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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaF2 by Materials Project

BaF2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.64–3.10 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to five equivalent Ba2+ atoms. In the second F1- site, F1- is bonded to four equivalent Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaF2 by Materials Project

BaF2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded in a 3-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.57–3.11 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to six equivalent Ba2+ atoms to form FBa6 octahedra that share corners with twelve equivalent FBa6 octahedra, corners with twelve equivalent FBa5 trigonal bipyramids, edges with six equivalent FBa6 octahedra, faces with two equivalent FBa6 octahedra, and faces with six equivalent FBa5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. In the second F1- site, F1- is bonded to five equivalent Ba2+ atoms to form distorted FBa5 trigonal bipyramids that share corners with twelve equivalent FBa6 octahedra, corners with eight equivalent FBa5 trigonal bipyramids, edges with six equivalent FBa5 trigonal bipyramids, and faces with six equivalent FBa6 octahedra. The corner-sharing octahedra tilt angles range from 31–59°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaF3 by Materials Project

BaF3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba is bonded to twelve F atoms to form a mixture of corner, edge, and face-sharing BaF12 cuboctahedra. There are eight shorter (2.78 Å) and four longer (2.99 Å) Ba–F bond lengths. There are two inequivalent F sites. In the first F site, F is bonded to four equivalent Ba atoms to form a mixture of corner and edge-sharing FBa4 tetrahedra. In the second F site, F is bonded in a square co-planar geometry to four equivalent Ba atoms.

36 MATERIALS SCIENCE↗