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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TaO2F by Materials Project

TaO2F is High-temperature superconductor-derived structured and crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Ta5+ is bonded to four O2- and two equivalent F1- atoms to form corner-sharing TaO4F2 octahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.94 Å) and two longer (1.99 Å) Ta–O bond length. Both Ta–F bond lengths are 1.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Ta5+ atoms. Both F–Ta bond lengths are 1.99 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3O7F by Materials Project

Ta3O7F crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent TaO6F pentagonal bipyramids, and edges with two equivalent TaO6F pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.94 Å) and four longer (2.01 Å) Ta–O bond length. In the second Ta5+ site, Ta5+ is bonded to six O2- and one F1- atom to form TaO6F pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, corners with three equivalent TaO6F pentagonal bipyramids, an edgeedge with one TaO6 octahedra, and edges with two equivalent TaO6F pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There are a spread of Ta–O bond distances ranging from 1.95–2.09 Å. The Ta–F bond length is 2.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. F1- is bonded in a distorted linear geometry to two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3(OF)5 by Materials Project

Ta3(OF)5 crystallizes in the orthorhombic Immm space group. The structure is two-dimensional and consists of two Ta3(OF)5 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to four O2- and two equivalent F1- atoms to form corner-sharing TaO4F2 octahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.94 Å) and two longer (2.01 Å) Ta–O bond length. Both Ta–F bond lengths are 1.97 Å. In the second Ta5+ site, Ta5+ is bonded to three O2- and three F1- atoms to form corner-sharing TaO3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is one shorter (1.94 Å) and two longer (1.97 Å) Ta–O bond length. There is one shorter (1.91 Å) and two longer (2.01 Å) Ta–F bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Ta5+ atom. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaO2F by Materials Project

TaO2F is High-temperature superconductor-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ta5+ is bonded to four equivalent O2- and two equivalent F1- atoms to form corner-sharing TaO4F2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 1.94 Å. Both Ta–F bond lengths are 2.05 Å. O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. F1- is bonded in a linear geometry to two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaOF3 by Materials Project

TaOF3 crystallizes in the orthorhombic Immm space group. The structure is two-dimensional and consists of two TaOF3 sheets oriented in the (0, 0, 1) direction. Ta5+ is bonded to two equivalent O2- and four F1- atoms to form corner-sharing TaO2F4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Ta–O bond lengths are 1.94 Å. There is two shorter (1.90 Å) and two longer (2.05 Å) Ta–F bond length. O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ta5+ atom. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗