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DOE OSTI2020

Materials Data on Cs4Re6S13 by Materials Project

Cs4Re6S13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to one Cs1+ and eleven S2- atoms. The Cs–Cs bond length is 3.91 Å. There are a spread of Cs–S bond distances ranging from 3.36–4.17 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to one Cs1+ and six S2- atoms. There are a spread of Cs–S bond distances ranging from 3.34–3.73 Å. There are three inequivalent Re+3.67+ sites. In the first Re+3.67+ site, Re+3.67+ is bonded to five S2- atoms to form edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.56 Å. In the second Re+3.67+ site, Re+3.67+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.40–2.47 Å. In the third Re+3.67+ site, Re+3.67+ 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 seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three Cs1+ and one Re+3.67+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Re+3.67+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three Cs1+, one Re+3.67+, and one S2- atom. The S–S bond length is 2.16 Å. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Cs1+ and three Re+3.67+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to three Cs1+ and three Re+3.67+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Re+3.67+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re+3.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Re2H3(C4O9)2 by Materials Project

K4Re2H3(C4O9)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to one H1+ and nine O2- atoms. The K–H bond length is 3.09 Å. There are a spread of K–O bond distances ranging from 2.84–3.25 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.63–3.22 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to two H1+ and six O2- atoms. There are one shorter (2.87 Å) and one longer (3.02 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.75–3.18 Å. In the fourth K1+ site, K1+ is bonded in a 9-coordinate geometry to two H1+ and seven O2- atoms. There are one shorter (2.90 Å) and one longer (3.05 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.66–3.34 Å. There are two inequivalent Re+3.50+ sites. In the first Re+3.50+ site, Re+3.50+ is bonded to six O2- atoms to form edge-sharing ReO6 octahedra. There are a spread of Re–O bond distances ranging from 1.95–2.15 Å. In the second Re+3.50+ site, Re+3.50+ is bonded to six O2- atoms to form edge-sharing ReO6 octahedra. There are a spread of Re–O bond distances ranging from 1.95–2.14 Å. There are eight inequivalent C+2.75+ sites. In the first C+2.75+ site, C+2.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.32 Å) C–O bond length. In the second C+2.75+ site, C+2.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.31 Å) C–O bond length. In the third C+2.75+ site, C+2.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.31 Å) C–O bond length. In the fourth C+2.75+ site, C+2.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.30 Å) C–O bond length. In the fifth C+2.75+ site, C+2.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.31 Å) C–O bond length. In the sixth C+2.75+ site, C+2.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.31 Å) C–O bond length. In the seventh C+2.75+ site, C+2.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.31 Å) C–O bond length. In the eighth C+2.75+ site, C+2.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.31 Å) C–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a water-like geometry to two K1+ atoms. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two K1+ atoms. In the third H1+ site, H1+ is bonded in a 1-coordinate geometry to one K1+ atom. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+2.75+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Re+3.50+, and one C+2.75+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one C+2.75+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two Re+3.50+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Re+3.50+ and one C+2.75+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Re+3.50+, and one C+2.75+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Re+3.50+, and one C+2.75+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Re+3.50+, and one C+2.75+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to two K1+ and one C+2.75+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two Re+3.50+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Re+3.50+, and one C+2.75+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Re+3.50+, and one C+2.75+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C+2.75+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one C+2.75+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one Re+3.50+, and one C+2.75+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C+2.75+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+2.75+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one C+2.75+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2Re by Materials Project

Zr2Re is Frank-Kasper $\mu$ Phase-like structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 9-coordinate geometry to three Zr and six Re atoms. There are two shorter (2.83 Å) and one longer (2.93 Å) Zr–Zr bond lengths. There are two shorter (3.20 Å) and four longer (3.23 Å) Zr–Re bond lengths. In the second Zr site, Zr is bonded in a 6-coordinate geometry to two Zr and four equivalent Re atoms. The Zr–Zr bond length is 2.75 Å. There are a spread of Zr–Re bond distances ranging from 2.99–3.12 Å. In the third Zr site, Zr is bonded in a 5-coordinate geometry to two equivalent Zr and five Re atoms. There are one shorter (2.83 Å) and one longer (2.85 Å) Zr–Zr bond lengths. There are a spread of Zr–Re bond distances ranging from 2.99–3.01 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded to eight Zr and four equivalent Re atoms to form ReZr8Re4 cuboctahedra that share corners with sixteen equivalent ReZr10Re2 cuboctahedra, edges with two equivalent ReZr8Re4 cuboctahedra, and faces with four equivalent ReZr10Re2 cuboctahedra. All Re–Re bond lengths are 2.64 Å. In the second Re site, Re is bonded to ten Zr and two Re atoms to form ReZr10Re2 cuboctahedra that share corners with eleven ReZr8Re4 cuboctahedra, edges with three equivalent ReZr10Re2 cuboctahedra, and faces with seven ReZr8Re4 cuboctahedra. The Re–Re bond length is 2.59 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on URe2 by Materials Project

URe2 is Hexagonal Laves structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. U is bonded in a 10-coordinate geometry to one U and twelve Re atoms. The U–U bond length is 2.66 Å. There are a spread of U–Re bond distances ranging from 3.06–3.28 Å. There are three inequivalent Re sites. In the first Re site, Re is bonded to six equivalent U and six Re atoms to form a mixture of edge, face, and corner-sharing ReU6Re6 cuboctahedra. There are two shorter (2.63 Å) and four longer (2.64 Å) Re–Re bond lengths. In the second Re site, Re is bonded to six equivalent U and six Re atoms to form a mixture of edge, face, and corner-sharing ReU6Re6 cuboctahedra. There are a spread of Re–Re bond distances ranging from 2.67–2.85 Å. In the third Re site, Re is bonded to six equivalent U and six Re atoms to form a mixture of edge, face, and corner-sharing ReU6Re6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(Re2Si)2 by Materials Project

Ce(Re2Si)2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to eight Re and eight equivalent Si atoms. There are four shorter (3.31 Å) and four longer (3.43 Å) Ce–Re bond lengths. All Ce–Si bond lengths are 3.16 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in a 12-coordinate geometry to two equivalent Ce, eight Re, and two equivalent Si atoms. There are a spread of Re–Re bond distances ranging from 2.64–2.91 Å. Both Re–Si bond lengths are 2.50 Å. In the second Re site, Re is bonded to two equivalent Ce, eight Re, and two equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing ReCe2Re8Si2 cuboctahedra. Both Re–Re bond lengths are 2.59 Å. Both Re–Si bond lengths are 2.54 Å. Si is bonded in a 9-coordinate geometry to four equivalent Ce, four Re, and one Si atom. The Si–Si bond length is 2.44 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re5(NiAs6)2 by Materials Project

Ni2Re5As12 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Re+3.20+ sites. In the first Re+3.20+ site, Re+3.20+ is bonded to six As+1.67- atoms to form ReAs6 octahedra that share corners with two equivalent ReAs6 octahedra, corners with five equivalent NiAs6 octahedra, a cornercorner with one AsRe3As tetrahedra, and edges with four ReAs6 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of Re–As bond distances ranging from 2.50–2.57 Å. In the second Re+3.20+ site, Re+3.20+ is bonded to six As+1.67- atoms to form ReAs6 octahedra that share corners with two equivalent ReAs6 octahedra, corners with four equivalent NiAs6 octahedra, a cornercorner with one AsReNi2As tetrahedra, edges with four ReAs6 octahedra, and a faceface with one NiAs6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Re–As bond distances ranging from 2.48–2.58 Å. In the third Re+3.20+ site, Re+3.20+ is bonded to six As+1.67- atoms to form ReAs6 octahedra that share corners with eight ReAs6 octahedra, corners with four equivalent AsReNi2As tetrahedra, and edges with two equivalent ReAs6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are two shorter (2.47 Å) and four longer (2.53 Å) Re–As bond lengths. Ni2+ is bonded to six As+1.67- atoms to form NiAs6 octahedra that share corners with nine ReAs6 octahedra, corners with two equivalent AsRe3As tetrahedra, edges with two equivalent NiAs6 octahedra, and a faceface with one ReAs6 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of Ni–As bond distances ranging from 2.33–2.48 Å. There are six inequivalent As+1.67- sites. In the first As+1.67- site, As+1.67- is bonded to one Re+3.20+, two equivalent Ni2+, and one As+1.67- atom to form distorted AsReNi2As tetrahedra that share corners with three ReAs6 octahedra and corners with two equivalent AsReNi2As tetrahedra. The corner-sharing octahedral tilt angles are 72°. The As–As bond length is 2.60 Å. In the second As+1.67- site, As+1.67- is bonded to three Re+3.20+ and one As+1.67- atom to form distorted AsRe3As tetrahedra that share a cornercorner with one ReAs6 octahedra, corners with two equivalent NiAs6 octahedra, corners with four equivalent AsRe3As tetrahedra, and an edgeedge with one AsRe3As tetrahedra. The corner-sharing octahedra tilt angles range from 69–75°. In the third As+1.67- site, As+1.67- is bonded in a 5-coordinate geometry to two equivalent Re+3.20+, two equivalent Ni2+, and one As+1.67- atom. The As–As bond length is 2.57 Å. In the fourth As+1.67- site, As+1.67- is bonded in a 4-coordinate geometry to three Re+3.20+ and one Ni2+ atom. In the fifth As+1.67- site, As+1.67- is bonded in a 4-coordinate geometry to three Re+3.20+ and one As+1.67- atom. In the sixth As+1.67- site, As+1.67- is bonded in a 5-coordinate geometry to three Re+3.20+, one Ni2+, and one As+1.67- atom. The As–As bond length is 2.60 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Re2O9 by Materials Project

La3Re2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.87 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.73 Å. In the third La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.75 Å. There are two inequivalent Re+4.50+ sites. In the first Re+4.50+ site, Re+4.50+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.93–1.96 Å. In the second Re+4.50+ site, Re+4.50+ is bonded to six O2- atoms to form edge-sharing ReO6 octahedra. There are a spread of Re–O bond distances ranging from 1.93–2.04 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Re+4.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Re+4.50+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent La3+ and one Re+4.50+ atom. In the fourth O2- site, O2- is bonded to three La3+ and one Re+4.50+ atom to form distorted corner-sharing OLa3Re tetrahedra. In the fifth O2- site, O2- is bonded to three La3+ and one Re+4.50+ atom to form distorted corner-sharing OLa3Re tetrahedra. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Re+4.50+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Re+4.50+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Re+4.50+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Re+4.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2(ReSe2)3 by Materials Project

Rb2(ReSe2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.43–3.74 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.38–3.71 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.32–3.99 Å. There are three inequivalent Re+3.33+ sites. In the first Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form edge-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.65 Å. In the second Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.52–2.68 Å. In the third Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.52–2.68 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one Rb1+ and three Re+3.33+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Re+3.33+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two Rb1+ and three Re+3.33+ atoms. In the fourth Se2- site, Se2- is bonded in a 7-coordinate geometry to four Rb1+ and three Re+3.33+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Rb1+, one Re+3.33+, and one Se2- atom. The Se–Se bond length is 2.49 Å. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Rb1+ and two Re+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2(ReSe2)3 by Materials Project

K2(ReSe2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.30–3.65 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.31–3.62 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.21–3.73 Å. There are three inequivalent Re+3.33+ sites. In the first Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form edge-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.62 Å. In the second Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.52–2.67 Å. In the third Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.52–2.67 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one K1+ and three Re+3.33+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Re+3.33+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two K1+ and three Re+3.33+ atoms. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to three K1+ and three Re+3.33+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+, one Re+3.33+, and one Se2- atom. The Se–Se bond length is 2.47 Å. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+ and two Re+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2(ReS2)3 by Materials Project

K2(ReS2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.15–3.53 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.16–3.48 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.09–3.61 Å. There are three inequivalent Re+3.33+ sites. In the first Re+3.33+ site, Re+3.33+ is bonded to five S2- atoms to form edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.49 Å. In the second Re+3.33+ site, Re+3.33+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.40–2.50 Å. In the third Re+3.33+ site, Re+3.33+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.40–2.51 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three Re+3.33+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Re+3.33+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two K1+ and three Re+3.33+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three K1+ and three Re+3.33+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one Re+3.33+, and one S2- atom. The S–S bond length is 2.14 Å. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to three K1+ and two Re+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2(ReS2)3 by Materials Project

Na2(ReS2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.79–3.33 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Na–S bond distances ranging from 2.94–3.33 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.90–3.41 Å. There are three inequivalent Re+3.33+ sites. In the first Re+3.33+ site, Re+3.33+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.52 Å. In the second Re+3.33+ site, Re+3.33+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.49 Å. In the third Re+3.33+ site, Re+3.33+ is bonded to five S2- atoms to form edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.44 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Na1+ and three Re+3.33+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three Na1+ and three Re+3.33+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two Na1+ and three Re+3.33+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Re+3.33+ atoms. In the fifth S2- site, S2- is bonded to three Na1+ and two Re+3.33+ atoms to form distorted edge-sharing SNa3Re2 trigonal bipyramids. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to two Na1+, one Re+3.33+, and one S2- atom. The S–S bond length is 2.11 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3Re2O9 by Materials Project

Sm3Re2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.65 Å. In the second Sm3+ site, Sm3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.87 Å. In the third Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.72 Å. There are two inequivalent Re+4.50+ sites. In the first Re+4.50+ site, Re+4.50+ is bonded to six O2- atoms to form edge-sharing ReO6 octahedra. There are a spread of Re–O bond distances ranging from 1.89–2.06 Å. In the second Re+4.50+ site, Re+4.50+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.92–1.95 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sm3+ and one Re+4.50+ atom to form a mixture of distorted edge and corner-sharing OSm3Re tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one Re+4.50+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Sm3+ and one Re+4.50+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sm3+ and one Re+4.50+ atom. In the fifth O2- site, O2- is bonded to three Sm3+ and one Re+4.50+ atom to form a mixture of distorted edge and corner-sharing OSm3Re tetrahedra. In the sixth O2- site, O2- is bonded to three Sm3+ and one Re+4.50+ atom to form a mixture of distorted edge and corner-sharing OSm3Re tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Sm3+ and two equivalent Re+4.50+ atoms. In the eighth O2- site, O2- is bonded to three Sm3+ and one Re+4.50+ atom to form a mixture of distorted edge and corner-sharing OSm3Re tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one Re+4.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2(ReS2)3 by Materials Project

Rb2(ReS2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.29–3.58 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.19–3.84 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.23–3.59 Å. There are three inequivalent Re+3.33+ sites. In the first Re+3.33+ site, Re+3.33+ is bonded to five S2- atoms to form edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.52 Å. In the second Re+3.33+ site, Re+3.33+ 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 2.40–2.50 Å. In the third Re+3.33+ site, Re+3.33+ 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 2.39–2.51 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+ and three Re+3.33+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two Rb1+ and three Re+3.33+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Re+3.33+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Rb1+ and two Re+3.33+ atoms. In the fifth S2- site, S2- is bonded in a 7-coordinate geometry to four Rb1+ and three Re+3.33+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to three Rb1+, one Re+3.33+, and one S2- atom. The S–S bond length is 2.15 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2(ReSe2)3 by Materials Project

Tl2(ReSe2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Re+3.33+ sites. In the first Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.67 Å. In the second Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.68 Å. In the third Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form edge-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.62 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.16–3.53 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.27–3.52 Å. In the third Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.18–3.92 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re+3.33+ and one Tl1+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re+3.33+ and two equivalent Tl1+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re+3.33+ and two Tl1+ atoms. In the fourth Se2- site, Se2- is bonded in a 8-coordinate geometry to three Re+3.33+ and four Tl1+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to two Re+3.33+ and three Tl1+ atoms. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Re+3.33+, three Tl1+, and one Se2- atom. The Se–Se bond length is 2.45 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(Re2Si)2 by Materials Project

Pr(Re2Si)2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to eight Re and eight equivalent Si atoms. There are four shorter (3.37 Å) and four longer (3.47 Å) Pr–Re bond lengths. All Pr–Si bond lengths are 3.20 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in a 12-coordinate geometry to two equivalent Pr, eight Re, and two equivalent Si atoms. There are a spread of Re–Re bond distances ranging from 2.62–2.94 Å. Both Re–Si bond lengths are 2.52 Å. In the second Re site, Re is bonded to two equivalent Pr, eight Re, and two equivalent Si atoms to form a mixture of distorted edge, face, and corner-sharing RePr2Re8Si2 cuboctahedra. Both Re–Re bond lengths are 2.58 Å. Both Re–Si bond lengths are 2.56 Å. Si is bonded in a 9-coordinate geometry to four equivalent Pr, four Re, and one Si atom. The Si–Si bond length is 2.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2(ReSe2)3 by Materials Project

Cu2(ReSe2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Re+3.33+ sites. In the first Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.52–2.67 Å. In the second Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.52–2.65 Å. In the third Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form edge-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.58 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent Se2- atoms. Both Cu–Se bond lengths are 2.31 Å. In the second Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.32–3.09 Å. In the third Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to four Se2- atoms. There are two shorter (2.49 Å) and two longer (3.12 Å) Cu–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re+3.33+ atoms. In the second Se2- site, Se2- is bonded to two Re+3.33+ and two Cu1+ atoms to form corner-sharing SeCu2Re2 tetrahedra. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re+3.33+ and one Cu1+ atom. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re+3.33+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Re+3.33+ and one Cu1+ atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Re+3.33+ and two Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2(ReS2)3 by Materials Project

Cu2(ReS2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Re+3.33+ sites. In the first Re+3.33+ site, Re+3.33+ is bonded to five S2- atoms to form edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.43 Å. In the second Re+3.33+ site, Re+3.33+ 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 2.40–2.51 Å. In the third Re+3.33+ site, Re+3.33+ 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 2.40–2.54 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted linear geometry to four S2- atoms. There are two shorter (2.20 Å) and two longer (3.19 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are two shorter (2.28 Å) and two longer (2.82 Å) Cu–S bond lengths. In the third Cu1+ site, Cu1+ is bonded in a distorted bent 150 degrees geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.19–3.13 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Re+3.33+, two Cu1+, and one S2- atom. The S–S bond length is 2.24 Å. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Re+3.33+ and one Cu1+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Re+3.33+ and one Cu1+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Re+3.33+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three Re+3.33+ and two Cu1+ atoms. In the sixth S2- site, S2- is bonded to two Re+3.33+ and two Cu1+ atoms to form distorted corner-sharing SCu2Re2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2(ReS2)3 by Materials Project

Tl2(ReS2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Re+3.33+ sites. In the first Re+3.33+ site, Re+3.33+ is bonded to five S2- atoms to form edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.50 Å. In the second Re+3.33+ site, Re+3.33+ 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 2.41–2.50 Å. In the third Re+3.33+ site, Re+3.33+ 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 2.41–2.53 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.06–3.85 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.14–3.41 Å. In the third Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 3.08–3.56 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Re+3.33+, three Tl1+, and one S2- atom. The S–S bond length is 2.13 Å. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Re+3.33+ and one Tl1+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Re+3.33+ and two equivalent Tl1+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Re+3.33+ and two Tl1+ atoms. In the fifth S2- site, S2- is bonded in a 7-coordinate geometry to three Re+3.33+ and four Tl1+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to two Re+3.33+ and three Tl1+ atoms.

36 MATERIALS SCIENCE↗