Materials Data on Co7Re17O48 by Materials Project

Abstract

Re17Co7O48 is beta Vanadium nitride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seventeen inequivalent Re+4.82+ sites. In the first Re+4.82+ site, Re+4.82+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with three CoO6 octahedra, corners with five ReO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 33–51°. There are a spread of Re–O bond distances ranging from 1.90–2.02 Å. In the second Re+4.82+ site, Re+4.82+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with eight ReO6 octahedra and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 37–51°. There are a spread of Re–O bond distances ranging from 1.94–2.02 Å. In the third Re+4.82+ site, Re+4.82+ is bonded to six O2- atoms to form ReO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with seven ReO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 35–51°. There are a spread of Re–O bond distances ranging from 1.94–2.05 Å. In the fourth Re+4.82+ site, Re+4.82+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with six ReO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 40–51°. There are a spread of Re–O bond distances ranging from 1.86–2.09 Å. In the fifth Re+4.82+ site, Re+4.82+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with four ReO6 octahedra, corners with four CoO6 octahedra, and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 37–53°. There are a spread of Re–O bond distances ranging from 1.94–2.08 Å. In the sixth Re+4.82+ site, Re+4.82+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with four ReO6 octahedra, corners with four CoO6 octahedra, and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 35–53°. There are a spread of Re–O bond distances ranging from 1.94–2.10 Å. In the seventh Re+4.82+ site, Re+4.82+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with eight ReO6 octahedra and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 39–51°. There are a spread of Re–O bond distances ranging from 1.95–2.03 Å. In the eighth Re+4.82+ site, Re+4.82+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with three ReO6 octahedra, corners with five CoO6 octahedra, and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 38–49°. There are a spread of Re–O bond distances ranging from 1.86–2.11 Å. In the ninth Re+4.82+ site, Re+4.82+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with three ReO6 octahedra, corners with five CoO6 octahedra, and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 39–52°. There are a spread of Re–O bond distances ranging from 1.94–2.03 Å. In the tenth Re+4.82+ site, Re+4.82+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with four ReO6 octahedra, corners with four CoO6 octahedra, and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 39–53°. There are a spread of Re–O bond distances ranging from 1.93–2.10 Å. In the eleventh Re+4.82+ site, Re+4.82+ is bonded to six O2- atoms to form ReO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with seven ReO6 octahedra, and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 33–52°. There are a spread of Re–O bond distances ranging from 1.92–2.08 Å. In the twelfth Re+4.82+ site, Re+4.82+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with four ReO6 octahedra, corners with four CoO6 octahedra, and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 39–52°. There are a spread of Re–O bond distances ranging from 1.94–2.08 Å. In the thirteenth Re+4.82+ site, Re+4.82+ is bonded to six O2- atoms to form ReO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with seven ReO6 octahedra, and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 38–51°. There are a spread of Re–O bond distances ranging from 1.93–2.07 Å. In the fourteenth Re+4.82+ site, Re+4.82+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with three CoO6 octahedra, corners with five ReO6 octahedra, and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 39–54°. There are a spread of Re–O bond distances ranging from 1.93–2.09 Å. In the fifteenth Re+4.82+ site, Re+4.82+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with three ReO6 octahedra, corners with five CoO6 octahedra, and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 39–52°. There are a spread of Re–O bond distances ranging from 1.94–2.03 Å. In the sixteenth Re+4.82+ site, Re+4.82+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with three ReO6 octahedra, corners with five CoO6 octahedra, and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 41–51°. There are a spread of Re–O bond distances ranging from 1.87–2.09 Å. In the seventeenth Re+4.82+ site, Re+4.82+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with three CoO6 octahedra, corners with five ReO6 octahedra, and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of Re–O bond distances ranging from 1.93–2.09 Å. There are seven inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three CoO6 octahedra, corners with five ReO6 octahedra, and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 40–54°. There are a spread of Co–O bond distances ranging from 2.00–2.15 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with seven ReO6 octahedra, and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 40–53°. There are a spread of Co–O bond distances ranging from 2.00–2.15 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with eight ReO6 octahedra and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 41–54°. There are a spread of Co–O bond distances ranging from 2.06–2.23 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with eight ReO6 octahedra and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 40–53°. There are a spread of Co–O bond distances ranging from 2.07–2.12 Å. In the fifth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with eight ReO6 octahedra and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 39–52°. There are a spread of Co–O bond distances ranging from 2.02–2.13 Å. In the sixth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with six ReO6 octahedra, and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 40–54°. There are a spread of Co–O bond distances ranging from 1.90–2.10 Å. In the seventh Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with eight ReO6 octahedra and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of Co–O bond distances ranging from 1.92–2.11 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two Re+4.82+ and one Co2+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two Re+4.82+ and one Co2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Re+4.82+ and two Co2+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Re+4.82+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Re+4.82+ and two Co2+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Re+4.82+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Re+4.82+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to two Re+4.82+ and one Co2+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Re+4.82+ and one Co2+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Re+4.82+ and one Co2+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Re+4.82+ and one Co2+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Re+4.82+ and one Co2+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Re+4.82+ and two Co2+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Re+4.82+ and one Co2+ atom. In the fifteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Re+4.82+ and one Co2+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to two Re+4.82+ and one Co2+ atom. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to two Re+4.82+ and one Co2+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Re+4.82+ atoms. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to two Re+4.82+ and one Co2+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to three Re+4.82+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Re+4.82+ and one Co2+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Re+4.82+ and one Co2+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Re+4.82+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Re+4.82+ and two Co2+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Re+4.82+ and two Co2+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted T-shaped geometry to two Re+4.82+ and one Co2+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two Re+4.82+ and one Co2+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Re+4.82+ and one Co2+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Re+4.82+ and one Co2+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to two Re+4.82+ and one Co2+ atom. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Re+4.82+ and one Co2+ atom. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Re+4.82+ atoms. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Re+4.82+ and one Co2+ atom. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Re+4.82+ and one Co2+ atom. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Re+4.82+ atoms. In the thirty-sixth O2- site, O