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DOE OSTI · 1707862

Materials Data on BaCuSeO by Materials Project

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Abstract

BaOCuSe crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one BaO sheet oriented in the (0, 0, 1) direction and one CuSe sheet oriented in the (0, 0, 1) direction. In the BaO sheet, Ba2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Ba–O bond lengths are 2.55 Å. O2- is bonded to four equivalent Ba2+ atoms to form a mixture of edge and corner-sharing OBa4 tetrahedra. In the CuSe sheet, Cu2+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. All Cu–Se bond lengths are 2.50 Å. Se2- is bonded in a 4-coordinate geometry to four equivalent Cu2+ atoms.

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36 MATERIALS SCIENCEBa-Cu-O-SeBaCuSeOcrystal structure

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2020-05-02. Materials Data on BaCuSeO by Materials Project. https://doi.org/10.17188/1707862

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