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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba2InO3F by Materials Project

Ba2InO3F crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.06 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent F1- atoms. All Ba–O bond lengths are 2.72 Å. There are one shorter (2.73 Å) and four longer (3.07 Å) Ba–F bond lengths. In3+ is bonded in a 5-coordinate geometry to five O2- and one F1- atom. There are one shorter (2.13 Å) and four longer (2.15 Å) In–O bond lengths. The In–F bond length is 2.78 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent In3+ atoms. In the second O2- site, O2- is bonded to five equivalent Ba2+ and one In3+ atom to form a mixture of distorted edge and corner-sharing OBa5In octahedra. The corner-sharing octahedral tilt angles are 11°. F1- is bonded in a 6-coordinate geometry to five equivalent Ba2+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3In2O5F2 by Materials Project

Ba3In2O5F2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent InO5F octahedra. There are four shorter (3.00 Å) and eight longer (3.21 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent F1- atoms. All Ba–O bond lengths are 2.71 Å. There are one shorter (2.75 Å) and four longer (3.08 Å) Ba–F bond lengths. In3+ is bonded to five O2- and one F1- atom to form distorted InO5F octahedra that share corners with five equivalent InO5F octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are one shorter (2.11 Å) and four longer (2.14 Å) In–O bond lengths. The In–F bond length is 2.64 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent In3+ atoms. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent In3+ atoms to form a mixture of distorted corner and edge-sharing OBa4In2 octahedra. The corner-sharing octahedral tilt angles are 0°. F1- is bonded in a 6-coordinate geometry to five equivalent Ba2+ and one In3+ atom.

36 MATERIALS SCIENCE↗