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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na2TiSiO5 by Materials Project

Na2TiSiO5 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent SiO4 tetrahedra, corners with two TiO5 trigonal bipyramids, edges with two equivalent NaO6 octahedra, and edges with two TiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 42–43°. There are a spread of Na–O bond distances ranging from 2.36–2.49 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent SiO4 tetrahedra, corners with two equivalent TiO5 trigonal bipyramids, edges with four equivalent NaO6 octahedra, and edges with two equivalent TiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of Na–O bond distances ranging from 2.47–2.70 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.76 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with four NaO6 octahedra, corners with four equivalent SiO4 tetrahedra, and edges with four NaO6 octahedra. The corner-sharing octahedra tilt angles range from 69–71°. There are a spread of Ti–O bond distances ranging from 1.73–1.99 Å. In the second Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with two equivalent NaO6 octahedra, corners with four equivalent SiO4 tetrahedra, and edges with two equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Ti–O bond distances ranging from 1.72–2.02 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six NaO6 octahedra and corners with four TiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 62–74°. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ti4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one Ti4+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ti4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2TiSi4O11 by Materials Project

Na2TiSi4O11 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.71 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There is one shorter (1.93 Å) and five longer (2.02 Å) Ti–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in an octahedral geometry to four equivalent Na1+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Ti4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Ti2Si2O9 by Materials Project

Na2Ti2O2Si2O7 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share corners with three equivalent TiO6 octahedra, corners with two equivalent NaO7 pentagonal bipyramids, corners with two equivalent SiO4 tetrahedra, edges with three equivalent TiO6 octahedra, edges with two equivalent SiO4 tetrahedra, and a faceface with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 49–65°. There are a spread of Na–O bond distances ranging from 2.36–2.61 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with three equivalent NaO7 pentagonal bipyramids, corners with three equivalent SiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with three equivalent NaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of Ti–O bond distances ranging from 1.84–2.24 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent TiO6 octahedra, corners with two equivalent NaO7 pentagonal bipyramids, corners with two equivalent SiO4 tetrahedra, and edges with two equivalent NaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 33–55°. 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 4-coordinate geometry to two equivalent Na1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two equivalent Ti4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2TiSiO5 by Materials Project

Na2TiSiO5 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent SiO4 tetrahedra, corners with two equivalent TiO5 trigonal bipyramids, edges with four equivalent NaO6 octahedra, and edges with two equivalent TiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are four shorter (2.33 Å) and two longer (2.60 Å) Na–O bond lengths. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with four equivalent NaO6 octahedra, corners with four equivalent SiO4 tetrahedra, and edges with four equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There is one shorter (1.72 Å) and four longer (2.01 Å) Ti–O bond length. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with eight equivalent NaO6 octahedra and corners with four equivalent TiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. All Si–O bond lengths are 1.65 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Na1+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Ti4+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2TiSiO5 by Materials Project

Na2TiSiO5 crystallizes in the tetragonal P4_2/m space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.73–3.03 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with two equivalent NaO6 pentagonal pyramids, corners with four SiO4 tetrahedra, corners with two TiO5 trigonal bipyramids, and edges with two TiO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.39–2.67 Å. In the third Na1+ site, Na1+ is bonded in a distorted linear geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.17–2.80 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with two equivalent NaO6 pentagonal pyramids, corners with four SiO4 tetrahedra, and edges with two equivalent NaO6 pentagonal pyramids. There are a spread of Ti–O bond distances ranging from 1.72–2.00 Å. In the second Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with two equivalent NaO6 pentagonal pyramids, corners with four SiO4 tetrahedra, and edges with two equivalent NaO6 pentagonal pyramids. There are a spread of Ti–O bond distances ranging from 1.72–1.99 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent NaO6 pentagonal pyramids and corners with four equivalent TiO5 trigonal bipyramids. All Si–O bond lengths are 1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent NaO6 pentagonal pyramids and corners with four TiO5 trigonal bipyramids. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent NaO6 pentagonal pyramids and corners with four equivalent TiO5 trigonal bipyramids. All Si–O bond lengths are 1.64 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Ti4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Ti4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Na1+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Na1+ and one Ti4+ 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 2.41–2.83 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 Na4Ti4Si3O22 by Materials Project

Na4Ti4Si3O16(O2)3 crystallizes in the trigonal R3m space group. The structure is three-dimensional and consists of three hexaoxane molecules and one Na4Ti4Si3O16 framework. In the Na4Ti4Si3O16 framework, there are two inequivalent Na sites. In the first Na site, Na is bonded to four O atoms to form distorted NaO4 trigonal pyramids that share corners with six equivalent TiO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–62°. There are one shorter (2.21 Å) and three longer (2.90 Å) Na–O bond lengths. In the second Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.38 Å) and two longer (2.68 Å) Na–O bond lengths. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with three equivalent SiO4 tetrahedra and edges with three equivalent TiO6 octahedra. There is three shorter (1.94 Å) and three longer (1.96 Å) Ti–O bond length. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with three equivalent SiO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, and edges with three TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.07 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four TiO6 octahedra and a cornercorner with one NaO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are five inequivalent O sites. In the first O site, O is bonded in a tetrahedral geometry to one Na and three equivalent Ti atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ti atoms. In the third O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Ti, and one Si atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one Ti, and one Si atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Na, one Ti, and one Si atom.

36 MATERIALS SCIENCE↗