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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaSe by Materials Project

BaSe is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent Se2- atoms to form a mixture of edge and corner-sharing BaSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–Se bond lengths are 3.34 Å. Se2- is bonded to six equivalent Ba2+ atoms to form a mixture of edge and corner-sharing SeBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSe2 by Materials Project

BaSe2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded to eight equivalent Se1- atoms to form a mixture of corner and edge-sharing BaSe8 hexagonal bipyramids. There are a spread of Ba–Se bond distances ranging from 3.29–3.44 Å. Se1- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent Se1- atoms. There are one shorter (2.46 Å) and one longer (3.10 Å) Se–Se bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSe3 by Materials Project

BaSe3 is Barium trisulfide structured and crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Ba is bonded to twelve Se atoms to form a mixture of distorted face and corner-sharing BaSe12 cuboctahedra. There are a spread of Ba–Se bond distances ranging from 3.41–3.79 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a 5-coordinate geometry to four equivalent Ba and one Se atom. The Se–Se bond length is 2.41 Å. In the second Se site, Se is bonded in a 2-coordinate geometry to four equivalent Ba and two equivalent Se atoms.

36 MATERIALS SCIENCE↗