Materials Data on BaCuS2 by Materials Project
BaCuS2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All Ba–S bond lengths are 3.23 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Cu–S bond lengths are 2.37 Å. S2- is bonded to four equivalent Ba2+ and two equivalent Cu2+ atoms to form a mixture of face, edge, and corner-sharing SBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°.
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