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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K2Ti(Si2O5)3 by Materials Project

K2TiSi6O15 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to eight O2- atoms to form distorted KO8 hexagonal bipyramids that share a cornercorner with one TiO6 octahedra, corners with six SiO4 tetrahedra, edges with three SiO4 tetrahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of K–O bond distances ranging from 2.77–3.31 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.32 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one KO8 hexagonal bipyramid, corners with six SiO4 tetrahedra, and a faceface with one KO8 hexagonal bipyramid. There are a spread of Ti–O bond distances ranging from 1.94–2.00 Å. There are six 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 KO8 hexagonal bipyramids, a cornercorner with one TiO6 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one KO8 hexagonal bipyramid, 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 1.61–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one KO8 hexagonal bipyramid, a cornercorner with one TiO6 octahedra, corners with three SiO4 tetrahedra, and an edgeedge with one KO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 45°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one KO8 hexagonal bipyramid, a cornercorner with one TiO6 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one KO8 hexagonal bipyramid, a cornercorner with one TiO6 octahedra, corners with three SiO4 tetrahedra, and an edgeedge with one KO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 46°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with three SiO4 tetrahedra, and an edgeedge with one KO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 48°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Ti4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ti4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ti4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ti4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ti4+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two K1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ti4+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two 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 K2Ti(Si2O5)3 by Materials Project

K2TiSi6O15 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first 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 2.79–3.42 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 2.69–3.41 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 1.93–2.02 Å. There are six 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 and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Si–O bond distances ranging from 1.60–1.66 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 and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the third 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 30°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the fourth 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 40°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fifth 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 45°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the sixth 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 44°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ti4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ti4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Ti4+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Ti4+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two K1+ and two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+, one Ti4+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two K1+ and two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Ti(Si2O5)3 by Materials Project

K2TiSi6O15 crystallizes in the triclinic P-1 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 2.88–3.38 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six SiO4 tetrahedra. There is four shorter (1.96 Å) and two longer (2.01 Å) Ti–O bond length. There are three 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 and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Si–O bond distances ranging from 1.61–1.65 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 44°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the third 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 27°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent K1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ti4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Ti4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ti4+, and one Si4+ atom.

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 K3Ti4Si3O20 by Materials Project

K3Ti4Si3O20 crystallizes in the cubic P-43m space group. The structure is three-dimensional. K is bonded in a 12-coordinate geometry to twelve O atoms. There are four shorter (3.20 Å) and eight longer (3.24 Å) K–O bond lengths. Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with three equivalent SiO4 tetrahedra and edges with three equivalent TiO6 octahedra. There is three shorter (1.88 Å) and three longer (2.06 Å) Ti–O bond length. Si is bonded to four equivalent O atoms to form SiO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 48°. 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 distorted bent 120 degrees geometry to two equivalent K, one Ti, and one Si atom. In the second O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Ti atoms. In the third O site, O is bonded in a trigonal planar geometry to three equivalent K atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTiSi3O11 by Materials Project

(KTiSi3O10)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four water molecules and one KTiSi3O10 framework. In the KTiSi3O10 framework, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.77–3.16 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 1.88–2.15 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 TiO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second 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 SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the third 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 SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are ten 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 bent 120 degrees geometry to one Ti and one Si atom. In the third O site, O is bonded in a single-bond geometry to one K atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ti and one Si atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one K, one Ti, and one Si atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one K, one Ti, and one Si atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Ti and one Si atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Ti, and one Si atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2TiSi3O10 by Materials Project

K2TiSi3O10 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.75–3.31 Å. In the second K site, K is bonded in a 7-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.79–3.38 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 1.91–2.03 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 TiO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second 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 SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the third 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 SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–42°. There is two shorter (1.62 Å) and two longer (1.66 Å) Si–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two K, one Ti, and one Si atom. In the second O site, O is bonded in a 2-coordinate geometry to two K, one Ti, and one Si atom. In the third O site, O is bonded in a 2-coordinate geometry to one K, one Ti, and one Si atom. In the fourth O site, O is bonded in a 2-coordinate geometry to two K, one Ti, and one Si atom. In the fifth O site, O is bonded in a 2-coordinate geometry to three K atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two K and two Si atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Ti, and one Si atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent K and two Si atoms. In the tenth O site, O is bonded in a 2-coordinate geometry to one K, one Ti, and one Si atom.

36 MATERIALS SCIENCE↗