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All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Materials Data on CuSeO5 by Materials Project

CuSeO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu is bonded to five O atoms to form distorted edge-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.88–2.48 Å. Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.66–1.86 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Cu and one Se atom. In the second O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Cu and one Se atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Cu and one Se atom. In the fourth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.26 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Cu and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on CuSeO5 by Materials Project

CuSeO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cu is bonded in a square pyramidal geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.78–2.06 Å. Se is bonded in a distorted T-shaped geometry to three O atoms. There is two shorter (1.76 Å) and one longer (1.77 Å) Se–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Cu and one Se atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Cu and one Se atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Cu and one Se atom. In the fourth O site, O is bonded in a single-bond geometry to one Cu atom. In the fifth O site, O is bonded in a single-bond geometry to one Cu atom.

36 MATERIALS SCIENCE↗