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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CuBiSeO by Materials Project

BiCuSeO 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 CuSe 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 2.35 Å. O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the CuSe sheet, Cu1+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. All Cu–Se bond lengths are 2.52 Å. Se2- is bonded in a 4-coordinate geometry to four equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuBi2(SeO3)4 by Materials Project

CuBi2(SeO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.96 Å) Cu–O bond length. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–3.03 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.77 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Bi3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Bi3+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuBi2(SeO3)4 by Materials Project

CuBi2(SeO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (1.98 Å) Cu–O bond length. Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.72 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.77 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Bi3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Bi3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Bi3+, and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuBi2Se2O by Materials Project

CuSe2Bi2O 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 CuSe2 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 2.08 Å. O2- is bonded in a linear geometry to two equivalent Bi+2.50+ atoms. In the CuSe2 cluster, Cu1+ is bonded in a linear geometry to two equivalent Se2- atoms. Both Cu–Se bond lengths are 2.27 Å. Se2- is bonded in a distorted single-bond geometry to one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuBi2Se3O11 by Materials Project

CuBi2Se3O11 crystallizes in the orthorhombic Aem2 space group. The structure is three-dimensional. Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.77–2.28 Å. Bi5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.73 Å. There are two inequivalent Se+3.33+ sites. In the first Se+3.33+ site, Se+3.33+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.76 Å) and one longer (1.77 Å) Se–O bond length. In the second Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.79 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se+3.33+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one Se+3.33+ atom. In the third O2- site, O2- is bonded to four equivalent Bi5+ atoms to form distorted edge-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cu2+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se+3.33+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Bi5+ and one Se+3.33+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Bi5+ and one Se+3.33+ atom.

36 MATERIALS SCIENCE↗