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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaTiOF4 by Materials Project

BaTiOF4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to two equivalent O2- and eight F1- atoms. Both Ba–O bond lengths are 3.05 Å. There are a spread of Ba–F bond distances ranging from 2.71–3.13 Å. Ti4+ is bonded to two equivalent O2- and four F1- atoms to form corner-sharing TiO2F4 octahedra. The corner-sharing octahedral tilt angles are 45°. Both Ti–O bond lengths are 1.87 Å. There are a spread of Ti–F bond distances ranging from 1.88–2.00 Å. O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Ti4+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Ti4+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Ti4+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2TiOF6 by Materials Project

Ba2TiOF6 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.69–3.07 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to two equivalent O2- and nine F1- atoms. There are one shorter (2.96 Å) and one longer (3.29 Å) Ba–O bond lengths. There are a spread of Ba–F bond distances ranging from 2.63–3.09 Å. Ti4+ is bonded to two equivalent O2- and four F1- atoms to form corner-sharing TiO2F4 octahedra. The corner-sharing octahedral tilt angles are 36°. There is one shorter (1.74 Å) and one longer (2.11 Å) Ti–O bond length. There are a spread of Ti–F bond distances ranging from 1.92–1.99 Å. O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Ti4+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded to four Ba2+ atoms to form distorted edge-sharing FBa4 trigonal pyramids. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Ti4+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Ti4+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Ti4+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Ti4+ atom. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to four Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Ti2(O3F5)2 by Materials Project

Ba3Ti2(O3F5)2 crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to six O and four F atoms. There are a spread of Ba–O bond distances ranging from 2.85–3.15 Å. There are a spread of Ba–F bond distances ranging from 2.63–2.77 Å. In the second Ba site, Ba is bonded to twelve F atoms to form distorted BaF12 cuboctahedra that share faces with two equivalent BaF12 cuboctahedra and faces with four equivalent TiO2F5 pentagonal bipyramids. There are a spread of Ba–F bond distances ranging from 2.75–3.05 Å. Ti is bonded to two equivalent O and five F atoms to form distorted TiO2F5 pentagonal bipyramids that share faces with two equivalent BaF12 cuboctahedra. Both Ti–O bond lengths are 1.99 Å. There are a spread of Ti–F bond distances ranging from 1.87–2.12 Å. There are two inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Ba atoms. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Ba, one Ti, and one O atom. The O–O bond length is 1.43 Å. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to two equivalent Ba and one Ti atom. In the second F site, F is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Ti atom. In the third F site, F is bonded to three Ba and one Ti atom to form a mixture of distorted edge and corner-sharing FBa3Ti tetrahedra. In the fourth F site, F is bonded in a distorted single-bond geometry to one Ba and one Ti atom.

36 MATERIALS SCIENCE↗