Materials Data on CuReO4 by Materials Project

Abstract

CuReO4 is Keatite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with four CuO4 trigonal pyramids. There are a spread of Re–O bond distances ranging from 1.76–1.78 Å. In the second Re7+ site, Re7+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with four CuO4 trigonal pyramids. There are a spread of Re–O bond distances ranging from 1.76–1.78 Å. In the third Re7+ site, Re7+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with four CuO4 trigonal pyramids. There are a spread of Re–O bond distances ranging from 1.76–1.78 Å. In the fourth Re7+ site, Re7+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with four CuO4 trigonal pyramids. There are a spread of Re–O bond distances ranging from 1.76–1.78 Å. In the fifth Re7+ site, Re7+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with four CuO4 trigonal pyramids. There are a spread of Re–O bond distances ranging from 1.76–1.78 Å. In the sixth Re7+ site, Re7+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with four CuO4 trigonal pyramids. There are a spread of Re–O bond distances ranging from 1.76–1.78 Å. In the seventh Re7+ site, Re7+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with four CuO4 trigonal pyramids. There are a spread of Re–O bond distances ranging from 1.76–1.78 Å. In the eighth Re7+ site, Re7+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with four CuO4 trigonal pyramids. There are a spread of Re–O bond distances ranging from 1.76–1.78 Å. There are eight inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 trigonal pyramids that share corners with four ReO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.14 Å. In the second Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 trigonal pyramids that share corners with four ReO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.13 Å. In the third Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 trigonal pyramids that share corners with four ReO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.91–2.13 Å. In the fourth Cu1+ site, Cu1+ is bonded to four O2- atoms to form distorted CuO4 trigonal pyramids that share corners with four ReO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.11 Å. In the fifth Cu1+ site, Cu1+ is bonded to four O2- atoms to form distorted CuO4 trigonal pyramids that share corners with four ReO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.91–2.14 Å. In the sixth Cu1+ site, Cu1+ is bonded to four O2- atoms to form distorted CuO4 trigonal pyramids that share corners with four ReO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.10 Å. In the seventh Cu1+ site, Cu1+ is bonded to four O2- atoms to form distorted CuO4 trigonal pyramids that share corners with four ReO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.12 Å. In the eighth Cu1+ site, Cu1+ is bonded to four O2- atoms to form distorted CuO4 trigonal pyramids that share corners with four ReO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.10 Å. There are thirty-two 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 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. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Re7+ and one Cu1+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom. 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. In the thirteenth O2- site, O2- is bonded in a linear geometry to one Re7+ and one Cu1+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the nineteenth O2- site, O2- is bonded in a linear geometry to one Re7+ and one Cu1+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the twenty-second O2- site, O2- is bonded in a linear geometry to one Re7+ and one Cu1+ atom. In the twenty-third O2- site, O2- is bonded in a linear geometry to one Re7+ and one Cu1+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the twenty-ninth O2- site, O2- is bonded in a linear geometry to one Re7+ and one Cu1+ atom. In the thirtieth O2- site, O2- is bonded in a linear geometry to one Re7+ and one Cu1+ atom. In the thirty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom.