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DOE OSTI · 1699333

Materials Data on BaNiC4Br by Materials Project

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Abstract

BaNiC4Br crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent Br1- atoms. All Ba–Br bond lengths are 3.53 Å. There are two inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded to four equivalent C+0.50- and two equivalent Br1- atoms to form corner-sharing NiC4Br2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–C bond lengths are 1.88 Å. Both Ni–Br bond lengths are 2.53 Å. In the second Ni1+ site, Ni1+ is bonded to four equivalent C+0.50- and two equivalent Br1- atoms to form corner-sharing NiC4Br2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–C bond lengths are 1.88 Å. Both Ni–Br bond lengths are 2.49 Å. There are two inequivalent C+0.50- sites. In the first C+0.50- site, C+0.50- is bonded in a distorted linear geometry to one Ni1+ and one C+0.50- atom. The C–C bond length is 1.25 Å. In the second C+0.50- site, C+0.50- is bonded in a distorted linear geometry to one Ni1+ and one C+0.50- atom. Br1- is bonded to four equivalent Ba2+ and two Ni1+ atoms to form a mixture of distorted edge and corner-sharing BrBa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

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36 MATERIALS SCIENCEBa-Br-C-NiBaNiC4Brcrystal structure

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2020-05-02. Materials Data on BaNiC4Br by Materials Project. https://doi.org/10.17188/1699333

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