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DOE OSTI2025

RE+Microgrid Conference Presentation

Conference presentation about Idaho National Laboratory tools for damage prediction and resilience, along with an overview of microgrid capabilities.

Grid↗
DOE OSTI2020

Materials Data on Nd8Re11O38 by Materials Project

Nd8Re11O38 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.43–2.88 Å. In the second Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.42–2.88 Å. In the third Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–3.03 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.96 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.90 Å. In the sixth Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.42–2.88 Å. In the seventh Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.95 Å. In the eighth Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–3.00 Å. In the ninth Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–3.02 Å. In the tenth Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.43–2.92 Å. In the eleventh Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.96 Å. In the twelfth Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.93 Å. In the thirteenth Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.97 Å. In the fourteenth Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.92 Å. In the fifteenth Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.98 Å. In the sixteenth Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.89 Å. There are twenty-two inequivalent Re+4.73+ sites. In the first Re+4.73+ site, Re+4.73+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Re–O bond distances ranging from 1.98–2.03 Å. In the second Re+4.73+ site, Re+4.73+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Re–O bond distances ranging from 1.98–2.02 Å. In the third Re+4.73+ site, Re+4.73+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Re–O bond distances ranging from 1.98–2.02 Å. In the fourth Re+4.73+ site, Re+4.73+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Re–O bond distances ranging from 1.97–2.03 Å. In the fifth Re+4.73+ site, Re+4.73+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 45–62°. There are a spread of Re–O bond distances ranging from 1.87–2.07 Å. In the sixth Re+4.73+ site, Re+4.73+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Re–O bond distances ranging from 1.88–2.08 Å. In the seventh Re+4.73+ site, Re+4.73+ is bonded to six O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Re–O bond distances ranging from 1.84–2.02 Å. In the eighth Re+4.73+ site, Re+4.73+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Re–O bond distances ranging from 1.89–2.08 Å. In the ninth Re+4.73+ site, Re+4.73+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 45–62°. There are a spread of Re–O bond distances ranging from 1.87–2.08 Å. In the tenth Re+4.73+ site, Re+4.73+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Re–O bond distances ranging from 1.97–2.04 Å. In the eleventh Re+4.73+ site, Re+4.73+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Re–O bond distances ranging from 1.97–2.03 Å. In the twelfth Re+4.73+ site, Re+4.73+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Re–O bond distances ranging from 1.97–2.02 Å. In the thirteenth Re+4.73+ site, Re+4.73+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Re–O bond distances ranging from 1.99–2.02 Å. In the fourteenth Re+4.73+ site, Re+4.73+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Re–O bond distances ranging from 1.99–2.02 Å. In the fifteenth Re+4.73+ site, Re+4.73+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Re–O bond distances ranging from 1.88–2.10 Å. In the sixteenth Re+4.73+ site, Re+4.73+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Re–O bond distances ranging from 1.98–2.03 Å. In the seventeenth Re+4.73+ site, Re+4.73+ is bonded to six O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Re–O bond distances ranging from 1.84–2.02 Å. In the eighteenth Re+4.73+ site, Re+4.73+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 44–62°. There are a spread of Re–O bond distances ranging from 1.87–2.07 Å. In the nineteenth Re+4.73+ site, Re+4.73+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 44–62°. There are a spread of Re–O bond distances ranging from 1.87–2.07 Å. In the twentieth Re+4.73+ site, Re+4.73+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Re–O bond distances ranging from 1.98–2.03 Å. In the twenty-first Re+4.73+ site, Re+4.73+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Re–O bond distances ranging from 1.89–2.10 Å. In the twenty-second Re+4.73+ site, Re+4.73+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Re–O bond distances ranging from 1.98–2.02 Å. There are seventy-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a tetrahedral geometry to four Nd3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Re+4.73+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Re+4.73+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Re+4.73+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Re+4.73+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Re+4.73+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Re+4.73+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Re+4.73+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Nd3+ and two Re+4.73+ atoms. In the tenth O2- site, O2- is bonded in a tetrahedral geometry to four Nd3+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Re+4.73+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Re+4.73+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Re+4.73+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Re+4.73+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Re+4.73+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Re+4.73+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Re+4.73+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Re+4.73+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Re+4.73+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Re+4.73+ atoms. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one Re+4.73+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Re+4.73+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Re+4.73+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one Re+4.73+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Re+4.73+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one Re+4.73+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one Re+4.73+ atom. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Re+4.73+ atoms. In the twenty-ninth O2- site, O2- is bonded in a tetrahedral geometry to four Nd3+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Re+4.73+ atoms. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Re+4.73+ atoms. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Re+4.73+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Nd3+ and two Re+4.73+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Re+4.73+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Re+4.73+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two N

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co7Re17O48 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5(ReO3)12 by Materials Project

Sr5(ReO3)12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.98 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.95 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.03 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–3.05 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.97 Å. There are twelve inequivalent Re+5.17+ sites. In the first Re+5.17+ site, Re+5.17+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Re–O bond distances ranging from 1.92–2.01 Å. In the second Re+5.17+ site, Re+5.17+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Re–O bond distances ranging from 1.84–2.06 Å. In the third Re+5.17+ site, Re+5.17+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Re–O bond distances ranging from 1.89–2.03 Å. In the fourth Re+5.17+ site, Re+5.17+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of Re–O bond distances ranging from 1.91–2.03 Å. In the fifth Re+5.17+ site, Re+5.17+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Re–O bond distances ranging from 1.86–2.03 Å. In the sixth Re+5.17+ site, Re+5.17+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Re–O bond distances ranging from 1.90–2.04 Å. In the seventh Re+5.17+ site, Re+5.17+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Re–O bond distances ranging from 1.90–2.01 Å. In the eighth Re+5.17+ site, Re+5.17+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of Re–O bond distances ranging from 1.91–1.99 Å. In the ninth Re+5.17+ site, Re+5.17+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of Re–O bond distances ranging from 1.90–2.05 Å. In the tenth Re+5.17+ site, Re+5.17+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Re–O bond distances ranging from 1.92–2.03 Å. In the eleventh Re+5.17+ site, Re+5.17+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Re–O bond distances ranging from 1.92–1.99 Å. In the twelfth Re+5.17+ site, Re+5.17+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of Re–O bond distances ranging from 1.92–2.01 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Re+5.17+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.17+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.17+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re+5.17+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and two Re+5.17+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.17+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Re+5.17+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two Re+5.17+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and two Re+5.17+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.17+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.17+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sr2+ and two Re+5.17+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.17+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.17+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.17+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Re+5.17+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted L-shaped geometry to two Re+5.17+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.17+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.17+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sr2+ and two Re+5.17+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.17+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.17+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sr2+ and two Re+5.17+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Re+5.17+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and two Re+5.17+ atoms. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re+5.17+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.17+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sr2+ and two Re+5.17+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.17+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two Re+5.17+ atoms. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Re+5.17+ atoms. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.17+ atoms. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.17+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two Re+5.17+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.17+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(ReO3)5 by Materials Project

Li(ReO3)5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.22–2.68 Å. In the second Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.22–2.68 Å. There are twelve inequivalent Re+5.80+ sites. In the first Re+5.80+ site, Re+5.80+ is bonded to six O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 20–25°. There are a spread of Re–O bond distances ranging from 1.89–1.92 Å. In the second Re+5.80+ site, Re+5.80+ is bonded to six O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 20–25°. There are a spread of Re–O bond distances ranging from 1.89–1.94 Å. In the third Re+5.80+ site, Re+5.80+ is bonded to six O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 20–25°. There are a spread of Re–O bond distances ranging from 1.89–1.94 Å. In the fourth Re+5.80+ site, Re+5.80+ is bonded to six O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 21–25°. There is four shorter (1.90 Å) and two longer (1.92 Å) Re–O bond length. In the fifth Re+5.80+ site, Re+5.80+ is bonded to six O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 20–26°. There are a spread of Re–O bond distances ranging from 1.88–1.95 Å. In the sixth Re+5.80+ site, Re+5.80+ is bonded to six O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 20–26°. There are a spread of Re–O bond distances ranging from 1.88–1.94 Å. In the seventh Re+5.80+ site, Re+5.80+ is bonded to six O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 20–25°. There are a spread of Re–O bond distances ranging from 1.89–1.92 Å. In the eighth Re+5.80+ site, Re+5.80+ is bonded to six O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 20–25°. There are a spread of Re–O bond distances ranging from 1.89–1.92 Å. In the ninth Re+5.80+ site, Re+5.80+ is bonded to six O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 20–26°. There are a spread of Re–O bond distances ranging from 1.88–1.94 Å. In the tenth Re+5.80+ site, Re+5.80+ is bonded to six O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 20–26°. There are a spread of Re–O bond distances ranging from 1.89–1.93 Å. In the eleventh Re+5.80+ site, Re+5.80+ is bonded to six O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 20–25°. There are a spread of Re–O bond distances ranging from 1.89–1.94 Å. In the twelfth Re+5.80+ site, Re+5.80+ is bonded to six O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 20–25°. There is four shorter (1.90 Å) and two longer (1.92 Å) Re–O bond length. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Re+5.80+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Re+5.80+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Re+5.80+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re+5.80+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re+5.80+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Re+5.80+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Re+5.80+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re+5.80+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Re+5.80+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re+5.80+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Re+5.80+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re+5.80+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Re+5.80+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re+5.80+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re+5.80+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re+5.80+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Re+5.80+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re+5.80+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re+5.80+ atoms. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re+5.80+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Re+5.80+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Re+5.80+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Re+5.80+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Re+5.80+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Re+5.80+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Re+5.80+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Re+5.80+ atoms. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re+5.80+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Re+5.80+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Re+5.80+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs8(Re4S9)3 by Materials Project

Cs8(Re4S9)3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are eight inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.35–3.87 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.36–3.93 Å. In the third Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.39–3.87 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Cs–S bond distances ranging from 3.34–4.16 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.45–4.01 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.43–4.01 Å. In the seventh Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.31–3.94 Å. In the eighth Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.44–3.96 Å. There are twelve inequivalent Re+3.83+ sites. In the first Re+3.83+ site, Re+3.83+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.42–2.52 Å. In the second Re+3.83+ site, Re+3.83+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.43–2.52 Å. In the third Re+3.83+ site, Re+3.83+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.40–2.48 Å. In the fourth Re+3.83+ site, Re+3.83+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.40–2.48 Å. In the fifth Re+3.83+ site, Re+3.83+ is bonded to five S2- atoms to form edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.40–2.50 Å. In the sixth Re+3.83+ site, Re+3.83+ is bonded to five S2- atoms to form edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.40–2.50 Å. In the seventh Re+3.83+ site, Re+3.83+ is bonded to five S2- atoms to form ReS5 square pyramids that share a cornercorner with one SCs2S2 trigonal pyramid and edges with four ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.50 Å. In the eighth Re+3.83+ site, Re+3.83+ is bonded to five S2- atoms to form ReS5 square pyramids that share a cornercorner with one SCs2S2 trigonal pyramid and edges with four ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.42–2.48 Å. In the ninth Re+3.83+ site, Re+3.83+ is bonded to five S2- atoms to form edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.42–2.47 Å. In the tenth Re+3.83+ site, Re+3.83+ is bonded to five S2- atoms to form edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.42–2.47 Å. In the eleventh Re+3.83+ site, Re+3.83+ is bonded to five S2- atoms to form edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.46 Å. In the twelfth Re+3.83+ site, Re+3.83+ is bonded to five S2- atoms to form edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.42–2.46 Å. There are twenty-seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Cs1+ and three Re+3.83+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Cs1+ and three Re+3.83+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re+3.83+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re+3.83+ atoms. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to two Cs1+, one Re+3.83+, and one S2- atom. The S–S bond length is 2.12 Å. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to two Cs1+, one Re+3.83+, and one S2- atom. The S–S bond length is 2.12 Å. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to three Cs1+, one Re+3.83+, and one S2- atom. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to three Cs1+, one Re+3.83+, and one S2- atom. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to two Cs1+ and three Re+3.83+ atoms. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re+3.83+ atoms. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to two Cs1+ and three Re+3.83+ atoms. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to two Cs1+ and three Re+3.83+ atoms. In the thirteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Cs1+ and three Re+3.83+ atoms. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re+3.83+ atoms. In the fifteenth S2- site, S2- is bonded in a 6-coordinate geometry to three Cs1+ and three Re+3.83+ atoms. In the sixteenth S2- site, S2- is bonded in a 6-coordinate geometry to three Cs1+ and three Re+3.83+ atoms. In the seventeenth S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+ and two Re+3.83+ atoms. In the eighteenth S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+ and two Re+3.83+ atoms. In the nineteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Cs1+, one Re+3.83+, and one S2- atom. The S–S bond length is 2.15 Å. In the twentieth S2- site, S2- is bonded in a 4-coordinate geometry to two Cs1+, one Re+3.83+, and one S2- atom. In the twenty-first S2- site, S2- is bonded in a 1-coordinate geometry to three Cs1+, one Re+3.83+, and one S2- atom. The S–S bond length is 2.08 Å. In the twenty-second S2- site, S2- is bonded in a 1-coordinate geometry to three Cs1+, one Re+3.83+, and one S2- atom. The S–S bond length is 2.08 Å. In the twenty-third S2- site, S2- is bonded in a 5-coordinate geometry to two Cs1+ and three Re+3.83+ atoms. In the twenty-fourth S2- site, S2- is bonded in a 5-coordinate geometry to two Cs1+ and three Re+3.83+ atoms. In the twenty-fifth S2- site, S2- is bonded in a 5-coordinate geometry to two Cs1+ and three Re+3.83+ atoms. In the twenty-sixth S2- site, S2- is bonded in a 5-coordinate geometry to two Cs1+ and three Re+3.83+ atoms. In the twenty-seventh S2- site, S2- is bonded to two Cs1+ and two S2- atoms to form distorted SCs2S2 trigonal pyramids that share corners with two ReS5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co3Re25B12 by Materials Project

Re25Co3B12 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are seventeen inequivalent Re sites. In the first Re site, Re is bonded in a 2-coordinate geometry to four B atoms. There are a spread of Re–B bond distances ranging from 2.28–2.58 Å. In the second Re site, Re is bonded in a 2-coordinate geometry to four B atoms. There are a spread of Re–B bond distances ranging from 2.28–2.59 Å. In the third Re site, Re is bonded in a 2-coordinate geometry to four B atoms. There are two shorter (2.27 Å) and two longer (2.56 Å) Re–B bond lengths. In the fourth Re site, Re is bonded in a 2-coordinate geometry to four B atoms. There are two shorter (2.26 Å) and two longer (2.58 Å) Re–B bond lengths. In the fifth Re site, Re is bonded in a 2-coordinate geometry to four B atoms. There are a spread of Re–B bond distances ranging from 2.28–2.57 Å. In the sixth Re site, Re is bonded in a 2-coordinate geometry to three B atoms. There are a spread of Re–B bond distances ranging from 2.26–2.63 Å. In the seventh Re site, Re is bonded in a distorted L-shaped geometry to two equivalent B atoms. Both Re–B bond lengths are 2.26 Å. In the eighth Re site, Re is bonded in a 2-coordinate geometry to four B atoms. There are two shorter (2.28 Å) and two longer (2.57 Å) Re–B bond lengths. In the ninth Re site, Re is bonded in a 3-coordinate geometry to three B atoms. All Re–B bond lengths are 2.21 Å. In the tenth Re site, Re is bonded in a 3-coordinate geometry to three B atoms. There are a spread of Re–B bond distances ranging from 2.17–2.26 Å. In the eleventh Re site, Re is bonded in a 3-coordinate geometry to three B atoms. There are a spread of Re–B bond distances ranging from 2.17–2.25 Å. In the twelfth Re site, Re is bonded in a 3-coordinate geometry to three B atoms. There are one shorter (2.16 Å) and two longer (2.26 Å) Re–B bond lengths. In the thirteenth Re site, Re is bonded in a 3-coordinate geometry to three B atoms. There are one shorter (2.17 Å) and two longer (2.20 Å) Re–B bond lengths. In the fourteenth Re site, Re is bonded in a 3-coordinate geometry to three B atoms. There are a spread of Re–B bond distances ranging from 2.17–2.26 Å. In the fifteenth Re site, Re is bonded in a 3-coordinate geometry to three B atoms. There are one shorter (2.20 Å) and two longer (2.26 Å) Re–B bond lengths. In the sixteenth Re site, Re is bonded in a 3-coordinate geometry to three B atoms. There are one shorter (2.16 Å) and two longer (2.25 Å) Re–B bond lengths. In the seventeenth Re site, Re is bonded in a 3-coordinate geometry to three B atoms. There are one shorter (2.21 Å) and two longer (2.26 Å) Re–B bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 3-coordinate geometry to three B atoms. There are two shorter (2.08 Å) and one longer (2.10 Å) Co–B bond lengths. In the second Co site, Co is bonded in a 3-coordinate geometry to three B atoms. There are one shorter (2.08 Å) and two longer (2.09 Å) Co–B bond lengths. In the third Co site, Co is bonded in a 3-coordinate geometry to three B atoms. There are one shorter (2.08 Å) and two longer (2.09 Å) Co–B bond lengths. There are eight inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to seven Re and one Co atom. In the second B site, B is bonded in a 6-coordinate geometry to six Re atoms. In the third B site, B is bonded in a 6-coordinate geometry to seven Re and one Co atom. In the fourth B site, B is bonded in a 6-coordinate geometry to eight Re atoms. In the fifth B site, B is bonded in a 6-coordinate geometry to seven Re and one Co atom. In the sixth B site, B is bonded in a 6-coordinate geometry to seven Re and one Co atom. In the seventh B site, B is bonded in a 6-coordinate geometry to seven Re and one Co atom. In the eighth B site, B is bonded in a 6-coordinate geometry to seven Re and one Co atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re8Pb8O27 by Materials Project

Re8Pb8O27 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are sixteen inequivalent Re+4.75+ sites. In the first Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and edges with six equivalent PbO7 hexagonal pyramids. The corner-sharing octahedral tilt angles are 41°. There is three shorter (1.99 Å) and three longer (2.00 Å) Re–O bond length. In the second Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and edges with six PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 40–41°. There is two shorter (1.99 Å) and four longer (2.00 Å) Re–O bond length. In the third Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and edges with six equivalent PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 41–42°. All Re–O bond lengths are 2.00 Å. In the fourth Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and edges with six PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of Re–O bond distances ranging from 1.99–2.01 Å. In the fifth Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and edges with six PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 41–42°. There is three shorter (1.99 Å) and three longer (2.00 Å) Re–O bond length. In the sixth Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and edges with six equivalent PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 40–41°. There is three shorter (1.99 Å) and three longer (2.00 Å) Re–O bond length. In the seventh Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and edges with six equivalent PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 41–43°. There are three shorter (2.00 Å) and three longer (2.01 Å) Re–O bond lengths. In the eighth Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra, edges with two equivalent PbO8 hexagonal bipyramids, and edges with four PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of Re–O bond distances ranging from 1.95–2.03 Å. In the ninth Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and edges with six PbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Re–O bond distances ranging from 1.97–1.99 Å. In the tenth Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and edges with six equivalent PbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–39°. There is three shorter (1.99 Å) and three longer (2.00 Å) Re–O bond length. In the eleventh Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and edges with six equivalent PbO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There is three shorter (1.98 Å) and three longer (1.99 Å) Re–O bond length. In the twelfth Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and edges with six PbO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There is four shorter (1.98 Å) and two longer (1.99 Å) Re–O bond length. In the thirteenth Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and edges with six PbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–40°. There is one shorter (1.97 Å) and five longer (1.99 Å) Re–O bond length. In the fourteenth Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and edges with six equivalent PbO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There is three shorter (1.98 Å) and three longer (1.99 Å) Re–O bond length. In the fifteenth Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and edges with six equivalent PbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–39°. There is three shorter (1.98 Å) and three longer (2.00 Å) Re–O bond length. In the sixteenth Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra, edges with four PbO8 hexagonal bipyramids, and edges with two equivalent PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of Re–O bond distances ranging from 1.95–2.02 Å. There are sixteen inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three PbO7 hexagonal pyramids, an edgeedge with one PbO8 hexagonal bipyramid, edges with two equivalent PbO7 hexagonal pyramids, and edges with six ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.23–2.72 Å. In the second Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three PbO7 hexagonal pyramids, edges with three PbO7 hexagonal pyramids, and edges with six ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.33–2.71 Å. In the third Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three equivalent PbO7 hexagonal pyramids, edges with three equivalent PbO7 hexagonal pyramids, and edges with six equivalent ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.31–2.70 Å. In the fourth Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three PbO7 hexagonal pyramids, edges with three PbO7 hexagonal pyramids, and edges with six ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.33–2.71 Å. In the fifth Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three equivalent PbO7 hexagonal pyramids, edges with three equivalent PbO7 hexagonal pyramids, and edges with six equivalent ReO6 octahedra. There are one shorter (2.33 Å) and six longer (2.70 Å) Pb–O bond lengths. In the sixth Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three equivalent PbO7 hexagonal pyramids, edges with three equivalent PbO8 hexagonal bipyramids, and edges with six equivalent ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.08–2.75 Å. In the seventh Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three PbO7 hexagonal pyramids, edges with three PbO7 hexagonal pyramids, and edges with six ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.32–2.72 Å. In the eighth Pb2+ site, Pb2+ is bonded to eight O2- atoms to form distorted PbO8 hexagonal bipyramids that share edges with five PbO8 hexagonal bipyramids, an edgeedge with one PbO7 hexagonal pyramid, and edges with six ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.27–2.79 Å. In the ninth Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three equivalent PbO7 hexagonal pyramids, edges with three equivalent PbO7 hexagonal pyramids, and edges with six equivalent ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.33–2.70 Å. In the tenth Pb2+ site, Pb2+ is bonded to eight O2- atoms to form distorted PbO8 hexagonal bipyramids that share edges with six PbO8 hexagonal bipyramids and edges with six equivalent ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.25–2.73 Å. In the eleventh Pb2+ site, Pb2+ is bonded to eight O2- atoms to form distorted PbO8 hexagonal bipyramids that share edges with six PbO8 hexagonal bipyramids and edges with six ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.29–2.73 Å. In the twelfth Pb2+ site, Pb2+ is bonded to eight O2- atoms to form distorted PbO8 hexagonal bipyramids that share edges with six PbO8 hexagonal bipyramids and edges with six equivalent ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.28–2.72 Å. In the thirteenth Pb2+ site, Pb2+ is bonded to eight O2- atoms to form distorted PbO8 hexagonal bipyramids that share edges with six PbO8 hexagonal bipyramids and edges with six ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.29–2.73 Å. In the fourteenth Pb2+ site, Pb2+ is bonded to eight O2- atoms to form distorted PbO8 hexagonal bipyramids that share edges with six PbO8 hexagonal bipyramids and edges with six ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.28–2.77 Å. In the fifteenth Pb2+ site, Pb2+ is bonded to eight O2- atoms to form distorted PbO8 hexagonal bipyramids that share edges with six PbO8 hexagonal bipyramids and edges with six equivalent ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.29–2.73 Å. In the sixteenth Pb2+ site, Pb2+ is bonded to eight O2- atoms to form distorted PbO8 hexagonal bipyramids that share edges with three equivalent PbO8 hexagonal bipyramids, edges with three equivalent PbO7 hexagonal pyramids, and edges with six equivalent ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.18–2.73 Å. There are forty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb2+ atoms to form distorted corner-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded to four Pb2+ atoms to form corner-sharing OPb4 tetrahedra. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Re+4.75+ and two equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Re+4.75+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Re+4.75+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Re+4.75+ and two equivalent Pb2+ atoms. In the seventh O2- site, O2- is bonded to four Pb2+ atoms to form corner-sharing OPb4 tetrahedra. In the eighth O2- site, O2- is bonded to four Pb2+ atoms to form corner-sharing OPb4 tetrahedra. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Re+4.75+ and two Pb2+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Re+4.75+ and two Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Re+4.75+ and two equivalent Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Re+4.75+ and two equivalent Pb2+ atoms. In the thirteenth O2- site, O2- is bonded to four Pb2+ atoms to form corner-sharing OPb4 tetrahedra. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Re+4.75+ and two equivalent Pb2+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Re+4.75+ and two Pb2+ atoms. In the sixteenth O2- site, O2- is bonded to four Pb2+ atoms to form corner-sharing OPb4 tetrahedra. In the seventeenth O2- site, O2- is bonded

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re9Mo3Se16 by Materials Project

Mo3Re9Se16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 5-coordinate geometry to three Re and five Se atoms. There are one shorter (2.65 Å) and two longer (2.70 Å) Mo–Re bond lengths. There are a spread of Mo–Se bond distances ranging from 2.56–2.69 Å. In the second Mo site, Mo is bonded in a 9-coordinate geometry to four Re and five Se atoms. There are a spread of Mo–Re bond distances ranging from 2.65–2.70 Å. There are a spread of Mo–Se bond distances ranging from 2.56–2.69 Å. In the third Mo site, Mo is bonded in a 5-coordinate geometry to three Re and five Se atoms. There are one shorter (2.66 Å) and two longer (2.70 Å) Mo–Re bond lengths. There are a spread of Mo–Se bond distances ranging from 2.56–2.68 Å. There are nine inequivalent Re sites. In the first Re site, Re is bonded in a 6-coordinate geometry to one Mo and five Se atoms. There are a spread of Re–Se bond distances ranging from 2.53–2.66 Å. In the second Re site, Re is bonded in a 5-coordinate geometry to two Mo and five Se atoms. There are a spread of Re–Se bond distances ranging from 2.53–2.69 Å. In the third Re site, Re is bonded in a 5-coordinate geometry to one Mo and five Se atoms. There are a spread of Re–Se bond distances ranging from 2.54–2.67 Å. In the fourth Re site, Re is bonded in a 5-coordinate geometry to one Mo and five Se atoms. There are a spread of Re–Se bond distances ranging from 2.54–2.68 Å. In the fifth Re site, Re is bonded in a distorted square pyramidal geometry to five Se atoms. There are a spread of Re–Se bond distances ranging from 2.53–2.70 Å. In the sixth Re site, Re is bonded in a 5-coordinate geometry to one Mo and five Se atoms. There are a spread of Re–Se bond distances ranging from 2.54–2.70 Å. In the seventh Re site, Re is bonded in a 5-coordinate geometry to one Mo and five Se atoms. There are a spread of Re–Se bond distances ranging from 2.54–2.68 Å. In the eighth Re site, Re is bonded in a 5-coordinate geometry to two Mo and five Se atoms. There are a spread of Re–Se bond distances ranging from 2.54–2.66 Å. In the ninth Re site, Re is bonded in a 5-coordinate geometry to one Mo and five Se atoms. There are a spread of Re–Se bond distances ranging from 2.54–2.66 Å. There are sixteen inequivalent Se sites. In the first Se site, Se is bonded in a 1-coordinate geometry to two Mo and one Re atom. In the second Se site, Se is bonded in a 3-coordinate geometry to one Mo and two Re atoms. In the third Se site, Se is bonded in a 3-coordinate geometry to three Re atoms. In the fourth Se site, Se is bonded in a 3-coordinate geometry to three Re atoms. In the fifth Se site, Se is bonded in a 4-coordinate geometry to two Mo and two Re atoms. In the sixth Se site, Se is bonded in a 4-coordinate geometry to one Mo and three Re atoms. In the seventh Se site, Se is bonded in a 4-coordinate geometry to one Mo and three Re atoms. In the eighth Se site, Se is bonded in a 4-coordinate geometry to four Re atoms. In the ninth Se site, Se is bonded in a distorted rectangular see-saw-like geometry to one Mo and three Re atoms. In the tenth Se site, Se is bonded in a distorted rectangular see-saw-like geometry to one Mo and three Re atoms. In the eleventh Se site, Se is bonded in a distorted rectangular see-saw-like geometry to one Mo and three Re atoms. In the twelfth Se site, Se is bonded in a distorted rectangular see-saw-like geometry to one Mo and three Re atoms. In the thirteenth Se site, Se is bonded in a distorted rectangular see-saw-like geometry to two Mo and two Re atoms. In the fourteenth Se site, Se is bonded in a distorted rectangular see-saw-like geometry to one Mo and three Re atoms. In the fifteenth Se site, Se is bonded in a distorted rectangular see-saw-like geometry to one Mo and three Re atoms. In the sixteenth Se site, Se is bonded in a 4-coordinate geometry to four Re atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re3Br7 by Materials Project

Re3Br7 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Re3Br7 clusters. there are six inequivalent Re sites. In the first Re site, Re is bonded in a 3-coordinate geometry to one Re and four Br atoms. The Re–Re bond length is 2.31 Å. There are a spread of Re–Br bond distances ranging from 2.48–3.21 Å. In the second Re site, Re is bonded in a 3-coordinate geometry to three Re and four Br atoms. There are a spread of Re–Re bond distances ranging from 2.31–2.73 Å. There are a spread of Re–Br bond distances ranging from 2.48–2.88 Å. In the third Re site, Re is bonded in a 4-coordinate geometry to three Re and four Br atoms. The Re–Re bond length is 2.65 Å. There are a spread of Re–Br bond distances ranging from 2.49–2.78 Å. In the fourth Re site, Re is bonded in a 3-coordinate geometry to two Re and four Br atoms. There are a spread of Re–Br bond distances ranging from 2.49–3.24 Å. In the fifth Re site, Re is bonded in a distorted see-saw-like geometry to four Br atoms. There are a spread of Re–Br bond distances ranging from 2.44–2.58 Å. In the sixth Re site, Re is bonded in a 3-coordinate geometry to one Re and four Br atoms. There are a spread of Re–Br bond distances ranging from 2.48–3.19 Å. There are fourteen inequivalent Br sites. In the first Br site, Br is bonded in a single-bond geometry to one Re atom. In the second Br site, Br is bonded in a 2-coordinate geometry to two Re atoms. In the third Br site, Br is bonded in a distorted single-bond geometry to three Re atoms. In the fourth Br site, Br is bonded in a single-bond geometry to one Re atom. In the fifth Br site, Br is bonded in a single-bond geometry to one Re atom. In the sixth Br site, Br is bonded in a 2-coordinate geometry to two Re atoms. In the seventh Br site, Br is bonded in a 2-coordinate geometry to two Re atoms. In the eighth Br site, Br is bonded in a 2-coordinate geometry to two Re atoms. In the ninth Br site, Br is bonded in a 2-coordinate geometry to two Re atoms. In the tenth Br site, Br is bonded in a 1-coordinate geometry to three Re atoms. In the eleventh Br site, Br is bonded in a single-bond geometry to one Re atom. In the twelfth Br site, Br is bonded in a single-bond geometry to one Re atom. In the thirteenth Br site, Br is bonded in a single-bond geometry to one Re atom. In the fourteenth Br site, Br is bonded in a 2-coordinate geometry to two Re atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KRe6Se5Cl7O3 by Materials Project

KRe6Se5O3Cl7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to one O2- and six Cl1- atoms. The K–O bond length is 3.14 Å. There are a spread of K–Cl bond distances ranging from 3.22–3.34 Å. There are six inequivalent Re+3.67+ sites. In the first Re+3.67+ site, Re+3.67+ is bonded to three Se2-, one O2-, and one Cl1- atom to form distorted edge-sharing ReSe3ClO square pyramids. There are a spread of Re–Se bond distances ranging from 2.51–2.59 Å. The Re–O bond length is 2.15 Å. The Re–Cl bond length is 2.40 Å. In the second Re+3.67+ site, Re+3.67+ is bonded to two Se2-, two O2-, and one Cl1- atom to form distorted edge-sharing ReSe2ClO2 square pyramids. There are one shorter (2.55 Å) and one longer (2.67 Å) Re–Se bond lengths. There are one shorter (2.15 Å) and one longer (2.21 Å) Re–O bond lengths. The Re–Cl bond length is 2.39 Å. In the third Re+3.67+ site, Re+3.67+ is bonded to three Se2-, one O2-, and one Cl1- atom to form distorted edge-sharing ReSe3ClO square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.55 Å. The Re–O bond length is 2.13 Å. The Re–Cl bond length is 2.40 Å. In the fourth Re+3.67+ site, Re+3.67+ is bonded to two Se2-, one O2-, and two Cl1- atoms to form distorted edge-sharing ReSe2Cl2O square pyramids. There are one shorter (2.50 Å) and one longer (2.51 Å) Re–Se bond lengths. The Re–O bond length is 2.03 Å. There are one shorter (2.39 Å) and one longer (2.57 Å) Re–Cl bond lengths. In the fifth Re+3.67+ site, Re+3.67+ is bonded to three Se2- and two Cl1- atoms to form edge-sharing ReSe3Cl2 square pyramids. There are a spread of Re–Se bond distances ranging from 2.56–2.63 Å. There are one shorter (2.39 Å) and one longer (2.53 Å) Re–Cl bond lengths. In the sixth Re+3.67+ site, Re+3.67+ is bonded to two Se2-, one O2-, and two Cl1- atoms to form distorted edge-sharing ReSe2Cl2O square pyramids. There are one shorter (2.49 Å) and one longer (2.51 Å) Re–Se bond lengths. The Re–O bond length is 1.99 Å. There are one shorter (2.38 Å) and one longer (2.62 Å) Re–Cl bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re+3.67+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re+3.67+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re+3.67+ atoms. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re+3.67+ atoms. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re+3.67+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Re+3.67+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Re+3.67+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ atom. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one K1+ and one Re+3.67+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and one Re+3.67+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one K1+ and one Re+3.67+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one K1+ and one Re+3.67+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one K1+ and one Re+3.67+ atom. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one K1+ and one Re+3.67+ atom. In the seventh Cl1- site, Cl1- is bonded in a 12-coordinate geometry to three Re+3.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re3Mo2 by Materials Project

Mo2Re3 is beta Plutonium-derived structured and crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are five inequivalent Mo sites. In the first Mo site, Mo is bonded in a 5-coordinate geometry to one Mo and seven Re atoms. The Mo–Mo bond length is 3.02 Å. There are a spread of Mo–Re bond distances ranging from 2.64–3.03 Å. In the second Mo site, Mo is bonded in a 5-coordinate geometry to one Mo and seven Re atoms. The Mo–Mo bond length is 3.04 Å. There are a spread of Mo–Re bond distances ranging from 2.64–3.01 Å. In the third Mo site, Mo is bonded to two equivalent Mo and ten Re atoms to form distorted edge-sharing MoRe10Mo2 cuboctahedra. Both Mo–Mo bond lengths are 2.81 Å. There are a spread of Mo–Re bond distances ranging from 2.61–2.88 Å. In the fourth Mo site, Mo is bonded to twelve Re atoms to form edge-sharing MoRe12 cuboctahedra. There are a spread of Mo–Re bond distances ranging from 2.60–2.88 Å. In the fifth Mo site, Mo is bonded in a 2-coordinate geometry to five Mo and nine Re atoms. There are a spread of Mo–Re bond distances ranging from 2.52–3.21 Å. There are seven inequivalent Re sites. In the first Re site, Re is bonded in a 2-coordinate geometry to five Mo and eight Re atoms. There are a spread of Re–Re bond distances ranging from 2.98–3.10 Å. In the second Re site, Re is bonded in a 2-coordinate geometry to six Mo and six Re atoms. There are four shorter (2.99 Å) and two longer (3.22 Å) Re–Re bond lengths. In the third Re site, Re is bonded in a 12-coordinate geometry to six Mo and six Re atoms. There are a spread of Re–Re bond distances ranging from 2.65–2.83 Å. In the fourth Re site, Re is bonded in a 12-coordinate geometry to six Mo and six Re atoms. There are a spread of Re–Re bond distances ranging from 2.66–2.82 Å. In the fifth Re site, Re is bonded in a 11-coordinate geometry to five Mo and nine Re atoms. There are one shorter (2.52 Å) and one longer (2.54 Å) Re–Re bond lengths. In the sixth Re site, Re is bonded in a 2-coordinate geometry to three Mo and four Re atoms. In the seventh Re site, Re is bonded in a 11-coordinate geometry to five Mo and nine Re atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re3S4Br3 by Materials Project

Re3S4Br3 is Copper structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Re3S4Br3 clusters. In one of the Re3S4Br3 clusters, there are three inequivalent Re+3.67+ sites. In the first Re+3.67+ site, Re+3.67+ is bonded to four S2- and one Br1- atom to form edge-sharing ReS4Br square pyramids. There are a spread of Re–S bond distances ranging from 2.40–2.47 Å. The Re–Br bond length is 2.52 Å. In the second Re+3.67+ site, Re+3.67+ is bonded to four S2- and one Br1- atom to form edge-sharing ReS4Br square pyramids. There are a spread of Re–S bond distances ranging from 2.42–2.44 Å. The Re–Br bond length is 2.52 Å. In the third Re+3.67+ site, Re+3.67+ is bonded to four S2- and one Br1- atom to form edge-sharing ReS4Br square pyramids. There are a spread of Re–S bond distances ranging from 2.38–2.43 Å. The Re–Br bond length is 2.49 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Re+3.67+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Re+3.67+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Re+3.67+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Re+3.67+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Re+3.67+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Re+3.67+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Re+3.67+ atom. In one of the Re3S4Br3 clusters, there are three inequivalent Re+3.67+ sites. In the first Re+3.67+ site, Re+3.67+ is bonded to four S2- and one Br1- atom to form edge-sharing ReS4Br square pyramids. There are three shorter (2.40 Å) and one longer (2.41 Å) Re–S bond lengths. The Re–Br bond length is 2.50 Å. In the second Re+3.67+ site, Re+3.67+ is bonded to four S2- and one Br1- atom to form edge-sharing ReS4Br square pyramids. There are a spread of Re–S bond distances ranging from 2.42–2.44 Å. The Re–Br bond length is 2.53 Å. In the third Re+3.67+ site, Re+3.67+ is bonded to four S2- and one Br1- atom to form edge-sharing ReS4Br square pyramids. There are one shorter (2.42 Å) and three longer (2.43 Å) Re–S bond lengths. The Re–Br bond length is 2.51 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Re+3.67+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Re+3.67+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Re+3.67+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Re+3.67+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Re+3.67+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Re+3.67+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Re+3.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re3Se4Br3 by Materials Project

Re3Se4Br3 is Copper structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Re3Se4Br3 clusters. In one of the Re3Se4Br3 clusters, there are three inequivalent Re+3.67+ sites. In the first Re+3.67+ site, Re+3.67+ is bonded to four Se2- and one Br1- atom to form edge-sharing ReSe4Br square pyramids. There are a spread of Re–Se bond distances ranging from 2.52–2.63 Å. The Re–Br bond length is 2.55 Å. In the second Re+3.67+ site, Re+3.67+ is bonded to four Se2- and one Br1- atom to form edge-sharing ReSe4Br square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.57 Å. The Re–Br bond length is 2.54 Å. In the third Re+3.67+ site, Re+3.67+ is bonded to four Se2- and one Br1- atom to form edge-sharing ReSe4Br square pyramids. There are a spread of Re–Se bond distances ranging from 2.49–2.56 Å. The Re–Br bond length is 2.51 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 9-coordinate geometry to three Re+3.67+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re+3.67+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re+3.67+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re+3.67+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Re+3.67+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Re+3.67+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to one Re+3.67+ atom. In one of the Re3Se4Br3 clusters, there are three inequivalent Re+3.67+ sites. In the first Re+3.67+ site, Re+3.67+ is bonded to four Se2- and one Br1- atom to form edge-sharing ReSe4Br square pyramids. There are a spread of Re–Se bond distances ranging from 2.49–2.53 Å. The Re–Br bond length is 2.53 Å. In the second Re+3.67+ site, Re+3.67+ is bonded to four Se2- and one Br1- atom to form edge-sharing ReSe4Br square pyramids. There are a spread of Re–Se bond distances ranging from 2.55–2.59 Å. The Re–Br bond length is 2.55 Å. In the third Re+3.67+ site, Re+3.67+ is bonded to four Se2- and one Br1- atom to form edge-sharing ReSe4Br square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.59 Å. The Re–Br bond length is 2.54 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re+3.67+ atoms. In the second Se2- site, Se2- is bonded in a 10-coordinate geometry to three Re+3.67+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re+3.67+ atoms. In the fourth Se2- site, Se2- is bonded in a 9-coordinate geometry to three Re+3.67+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Re+3.67+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Re+3.67+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Re+3.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThU3Re8 by Materials Project

U3ThRe8 is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent U sites. In the first U site, U is bonded in a 5-coordinate geometry to one U, three equivalent Th, and twelve Re atoms. The U–U bond length is 2.94 Å. There are one shorter (3.23 Å) and two longer (3.52 Å) U–Th bond lengths. There are a spread of U–Re bond distances ranging from 2.94–3.40 Å. In the second U site, U is bonded in a 8-coordinate geometry to one U, one Th, and twelve Re atoms. The U–U bond length is 3.08 Å. The U–Th bond length is 3.19 Å. There are a spread of U–Re bond distances ranging from 3.03–3.35 Å. In the third U site, U is bonded in a 8-coordinate geometry to two U and twelve Re atoms. There are a spread of U–Re bond distances ranging from 3.00–3.33 Å. Th is bonded in a 8-coordinate geometry to four U and twelve Re atoms. There are a spread of Th–Re bond distances ranging from 3.05–3.35 Å. There are six inequivalent Re sites. In the first Re site, Re is bonded to three equivalent U, three equivalent Th, and six Re atoms to form distorted ReTh3U3Re6 cuboctahedra that share corners with twelve ReTh2U4Re6 cuboctahedra, edges with six equivalent ReTh3U3Re6 cuboctahedra, and faces with twenty ReU6Re6 cuboctahedra. There are a spread of Re–Re bond distances ranging from 2.63–2.79 Å. In the second Re site, Re is bonded to six U and six Re atoms to form ReU6Re6 cuboctahedra that share corners with twelve ReTh2U4Re6 cuboctahedra, edges with six equivalent ReU6Re6 cuboctahedra, and faces with twenty ReTh3U3Re6 cuboctahedra. There are a spread of Re–Re bond distances ranging from 2.61–2.70 Å. In the third Re site, Re is bonded to four U, two equivalent Th, and six Re atoms to form ReTh2U4Re6 cuboctahedra that share corners with eighteen ReTh3U3Re6 cuboctahedra, edges with six ReTh2U4Re6 cuboctahedra, and faces with eighteen ReTh3U3Re6 cuboctahedra. There are two shorter (2.56 Å) and two longer (2.73 Å) Re–Re bond lengths. In the fourth Re site, Re is bonded to five U, one Th, and six Re atoms to form ReThU5Re6 cuboctahedra that share corners with eighteen ReTh3U3Re6 cuboctahedra, edges with six ReTh2U4Re6 cuboctahedra, and faces with eighteen ReTh3U3Re6 cuboctahedra. There are two shorter (2.59 Å) and two longer (2.70 Å) Re–Re bond lengths. In the fifth Re site, Re is bonded to four U, two equivalent Th, and six Re atoms to form distorted ReTh2U4Re6 cuboctahedra that share corners with eighteen ReTh3U3Re6 cuboctahedra, edges with six ReThU5Re6 cuboctahedra, and faces with eighteen ReTh3U3Re6 cuboctahedra. There are one shorter (2.89 Å) and one longer (2.99 Å) Re–Re bond lengths. In the sixth Re site, Re is bonded to five U, one Th, and six Re atoms to form distorted ReThU5Re6 cuboctahedra that share corners with eighteen ReTh3U3Re6 cuboctahedra, edges with six ReTh2U4Re6 cuboctahedra, and faces with eighteen ReTh3U3Re6 cuboctahedra. There are one shorter (2.89 Å) and one longer (2.99 Å) Re–Re bond lengths.

36 MATERIALS SCIENCE↗