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DOE OSTI2020

Materials Data on CuBiTeO by Materials Project

BiCuOTe is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one BiO sheet oriented in the (0, 0, 1) direction and one CuTe sheet oriented in the (0, 0, 1) direction. In the BiO sheet, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.37 Å. O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the CuTe sheet, Cu1+ is bonded to four equivalent Te2- atoms to form a mixture of edge and corner-sharing CuTe4 tetrahedra. All Cu–Te bond lengths are 2.67 Å. Te2- is bonded in a 12-coordinate geometry to four equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CuBi2Te2O by Materials Project

CuTe2Bi2O is alpha Niobium phosphide-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Bi2O cluster and one CuTe2 cluster. In the Bi2O cluster, Bi+2.50+ is bonded in a single-bond geometry to one O2- atom. The Bi–O bond length is 2.09 Å. O2- is bonded in a linear geometry to two equivalent Bi+2.50+ atoms. In the CuTe2 cluster, Cu1+ is bonded in a linear geometry to two equivalent Te2- atoms. Both Cu–Te bond lengths are 2.47 Å. Te2- is bonded in a distorted single-bond geometry to one Cu1+ atom.

36 MATERIALS SCIENCE↗