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DOE OSTI2020

Materials Data on K2TiO3 by Materials Project

K2TiO3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.22 Å. Ti4+ is bonded to five O2- atoms to form distorted edge-sharing TiO5 trigonal bipyramids. There is one shorter (1.78 Å) and four longer (1.97 Å) Ti–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to six equivalent K1+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent K1+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Ti2O5 by Materials Project

K2Ti2O5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.21 Å. Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.73–2.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five equivalent K1+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a linear geometry to four equivalent K1+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K6Ti2O7 by Materials Project

K6Ti2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to five O2- atoms to form distorted KO5 trigonal bipyramids that share corners with three equivalent TiO4 tetrahedra, an edgeedge with one TiO4 tetrahedra, and edges with two equivalent KO5 trigonal bipyramids. There are a spread of K–O bond distances ranging from 2.69–2.98 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.18 Å. In the third 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 2.72–3.21 Å. Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share a cornercorner with one TiO4 tetrahedra, corners with three equivalent KO5 trigonal bipyramids, and an edgeedge with one KO5 trigonal bipyramid. There is three shorter (1.82 Å) and one longer (1.91 Å) Ti–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K6Ti2O7 by Materials Project

K6Ti2O7 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.16 Å. In the second K1+ site, K1+ is bonded to five O2- atoms to form distorted KO5 square pyramids that share corners with three TiO4 tetrahedra, edges with two equivalent KO5 square pyramids, and an edgeedge with one TiO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.69–2.98 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.21 Å. In the fourth 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 2.72–3.23 Å. In the fifth K1+ site, K1+ is bonded to five O2- atoms to form distorted KO5 square pyramids that share corners with three TiO4 tetrahedra, edges with two equivalent KO5 square pyramids, and an edgeedge with one TiO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.68–3.02 Å. In the sixth 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 2.71–3.16 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with three KO5 square pyramids, a cornercorner with one TiO4 tetrahedra, and an edgeedge with one KO5 square pyramid. There is three shorter (1.82 Å) and one longer (1.91 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with three KO5 square pyramids, a cornercorner with one TiO4 tetrahedra, and an edgeedge with one KO5 square pyramid. There is three shorter (1.82 Å) and one longer (1.91 Å) Ti–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Ti4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Ti6O13 by Materials Project

K2Ti6O13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.16 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.31 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Ti–O bond distances ranging from 1.82–2.27 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–26°. There are a spread of Ti–O bond distances ranging from 1.87–2.18 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the fifth O2- site, O2- is bonded in a linear geometry to four equivalent K1+ and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4TiO4 by Materials Project

K4TiO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four O2- atoms to form KO4 tetrahedra that share corners with four equivalent TiO4 tetrahedra, corners with six KO4 tetrahedra, and edges with three KO4 tetrahedra. There are two shorter (2.58 Å) and two longer (2.70 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to four O2- atoms to form distorted KO4 tetrahedra that share corners with four equivalent TiO4 tetrahedra, corners with six KO4 tetrahedra, and edges with three KO4 tetrahedra. There are one shorter (2.74 Å) and three longer (2.80 Å) K–O bond lengths. Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with sixteen KO4 tetrahedra. There is two shorter (1.86 Å) and two longer (1.87 Å) Ti–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four K1+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTiO3 by Materials Project

KTiO3 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.85 Å) and four longer (2.91 Å) K–O bond lengths. Ti is bonded in a 5-coordinate geometry to five O atoms. There is one shorter (1.73 Å) and four longer (1.95 Å) Ti–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent K and two equivalent Ti atoms. In the second O site, O is bonded in a distorted single-bond geometry to four equivalent K and one Ti atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Ti8O17 by Materials Project

K2Ti8O17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.23 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–26°. There are a spread of Ti–O bond distances ranging from 1.87–2.19 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Ti–O bond distances ranging from 1.81–2.24 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Ti–O bond distances ranging from 1.83–2.22 Å. In the fourth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.27 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to four equivalent K1+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to two equivalent K1+ and two Ti4+ atoms to form distorted OK2Ti2 tetrahedra that share corners with two equivalent OK2Ti2 tetrahedra, corners with three OTi4 trigonal pyramids, and an edgeedge with one OTi4 trigonal pyramid. In the third O2- site, O2- is bonded in a water-like geometry to two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the seventh O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with two equivalent OK2Ti2 tetrahedra, corners with three OTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. In the eighth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one OK2Ti2 tetrahedra, corners with four OTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. In the ninth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, an edgeedge with one OK2Ti2 tetrahedra, and edges with two equivalent OTi4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4TiO4 by Materials Project

K4TiO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four 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 2.70–3.33 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.62–3.19 Å. In the third K1+ site, K1+ is bonded to four O2- atoms to form distorted KO4 trigonal pyramids that share corners with four equivalent TiO4 tetrahedra and an edgeedge with one KO4 trigonal pyramid. There are a spread of K–O bond distances ranging from 2.60–2.68 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.75–2.89 Å. Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with four equivalent KO4 trigonal pyramids. There are a spread of Ti–O bond distances ranging from 1.83–1.86 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Ti8O17 by Materials Project

K3Ti8O17 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.02 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.06 Å. In the third K1+ site, K1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.66 Å) and two longer (2.68 Å) K–O bond lengths. There are eight inequivalent Ti+3.88+ sites. In the first Ti+3.88+ site, Ti+3.88+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Ti–O bond distances ranging from 1.78–2.24 Å. In the second Ti+3.88+ site, Ti+3.88+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Ti–O bond distances ranging from 1.78–2.25 Å. In the third Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.30 Å. In the fourth Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.30 Å. In the fifth Ti+3.88+ site, Ti+3.88+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–26°. There are a spread of Ti–O bond distances ranging from 1.89–2.24 Å. In the sixth Ti+3.88+ site, Ti+3.88+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–26°. There are a spread of Ti–O bond distances ranging from 1.89–2.23 Å. In the seventh Ti+3.88+ site, Ti+3.88+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Ti–O bond distances ranging from 1.81–2.26 Å. In the eighth Ti+3.88+ site, Ti+3.88+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Ti–O bond distances ranging from 1.82–2.22 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+ and two Ti+3.88+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+ and two Ti+3.88+ atoms. In the third O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share corners with two equivalent OK2Ti2 tetrahedra, corners with four OTi4 trigonal pyramids, an edgeedge with one OK2Ti2 tetrahedra, and edges with four OTi4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share corners with two equivalent OK2Ti2 tetrahedra, corners with four OTi4 trigonal pyramids, an edgeedge with one OK2Ti2 tetrahedra, and edges with four OTi4 trigonal pyramids. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the seventh O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share corners with three OK2Ti2 tetrahedra, corners with three OTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. In the eighth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share corners with three OK2Ti2 tetrahedra, corners with three OTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. In the ninth O2- site, O2- is bonded to two equivalent K1+ and two Ti+3.88+ atoms to form distorted OK2Ti2 tetrahedra that share corners with four OK2Ti2 tetrahedra, corners with six OTi4 trigonal pyramids, an edgeedge with one OK2Ti2 tetrahedra, and an edgeedge with one OTi4 trigonal pyramid. In the tenth O2- site, O2- is bonded to two equivalent K1+ and two Ti+3.88+ atoms to form distorted OK2Ti2 tetrahedra that share corners with four OK2Ti2 tetrahedra, corners with six OTi4 trigonal pyramids, an edgeedge with one OK2Ti2 tetrahedra, and an edgeedge with one OTi4 trigonal pyramid. In the eleventh O2- site, O2- is bonded in a linear geometry to four K1+ and two Ti+3.88+ atoms. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+ and two Ti+3.88+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+ and two Ti+3.88+ atoms. In the fourteenth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one OK2Ti2 tetrahedra, corners with three OTi4 trigonal pyramids, and edges with two equivalent OTi4 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one OK2Ti2 tetrahedra, corners with three OTi4 trigonal pyramids, and edges with two equivalent OTi4 trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+ and two Ti+3.88+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Ti+3.88+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTiO3 by Materials Project

KTiO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to twelve O atoms to form KO12 cuboctahedra that share corners with six equivalent KO12 cuboctahedra, corners with six equivalent TiO6 octahedra, faces with eight KO12 cuboctahedra, and faces with six equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are six shorter (2.90 Å) and six longer (3.11 Å) K–O bond lengths. In the second K site, K is bonded to twelve O atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are six shorter (2.91 Å) and six longer (2.94 Å) K–O bond lengths. Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with three equivalent KO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven KO12 cuboctahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is three shorter (1.90 Å) and three longer (2.05 Å) Ti–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to four K and two equivalent Ti atoms. In the second O site, O is bonded in a distorted L-shaped geometry to four K and two equivalent Ti atoms.

36 MATERIALS SCIENCE↗