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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cu(BiO2)2 by Materials Project

CuBi2O4 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.95 Å. Bi3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.91 Å. O2- is bonded in a 3-coordinate geometry to one Cu2+ and three equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu(BiO2)2 by Materials Project

CuBi2O4 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. Bi3+ is bonded to six equivalent O2- atoms to form a mixture of distorted corner and edge-sharing BiO6 pentagonal pyramids. There are a spread of Bi–O bond distances ranging from 2.21–2.69 Å. O2- is bonded in a 4-coordinate geometry to one Cu2+ and three equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu(BiO2)2 by Materials Project

CuBi2O4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.99 Å. Bi3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.36 Å) and four longer (2.72 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Cu2+ and four equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YCu2Bi2(SeO2)2 by Materials Project

Bi2YO4Cu2Se2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two CuSe sheets oriented in the (0, 0, 1) direction and two Y(BiO2)2 sheets oriented in the (0, 0, 1) direction. In each CuSe sheet, Cu+1.50+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. All Cu–Se bond lengths are 2.47 Å. Se2- is bonded in a 4-coordinate geometry to four equivalent Cu+1.50+ atoms. In each Y(BiO2)2 sheet, Y3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Y–O bond lengths are 2.40 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.25 Å. O2- is bonded to two equivalent Y3+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OY2Bi2 tetrahedra.

36 MATERIALS SCIENCE↗