials Project

Na2TiSi4H4O13 crystallizes in the tetragonal P42_12 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with two equivalent SiO4 tetrahedra, corners with two equivalent TiO5 trigonal bipyramids, an edgeedge with one NaO6 pentagonal pyramid, and edges with two equivalent SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.44–2.53 Å. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with four equivalent NaO6 pentagonal pyramids and corners with four equivalent SiO4 tetrahedra. There is one shorter (1.74 Å) and four longer (1.96 Å) Ti–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO6 pentagonal pyramid, corners with three equivalent SiO4 tetrahedra, a cornercorner with one TiO5 trigonal bipyramid, and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ti4+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTi2SiH4O9 by Materials Project

(NaTi2SiO7)2(H2)2(H2O)2O2 crystallizes in the tetragonal P4_2/mcm space group. The structure is three-dimensional and consists of four hydrogen molecules, two hydrogen peroxide molecules, four water molecules, and one NaTi2SiO7 framework. In the NaTi2SiO7 framework, Na is bonded in a 6-coordinate geometry to four equivalent O atoms. All Na–O bond lengths are 2.48 Å. Ti is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ti–O bond distances ranging from 1.85–2.24 Å. Si is bonded in a tetrahedral geometry to four equivalent O atoms. All Si–O bond lengths are 1.64 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Ti, and one Si atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ti atoms. In the third O site, O is bonded in a linear geometry to two equivalent Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Ti2Si2H2O9 by Materials Project

Na2Ti2Si2H2O9 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Na2Ti2Si2H2O9 sheet oriented in the (0, 0, 1) direction. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–3.00 Å. In the second Na1+ site, Na1+ is bonded to one H1+ and seven O2- atoms to form NaHO7 hexagonal bipyramids that share corners with two equivalent NaHO7 hexagonal bipyramids, corners with two TiO6 octahedra, edges with four SiO4 tetrahedra, and edges with two equivalent TiHO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–55°. The Na–H bond length is 2.49 Å. There are a spread of Na–O bond distances ranging from 2.50–2.73 Å. In the third Na1+ site, Na1+ is bonded to one H1+ and seven O2- atoms to form NaHO7 hexagonal bipyramids that share corners with two equivalent NaHO7 hexagonal bipyramids, corners with two TiO6 octahedra, edges with four SiO4 tetrahedra, and edges with two equivalent TiHO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–55°. The Na–H bond length is 2.53 Å. There are a spread of Na–O bond distances ranging from 2.49–2.75 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.98 Å. There are four inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to one H1+ and five O2- atoms to form distorted TiHO5 trigonal bipyramids that share a cornercorner with one TiO6 octahedra, corners with four SiO4 tetrahedra, and edges with two equivalent NaHO7 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 44°. The Ti–H bond length is 2.44 Å. There are a spread of Ti–O bond distances ranging from 1.80–1.96 Å. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two NaHO7 hexagonal bipyramids, corners with three SiO4 tetrahedra, a cornercorner with one TiHO5 trigonal bipyramid, and edges with two equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.83–2.24 Å. In the third Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two NaHO7 hexagonal bipyramids, corners with three SiO4 tetrahedra, a cornercorner with one TiHO5 trigonal bipyramid, and edges with two equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.83–2.24 Å. In the fourth Ti3+ site, Ti3+ is bonded to one H1+ and five O2- atoms to form distorted TiHO5 trigonal bipyramids that share a cornercorner with one TiO6 octahedra, corners with four SiO4 tetrahedra, and edges with two equivalent NaHO7 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. The Ti–H bond length is 2.45 Å. There are a spread of Ti–O bond distances ranging from 1.80–1.95 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one SiO4 tetrahedra, corners with two equivalent TiHO5 trigonal bipyramids, and edges with two equivalent NaHO7 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one SiO4 tetrahedra, corners with two equivalent TiHO5 trigonal bipyramids, and edges with two equivalent NaHO7 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two TiO6 octahedra, a cornercorner with one SiO4 tetrahedra, corners with two equivalent TiHO5 trigonal bipyramids, and edges with two equivalent NaHO7 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two TiO6 octahedra, a cornercorner with one SiO4 tetrahedra, corners with two equivalent TiHO5 trigonal bipyramids, and edges with two equivalent NaHO7 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Ti3+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Ti3+ atom. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ti3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ti3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Ti3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Ti3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Ti3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Ti3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ti3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ti3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ti3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Ti3+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ti3+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Ti3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2TiSi4H2O13 by Materials Project

Na2TiSi4H2O13 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.46 Å. Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.94–2.00 Å. There are two 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 TiO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–41°. 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 a cornercorner with one TiO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Na, one Ti, and one Si atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Ti, and one Si atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. 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 distorted single-bond geometry to two equivalent Na and one H atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Ti, and one Si atom.

36 MATERIALS SCIENCE↗