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Materials Data on BaRe2H2O9 by Materials Project

BaRe2H2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.25 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.20 Å. There are four inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.75–1.77 Å. In the second Re7+ site, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.74–1.77 Å. In the third Re7+ site, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.75 Å) and one longer (1.76 Å) Re–O bond length. In the fourth Re7+ site, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.75 Å) and one longer (1.76 Å) Re–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Re7+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Re7+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one Re7+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Re7+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Re7+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one Re7+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Re7+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Re7+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Re7+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Re7+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Re7+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Re7+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Re7+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Re7+ atom. In the seventeenth O2- site, O2- is bonded in a water-like geometry to two Ba2+ and two H1+ atoms. In the eighteenth O2- site, O2- is bonded in a water-like geometry to two Ba2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReH(CO)4 by Materials Project

ReH(CO)4 is Copper structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four ReH(CO)4 clusters. there are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded to four C and two H1+ atoms to form corner-sharing ReH2C4 octahedra. The corner-sharing octahedra tilt angles range from 34–40°. There are a spread of Re–C bond distances ranging from 1.93–2.02 Å. There is one shorter (1.82 Å) and one longer (1.84 Å) Re–H bond length. In the second Re7+ site, Re7+ is bonded to four C and two H1+ atoms to form corner-sharing ReH2C4 octahedra. The corner-sharing octahedra tilt angles range from 34–40°. There are a spread of Re–C bond distances ranging from 1.94–2.01 Å. There is one shorter (1.83 Å) and one longer (1.84 Å) Re–H bond length. There are eight inequivalent C sites. In the first C site, C is bonded in a linear geometry to one Re7+ and one O2- atom. The C–O bond length is 1.17 Å. In the second C site, C is bonded in a linear geometry to one Re7+ and one O2- atom. The C–O bond length is 1.17 Å. In the third C site, C is bonded in a distorted linear geometry to one Re7+ and one O2- atom. The C–O bond length is 1.15 Å. In the fourth C site, C is bonded in a linear geometry to one Re7+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C site, C is bonded in a distorted linear geometry to one Re7+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C site, C is bonded in a linear geometry to one Re7+ and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C site, C is bonded in a linear geometry to one Re7+ and one O2- atom. The C–O bond length is 1.17 Å. In the eighth C site, C is bonded in a distorted linear geometry to one Re7+ and one O2- atom. The C–O bond length is 1.15 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a bent 150 degrees geometry to two Re7+ atoms. In the second H1+ site, H1+ is bonded in a bent 150 degrees geometry to two Re7+ atoms. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KRe4O8F13 by Materials Project

KRe2O4F7(ReO2F3)2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of two ReO2F3 ribbons oriented in the (0, 1, 0) direction and two KRe2O4F7 sheets oriented in the (1, 0, 0) direction. In each ReO2F3 ribbon, Re7+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing ReO2F4 octahedra. The corner-sharing octahedral tilt angles are 24°. Both Re–O bond lengths are 1.71 Å. There are a spread of Re–F bond distances ranging from 1.87–2.17 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Re7+ atoms. In each KRe2O4F7 sheet, K1+ is bonded in a 10-coordinate geometry to two equivalent O2- and eight F1- atoms. Both K–O bond lengths are 3.04 Å. There are a spread of K–F bond distances ranging from 2.80–3.27 Å. Re7+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing ReO2F4 octahedra. The corner-sharing octahedral tilt angles are 33°. There is one shorter (1.71 Å) and one longer (1.72 Å) Re–O bond length. There are a spread of Re–F bond distances ranging from 1.89–2.22 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one K1+ and one Re7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent Re7+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one Re7+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Re7+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one Re7+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2ReC2 by Materials Project

Gd2ReC2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a distorted rectangular see-saw-like geometry to four C atoms. There are a spread of Gd–C bond distances ranging from 2.55–2.73 Å. In the second Gd site, Gd is bonded to five C atoms to form a mixture of corner and edge-sharing GdC5 square pyramids. There are a spread of Gd–C bond distances ranging from 2.53–2.61 Å. Re is bonded in a distorted trigonal planar geometry to three C atoms. There are a spread of Re–C bond distances ranging from 1.93–2.04 Å. There are two inequivalent C sites. In the first C site, C is bonded to four Gd and two equivalent Re atoms to form a mixture of corner and edge-sharing CGd4Re2 octahedra. The corner-sharing octahedra tilt angles range from 12–40°. In the second C site, C is bonded to five Gd and one Re atom to form a mixture of corner and edge-sharing CGd5Re octahedra. The corner-sharing octahedra tilt angles range from 3–40°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3Re by Materials Project

ReFe3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Re is bonded to twelve Fe atoms to form ReFe12 cuboctahedra that share corners with six equivalent ReFe12 cuboctahedra, corners with twelve equivalent FeFe8Re4 cuboctahedra, edges with eighteen FeFe8Re4 cuboctahedra, faces with eight equivalent ReFe12 cuboctahedra, and faces with twelve FeFe8Re4 cuboctahedra. There are six shorter (2.53 Å) and six longer (2.55 Å) Re–Fe bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to four equivalent Re and eight Fe atoms to form FeFe8Re4 cuboctahedra that share corners with four equivalent ReFe12 cuboctahedra, corners with fourteen FeFe8Re4 cuboctahedra, edges with six equivalent ReFe12 cuboctahedra, edges with twelve FeFe8Re4 cuboctahedra, faces with four equivalent ReFe12 cuboctahedra, and faces with sixteen FeFe8Re4 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.48–2.61 Å. In the second Fe site, Fe is bonded to four equivalent Re and eight equivalent Fe atoms to form FeFe8Re4 cuboctahedra that share corners with four equivalent ReFe12 cuboctahedra, corners with fourteen FeFe8Re4 cuboctahedra, edges with six equivalent ReFe12 cuboctahedra, edges with twelve equivalent FeFe8Re4 cuboctahedra, faces with four equivalent ReFe12 cuboctahedra, and faces with sixteen FeFe8Re4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2ReC2 by Materials Project

Tb2ReC2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to five C atoms to form a mixture of edge and corner-sharing TbC5 square pyramids. There are a spread of Tb–C bond distances ranging from 2.51–2.59 Å. In the second Tb site, Tb is bonded in a distorted rectangular see-saw-like geometry to four C atoms. There are a spread of Tb–C bond distances ranging from 2.54–2.71 Å. Re is bonded in a distorted trigonal planar geometry to three C atoms. There are a spread of Re–C bond distances ranging from 1.93–2.04 Å. There are two inequivalent C sites. In the first C site, C is bonded to five Tb and one Re atom to form a mixture of edge and corner-sharing CTb5Re octahedra. The corner-sharing octahedra tilt angles range from 3–39°. In the second C site, C is bonded to four Tb and two equivalent Re atoms to form a mixture of edge and corner-sharing CTb4Re2 octahedra. The corner-sharing octahedra tilt angles range from 12–39°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RePb3 by Materials Project

RePb3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Re is bonded in a body-centered cubic geometry to fourteen Pb atoms. There are eight shorter (3.19 Å) and six longer (3.68 Å) Re–Pb bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a distorted body-centered cubic geometry to four equivalent Re and four equivalent Pb atoms. All Pb–Pb bond lengths are 3.19 Å. In the second Pb site, Pb is bonded in a distorted body-centered cubic geometry to six equivalent Re and eight equivalent Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2ReC2 by Materials Project

Ce2ReC2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a rectangular see-saw-like geometry to four C atoms. There are a spread of Ce–C bond distances ranging from 2.61–2.64 Å. In the second Ce site, Ce is bonded to five C atoms to form a mixture of distorted corner and edge-sharing CeC5 square pyramids. There are a spread of Ce–C bond distances ranging from 2.57–2.68 Å. Re is bonded in a distorted trigonal planar geometry to three C atoms. There are a spread of Re–C bond distances ranging from 1.97–2.02 Å. There are two inequivalent C sites. In the first C site, C is bonded to five Ce and one Re atom to form a mixture of corner and edge-sharing CCe5Re octahedra. The corner-sharing octahedra tilt angles range from 6–40°. In the second C site, C is bonded to four Ce and two equivalent Re atoms to form a mixture of corner and edge-sharing CCe4Re2 octahedra. The corner-sharing octahedra tilt angles range from 9–40°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re2O7 by Materials Project

Re2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and corners with five OO5 square pyramids. The corner-sharing octahedra tilt angles range from 25–52°. There are a spread of Re–O bond distances ranging from 1.82–2.03 Å. In the second Re7+ site, Re7+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and corners with five OO5 square pyramids. The corner-sharing octahedra tilt angles range from 25–52°. There are a spread of Re–O bond distances ranging from 1.83–2.03 Å. In the third Re7+ site, Re7+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and corners with five OO5 square pyramids. The corner-sharing octahedra tilt angles range from 25–52°. There are a spread of Re–O bond distances ranging from 1.83–2.02 Å. In the fourth Re7+ site, Re7+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and corners with five OO5 square pyramids. The corner-sharing octahedra tilt angles range from 25–52°. There are a spread of Re–O bond distances ranging from 1.83–2.03 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to five O2- atoms to form OO5 square pyramids that share corners with ten ReO6 octahedra. The corner-sharing octahedra tilt angles range from 64–75°. There are a spread of O–O bond distances ranging from 3.13–3.22 Å. In the second O2- site, O2- is bonded to five O2- atoms to form distorted OO5 square pyramids that share corners with ten ReO6 octahedra. The corner-sharing octahedra tilt angles range from 64–75°. There are a spread of O–O bond distances ranging from 3.15–3.23 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Re7+ and one O2- atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Re7+ and one O2- atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re7+ and one O2- atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re7+ and one O2- atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Re7+ and one O2- atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re7+ and one O2- atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re7+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re7+ and one O2- atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Re7+ and one O2- atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re7+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re7+ and one O2- atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re7+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re2O7 by Materials Project

Re2O7 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of two Re2O7 sheets oriented in the (0, 0, 1) direction. there are four inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded to six O2- atoms to form distorted ReO6 octahedra that share corners with two equivalent ReO6 octahedra and corners with two ReO4 tetrahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Re–O bond distances ranging from 1.72–2.19 Å. In the second Re7+ site, Re7+ is bonded to four O2- atoms to form corner-sharing ReO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–33°. There are a spread of Re–O bond distances ranging from 1.72–1.80 Å. In the third Re7+ site, Re7+ is bonded to four O2- atoms to form corner-sharing ReO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–33°. There are a spread of Re–O bond distances ranging from 1.72–1.81 Å. In the fourth Re7+ site, Re7+ is bonded to six O2- atoms to form distorted ReO6 octahedra that share corners with two equivalent ReO6 octahedra and corners with two ReO4 tetrahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Re–O bond distances ranging from 1.72–2.16 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Re7+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re7+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Re7+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re7+ atoms. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re7+ atoms. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re7+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReGe2 by Materials Project

ReGe2 is Magnesium tetraboride-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Re is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Re–Ge bond distances ranging from 2.58–2.66 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to three equivalent Re and three equivalent Ge atoms. There are one shorter (2.49 Å) and two longer (2.73 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 5-coordinate geometry to five equivalent Re atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl5Re6S8Cl7 by Materials Project

Re6Tl5S8Cl7 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to four S2- and one Cl1- atom to form edge-sharing ReS4Cl square pyramids. There are two shorter (2.43 Å) and two longer (2.44 Å) Re–S bond lengths. The Re–Cl bond length is 2.46 Å. In the second Re3+ site, Re3+ is bonded to four S2- and one Cl1- atom to form edge-sharing ReS4Cl square pyramids. There are two shorter (2.43 Å) and two longer (2.44 Å) Re–S bond lengths. The Re–Cl bond length is 2.46 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to four S2- and five Cl1- atoms. There are a spread of Tl–S bond distances ranging from 3.40–3.65 Å. There are a spread of Tl–Cl bond distances ranging from 2.96–3.67 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to three equivalent S2- and three equivalent Cl1- atoms. All Tl–S bond lengths are 3.43 Å. All Tl–Cl bond lengths are 3.15 Å. In the third Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to three equivalent S2- and three equivalent Cl1- atoms. All Tl–S bond lengths are 3.39 Å. All Tl–Cl bond lengths are 3.22 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Re3+ and three equivalent Tl1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Re3+ and three equivalent Tl1+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Re3+ and two Tl1+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Re3+ and two Tl1+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Re3+ and three Tl1+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Re3+ and three Tl1+ atoms. In the third Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs5Re6S8Cl7 by Materials Project

Cs5Re6S8Cl7 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to four S2- and five Cl1- atoms. There are a spread of Cs–S bond distances ranging from 3.66–3.84 Å. There are a spread of Cs–Cl bond distances ranging from 3.31–3.91 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to six S2- and four Cl1- atoms. There are three shorter (3.63 Å) and three longer (4.01 Å) Cs–S bond lengths. There are one shorter (3.67 Å) and three longer (3.73 Å) Cs–Cl bond lengths. In the third Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to six S2- and three equivalent Cl1- atoms. There are three shorter (3.66 Å) and three longer (4.00 Å) Cs–S bond lengths. All Cs–Cl bond lengths are 3.66 Å. There are two inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to four S2- and one Cl1- atom to form edge-sharing ReS4Cl square pyramids. There are one shorter (2.42 Å) and three longer (2.43 Å) Re–S bond lengths. The Re–Cl bond length is 2.45 Å. In the second Re3+ site, Re3+ is bonded to four S2- and one Cl1- atom to form edge-sharing ReS4Cl square pyramids. There are one shorter (2.42 Å) and three longer (2.43 Å) Re–S bond lengths. The Re–Cl bond length is 2.44 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Cs1+ and three Re3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Cs1+ and three Re3+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Cs1+ and three equivalent Re3+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Cs1+ and three equivalent Re3+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cs1+ and one Re3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cs1+ and one Re3+ atom. In the third Cl1- site, Cl1- is bonded in a tetrahedral geometry to four Cs1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on ReAg3 by Materials Project

ReAg3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Re is bonded in a distorted body-centered cubic geometry to fourteen Ag atoms. There are eight shorter (2.82 Å) and six longer (3.26 Å) Re–Ag bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a distorted body-centered cubic geometry to four equivalent Re and four equivalent Ag atoms. All Ag–Ag bond lengths are 2.82 Å. In the second Ag site, Ag is bonded in a distorted body-centered cubic geometry to six equivalent Re and eight equivalent Ag atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re4(As2S)3 by Materials Project

Re4As6S3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Re4+ sites. In the first Re4+ site, Re4+ is bonded in a 6-coordinate geometry to three equivalent As+1.67- and three equivalent S2- atoms. All Re–As bond lengths are 2.66 Å. All Re–S bond lengths are 2.35 Å. In the second Re4+ site, Re4+ is bonded in a 6-coordinate geometry to four As+1.67- and two equivalent S2- atoms. There are a spread of Re–As bond distances ranging from 2.49–2.66 Å. Both Re–S bond lengths are 2.33 Å. There are four inequivalent As+1.67- sites. In the first As+1.67- site, As+1.67- is bonded in a tetrahedral geometry to four As+1.67- atoms. There are one shorter (2.48 Å) and three longer (2.50 Å) As–As bond lengths. In the second As+1.67- site, As+1.67- is bonded to three equivalent Re4+ and one As+1.67- atom to form a mixture of distorted corner and edge-sharing AsRe3As tetrahedra. In the third As+1.67- site, As+1.67- is bonded to three Re4+ and one As+1.67- atom to form a mixture of distorted corner and edge-sharing AsRe3As tetrahedra. In the fourth As+1.67- site, As+1.67- is bonded in a 3-coordinate geometry to three equivalent Re4+ atoms. S2- is bonded in a 3-coordinate geometry to three Re4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2ReC2 by Materials Project

Tm2ReC2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to five C atoms to form a mixture of corner and edge-sharing TmC5 square pyramids. There are a spread of Tm–C bond distances ranging from 2.46–2.55 Å. In the second Tm site, Tm is bonded in a distorted rectangular see-saw-like geometry to four C atoms. There are a spread of Tm–C bond distances ranging from 2.50–2.59 Å. Re is bonded in a distorted trigonal planar geometry to three C atoms. There are a spread of Re–C bond distances ranging from 1.93–2.02 Å. There are two inequivalent C sites. In the first C site, C is bonded to four Tm and two equivalent Re atoms to form a mixture of corner and edge-sharing CTm4Re2 octahedra. The corner-sharing octahedra tilt angles range from 10–39°. In the second C site, C is bonded to five Tm and one Re atom to form a mixture of corner and edge-sharing CTm5Re octahedra. The corner-sharing octahedra tilt angles range from 3–39°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr(ReO3)2 by Materials Project

Cr(ReO3)2 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with eight equivalent ReO6 octahedra and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 41–51°. There is two shorter (1.89 Å) and four longer (2.00 Å) Cr–O bond length. Re+4.50+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with four equivalent CrO6 octahedra, corners with four equivalent ReO6 octahedra, an edgeedge with one CrO6 octahedra, and an edgeedge with one ReO6 octahedra. The corner-sharing octahedra tilt angles range from 41–51°. There are a spread of Re–O bond distances ranging from 1.97–2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cr3+ and two equivalent Re+4.50+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Cr3+ and two equivalent Re+4.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm5Re2C7 by Materials Project

Tm5Re2C7 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six C+3.14- atoms to form TmC6 octahedra that share corners with four equivalent ReC4 tetrahedra, edges with two equivalent TmC6 octahedra, edges with eight equivalent TmC5 square pyramids, and edges with two equivalent ReC4 tetrahedra. There are four shorter (2.46 Å) and two longer (2.62 Å) Tm–C bond lengths. In the second Tm3+ site, Tm3+ is bonded to five C+3.14- atoms to form distorted TmC5 square pyramids that share corners with five equivalent TmC5 square pyramids, corners with two equivalent ReC4 tetrahedra, edges with two equivalent TmC6 octahedra, edges with four equivalent TmC5 square pyramids, and edges with two equivalent ReC4 tetrahedra. There are a spread of Tm–C bond distances ranging from 2.34–2.53 Å. Re+3.50+ is bonded to four C+3.14- atoms to form distorted ReC4 tetrahedra that share corners with two equivalent TmC6 octahedra, corners with four equivalent TmC5 square pyramids, corners with four equivalent ReC4 tetrahedra, an edgeedge with one TmC6 octahedra, and edges with four equivalent TmC5 square pyramids. The corner-sharing octahedral tilt angles are 9°. There are two shorter (2.05 Å) and two longer (2.13 Å) Re–C bond lengths. There are four inequivalent C+3.14- sites. In the first C+3.14- site, C+3.14- is bonded to four Tm3+ and two equivalent Re+3.50+ atoms to form CTm4Re2 octahedra that share corners with two equivalent CTm4Re2 octahedra and edges with eleven CTm5C octahedra. The corner-sharing octahedral tilt angles are 0°. In the second C+3.14- site, C+3.14- is bonded in a linear geometry to two equivalent C+3.14- atoms. Both C–C bond lengths are 1.36 Å. In the third C+3.14- site, C+3.14- is bonded to five Tm3+ and one C+3.14- atom to form a mixture of edge and corner-sharing CTm5C octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth C+3.14- site, C+3.14- is bonded to four equivalent Tm3+ and two equivalent Re+3.50+ atoms to form a mixture of edge and corner-sharing CTm4Re2 octahedra. The corner-sharing octahedra tilt angles range from 3–29°.

36 MATERIALS SCIENCE↗