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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CuReO4 by Materials Project

CuReO4 is Brookite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Re7+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Re–O bond distances ranging from 1.78–2.24 Å. Cu1+ is bonded to six O2- atoms to form edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.04–2.36 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Re7+ and one Cu1+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Re7+ and two equivalent Cu1+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Re7+ and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Re7+ and two equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuReO4 by Materials Project

CuReO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Re–O bond distances ranging from 1.75–2.40 Å. In the second Re7+ site, Re7+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Re–O bond distances ranging from 1.76–2.31 Å. In the third Re7+ site, Re7+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Re–O bond distances ranging from 1.76–2.26 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.77 Å. In the second Cu1+ site, Cu1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.62 Å. In the third Cu1+ site, Cu1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.52 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Re7+ and one Cu1+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Re7+ and one Cu1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Re7+ and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Re7+ and two equivalent Cu1+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to one Re7+ and one Cu1+ atom. In the sixth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Re7+ and two Cu1+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and two Cu1+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Re7+ and one Cu1+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Re7+ and one Cu1+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Re7+ and one Cu1+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Re7+ and two Cu1+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Re7+ and three Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuReO4 by Materials Project

CuReO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded to four O2- atoms to form ReO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 5°. There are a spread of Re–O bond distances ranging from 1.75–1.78 Å. In the second Re7+ site, Re7+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 30–56°. There are a spread of Re–O bond distances ranging from 1.74–1.80 Å. In the third Re7+ site, Re7+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with three equivalent CuO6 octahedra and a cornercorner with one CuO5 square pyramid. The corner-sharing octahedra tilt angles range from 21–47°. There are a spread of Re–O bond distances ranging from 1.76–1.80 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.18 Å. In the second Cu1+ site, Cu1+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with five ReO4 tetrahedra and an edgeedge with one CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.37 Å. In the third Cu1+ site, Cu1+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six ReO4 tetrahedra and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.97–2.39 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Re7+ and one Cu1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Re7+ and two Cu1+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to one Re7+ and one Cu1+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Re7+ and one Cu1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Re7+ and two Cu1+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Re7+ and two Cu1+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Re7+ and two Cu1+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuReO4 by Materials Project

CuReO4 is Keatite-derived structured and crystallizes in the tetragonal I4_1cd space group. The structure is three-dimensional. Re7+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with four equivalent CuO4 trigonal pyramids. There are a spread of Re–O bond distances ranging from 1.76–1.78 Å. Cu1+ is bonded to four O2- atoms to form distorted CuO4 trigonal pyramids that share corners with four equivalent ReO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Re7+ and one Cu1+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗