Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Ti(SiO3)2”

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.

At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ti(SiO3)2 by Materials Project

TiSi2O6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.84–2.17 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent TiO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–58°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti(SiO3)2 by Materials Project

TiSi2O6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.84–2.17 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 three equivalent TiO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–57°. 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 corners with three equivalent TiO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–59°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaTi(SiO3)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaTi(SiO3)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTi(SiO3)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTi(SiO3)2 by Materials Project

NaTiSi2O6 is Esseneite structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.83 Å. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.00–2.13 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 three equivalent TiO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–57°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent TiO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–57°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Ti3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two equivalent Ti3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Ti3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two equivalent Ti3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTi(SiO3)2 by Materials Project

NaTiSi2O6 is Esseneite structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.89 Å. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.99–2.13 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 three equivalent TiO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–58°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent TiO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–57°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Ti3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two equivalent Ti3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two equivalent Ti3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Ti3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTi(SiO3)2 by Materials Project

LiTiSi2O6 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four equivalent SiO4 tetrahedra, edges with three equivalent TiO6 octahedra, and edges with two equivalent SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.10–2.37 Å. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent SiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with three equivalent LiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.13 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with three equivalent TiO6 octahedra, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–61°. There is one shorter (1.61 Å) and three longer (1.65 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Ti3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Ti3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTi(SiO3)2 by Materials Project

LiTiSi2O6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six SiO4 tetrahedra, edges with three equivalent TiO6 octahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.04–2.52 Å. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six SiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with three equivalent LiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.98–2.13 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 three equivalent TiO6 octahedra, corners with four equivalent LiO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–76°. There is one shorter (1.62 Å) and three longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with three equivalent TiO6 octahedra, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–59°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ti3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Ti3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ti3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Ti3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTi(SiO3)2 by Materials Project

LiTiSi2O6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.77 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.53 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five SiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.94–2.26 Å. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.07–2.11 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three TiO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–51°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three TiO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–54°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two TiO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti3+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ti3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ti3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Ti3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Ti3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiZn(SiO3)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiZn(SiO3)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Ti(SiO3)3 by Materials Project

Rb2Ti(SiO3)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.19 Å. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Ti–O bond lengths are 1.98 Å. 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 octahedral tilt angles are 34°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+, one Ti4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Ti(SiO3)3 by Materials Project

K2TiSi3O9 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.02 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.84–3.36 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six SiO4 tetrahedra. There is three shorter (1.97 Å) and three longer (2.00 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six SiO4 tetrahedra. There is three shorter (1.97 Å) and three longer (1.99 Å) Ti–O bond length. 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 TiO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–46°. 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 corners with two TiO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There is two shorter (1.62 Å) and two longer (1.67 Å) Si–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ti4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ti4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ti4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ti4+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaTi(SiO3)3 by Materials Project

BaTiSi3O9 crystallizes in the hexagonal P-6c2 space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.81 Å. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Ti–O bond lengths are 1.97 Å. 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 octahedral tilt angles are 43°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Ti4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Ti(SiO3)3 by Materials Project

K2TiSi3O9 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.16 Å. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Ti–O bond lengths are 1.97 Å. 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 octahedral tilt angles are 38°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Ti4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6TiMn(SiO3)6 by Materials Project

Na6TiMn(SiO3)6 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share corners with four equivalent NaO8 hexagonal bipyramids, corners with two SiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.23–2.90 Å. In the second Na1+ site, Na1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.96 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six SiO4 tetrahedra and edges with six equivalent NaO8 hexagonal bipyramids. There is three shorter (1.91 Å) and three longer (2.07 Å) Ti–O bond length. Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.16 Å) and three longer (2.51 Å) Mn–O bond lengths. There are two 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 NaO8 hexagonal bipyramid, a cornercorner with one TiO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 31°. There are a spread of Si–O bond distances ranging from 1.57–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO8 hexagonal bipyramid, a cornercorner with one TiO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Ti4+, one Mn2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Na1+, one Ti4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Mn2+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaTi(SiO3)3 by Materials Project

BaTiSi3O9 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.30 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. All Ba–O bond lengths are 2.80 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.79 Å) and three longer (2.80 Å) Ba–O bond lengths. 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 1.95–1.99 Å. There are three 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 SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–48°. There is two shorter (1.62 Å) and two longer (1.66 Å) Si–O bond length. In the second 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 SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–45°. 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 equivalent TiO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Ti4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Ti4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Ti4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Ti4+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Ti4+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Ti4+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Si4+ atoms.

36 MATERIALS SCIENCE↗