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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cu3Se2 by Materials Project

Cu3Se2 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. there are two inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded to four equivalent Se2- atoms to form a mixture of distorted edge and corner-sharing CuSe4 tetrahedra. All Cu–Se bond lengths are 2.54 Å. In the second Cu+1.33+ site, Cu+1.33+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.43–2.48 Å. Se2- is bonded in a 6-coordinate geometry to six Cu+1.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3Se2(ClO3)2 by Materials Project

Cu3(SeO3)2Cl2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Cu3(SeO3)2Cl2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four O2- and one Cl1- atom to form distorted edge-sharing CuClO4 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.30 Å. The Cu–Cl bond length is 2.22 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.69 Å) and two longer (1.80 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Se4+ atom. Cl1- is bonded in a single-bond geometry to one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3Se2(ClO3)2 by Materials Project

Cu3(SeO3)2Cl2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four O2- and one Cl1- atom to form distorted edge-sharing CuClO4 square pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.59 Å. The Cu–Cl bond length is 2.21 Å. In the second Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Cu–O bond distances ranging from 1.94–2.50 Å. The Cu–Cl bond length is 2.87 Å. In the third Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to three O2- and two Cl1- atoms. There is one shorter (1.97 Å) and two longer (1.99 Å) Cu–O bond length. There are one shorter (2.26 Å) and one longer (2.88 Å) Cu–Cl bond lengths. 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 1.74–1.77 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.79 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cu2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cu2+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Se4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Cu2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Cu2+ atoms.

36 MATERIALS SCIENCE↗