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DOE OSTI2020

Materials Data on K3TiO4F3 by Materials Project

K3TiO4F3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to four O and three F atoms to form distorted KO4F3 pentagonal bipyramids that share corners with five equivalent TiO4F3 pentagonal bipyramids, corners with two equivalent OK3TiO trigonal bipyramids, and an edgeedge with one TiO4F3 pentagonal bipyramid. There are two shorter (2.73 Å) and two longer (2.82 Å) K–O bond lengths. There are two shorter (2.58 Å) and one longer (2.66 Å) K–F bond lengths. In the second K site, K is bonded in a 10-coordinate geometry to six O and four F atoms. There are a spread of K–O bond distances ranging from 2.76–3.14 Å. There are two shorter (2.79 Å) and two longer (2.96 Å) K–F bond lengths. Ti is bonded to four O and three F atoms to form distorted TiO4F3 pentagonal bipyramids that share corners with five equivalent KO4F3 pentagonal bipyramids, corners with two equivalent OK3TiO trigonal bipyramids, and an edgeedge with one KO4F3 pentagonal bipyramid. There is two shorter (1.93 Å) and two longer (1.99 Å) Ti–O bond length. There is two shorter (1.97 Å) and one longer (2.01 Å) Ti–F bond length. There are two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to five K, one Ti, and one O atom. The O–O bond length is 1.48 Å. In the second O site, O is bonded to three K, one Ti, and one O atom to form distorted OK3TiO trigonal bipyramids that share corners with four equivalent FK5Ti octahedra, a cornercorner with one KO4F3 pentagonal bipyramid, a cornercorner with one TiO4F3 pentagonal bipyramid, corners with two equivalent OK3TiO trigonal bipyramids, an edgeedge with one FK5Ti octahedra, and an edgeedge with one OK3TiO trigonal bipyramid. The corner-sharing octahedra tilt angles range from 19–45°. There are two inequivalent F sites. In the first F site, F is bonded to five K and one Ti atom to form distorted FK5Ti octahedra that share corners with eight equivalent OK3TiO trigonal bipyramids, edges with two equivalent FK5Ti octahedra, and edges with two equivalent OK3TiO trigonal bipyramids. In the second F site, F is bonded in a distorted rectangular see-saw-like geometry to three K and one Ti atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2TiO3F4 by Materials Project

K2TiO3F4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 10-coordinate geometry to three O and seven F atoms. There are a spread of K–O bond distances ranging from 2.86–3.02 Å. There are a spread of K–F bond distances ranging from 2.62–3.27 Å. In the second K site, K is bonded in a 9-coordinate geometry to five O and four F atoms. There are a spread of K–O bond distances ranging from 2.83–3.26 Å. There are a spread of K–F bond distances ranging from 2.67–2.92 Å. Ti is bonded to two O and five F atoms to form edge-sharing TiO2F5 pentagonal bipyramids. There is one shorter (1.91 Å) and one longer (1.92 Å) Ti–O bond length. There are a spread of Ti–F bond distances ranging from 1.91–2.16 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two K and one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a 1-coordinate geometry to three K, one Ti, and one O atom. The O–O bond length is 1.46 Å. In the third O site, O is bonded in a 1-coordinate geometry to three K, one Ti, and one O atom. There are four inequivalent F sites. In the first F site, F is bonded to three K and one Ti atom to form distorted edge-sharing FK3Ti tetrahedra. In the second F site, F is bonded in a 1-coordinate geometry to three K and one Ti atom. In the third F site, F is bonded in a 3-coordinate geometry to two equivalent K and two equivalent Ti atoms. In the fourth F site, F is bonded in a 1-coordinate geometry to three K and one Ti atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTiO2F by Materials Project

KTiO2F is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded to eight equivalent O2- and four equivalent F1- atoms to form KO8F4 cuboctahedra that share corners with twelve equivalent KO8F4 cuboctahedra, faces with six equivalent KO8F4 cuboctahedra, and faces with eight equivalent TiO4F2 octahedra. All K–O bond lengths are 2.85 Å. All K–F bond lengths are 2.74 Å. Ti4+ is bonded to four equivalent O2- and two equivalent F1- atoms to form TiO4F2 octahedra that share corners with six equivalent TiO4F2 octahedra and faces with eight equivalent KO8F4 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.94 Å. Both Ti–F bond lengths are 2.09 Å. O2- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Ti4+ atoms. F1- is bonded to four equivalent K1+ and two equivalent Ti4+ atoms to form a mixture of distorted corner and edge-sharing FK4Ti2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗