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DOE OSTI2020

Materials Data on Re4Xe3(O5F7)2 by Materials Project

Xe3Re4(O5F7)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one Xe3Re4(O5F7)2 cluster. there are two inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two equivalent O atoms. Both Xe–O bond lengths are 2.22 Å. In the second Xe site, Xe is bonded in a linear geometry to one O and one F atom. The Xe–O bond length is 2.06 Å. The Xe–F bond length is 2.43 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded to two O and four F atoms to form distorted corner-sharing ReO2F4 octahedra. The corner-sharing octahedral tilt angles are 21°. 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 1.88–2.08 Å. In the second Re site, Re is bonded to two O and four F atoms to form distorted corner-sharing ReO2F4 octahedra. The corner-sharing octahedral tilt angles are 21°. There is one shorter (1.70 Å) and one longer (1.72 Å) Re–O bond length. There are a spread of Re–F bond distances ranging from 1.89–2.28 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Re atom. In the second O site, O is bonded in a single-bond geometry to one Re atom. In the third O site, O is bonded in a single-bond geometry to one Re atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two Xe atoms. In the fifth O site, O is bonded in a single-bond geometry to one Re atom. There are seven inequivalent F sites. In the first F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Re atom. In the second F site, F is bonded in a bent 150 degrees geometry to two Re atoms. In the third F site, F is bonded in a single-bond geometry to one Re atom. In the fourth F site, F is bonded in a single-bond geometry to one Re atom. In the fifth F site, F is bonded in a single-bond geometry to one Re atom. In the sixth F site, F is bonded in a single-bond geometry to one Re atom. In the seventh F site, F is bonded in a single-bond geometry to one Re atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re4Ge7 by Materials Project

Re4Ge7 is Magnesium tetraboride-like structured and crystallizes in the tetragonal P-4c2 space group. The structure is three-dimensional. there are five inequivalent Re sites. In the first Re site, Re is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Re–Ge bond distances ranging from 2.51–3.04 Å. In the second Re site, Re is bonded in a 8-coordinate geometry to eight Ge atoms. All Re–Ge bond lengths are 2.63 Å. In the third Re site, Re is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Re–Ge bond distances ranging from 2.54–2.79 Å. In the fourth Re site, Re is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Re–Ge bond distances ranging from 2.58–2.70 Å. In the fifth Re site, Re is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Re–Ge bond distances ranging from 2.51–2.85 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to five Re and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.67–2.85 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to five Re and five Ge atoms. There are one shorter (2.80 Å) and two longer (2.98 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 4-coordinate geometry to four Re atoms. In the fourth Ge site, Ge is bonded in a 4-coordinate geometry to five Re and two Ge atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Re3S4O8F by Materials Project

(Re3S4O7F)2O2 crystallizes in the monoclinic C2 space group. The structure is one-dimensional and consists of two hydrogen peroxide molecules and two Re3S4O7F ribbons oriented in the (1, 0, 2) direction. In each Re3S4O7F ribbon, there are three inequivalent Re+5.67+ sites. In the first Re+5.67+ site, Re+5.67+ is bonded in a distorted single-bond geometry to four S and one F1- atom. There are a spread of Re–S bond distances ranging from 2.36–2.43 Å. The Re–F bond length is 1.97 Å. In the second Re+5.67+ site, Re+5.67+ is bonded in a distorted single-bond geometry to four S and one O2- atom. There are a spread of Re–S bond distances ranging from 2.35–2.51 Å. The Re–O bond length is 1.72 Å. In the third Re+5.67+ site, Re+5.67+ is bonded in a distorted single-bond geometry to four S and one O2- atom. There are a spread of Re–S bond distances ranging from 2.40–2.45 Å. The Re–O bond length is 1.73 Å. There are four inequivalent S sites. In the first S site, S is bonded in a 3-coordinate geometry to three Re+5.67+ atoms. In the second S site, S is bonded in a 4-coordinate geometry to three Re+5.67+ atoms. In the third S site, S is bonded in a 3-coordinate geometry to three Re+5.67+ atoms. In the fourth S site, S is bonded in a 3-coordinate geometry to three Re+5.67+ atoms. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to two O2- atoms. There is one shorter (1.32 Å) and one longer (2.12 Å) O–O bond length. In the second O2- site, O2- is bonded in a single-bond geometry to one Re+5.67+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re+5.67+ and one O2- atom. The O–O bond length is 2.96 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two O2- atoms. There are one shorter (1.23 Å) and one longer (3.09 Å) O–O bond lengths. In the fifth O2- site, O2- is bonded in a distorted L-shaped geometry to two O2- atoms. There is one shorter (1.32 Å) and one longer (2.11 Å) O–O bond length. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four O2- atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two O2- atoms. F1- is bonded in a single-bond geometry to one Re+5.67+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on ScReGe2 by Materials Project

ScReGe2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 8-coordinate geometry to four Re and eight Ge atoms. There are a spread of Sc–Re bond distances ranging from 3.12–3.15 Å. There are a spread of Sc–Ge bond distances ranging from 2.76–3.02 Å. In the second Sc site, Sc is bonded in a 7-coordinate geometry to six Re and seven Ge atoms. There are a spread of Sc–Re bond distances ranging from 3.15–3.25 Å. There are a spread of Sc–Ge bond distances ranging from 2.83–2.99 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in a 12-coordinate geometry to five Sc, one Re, and six Ge atoms. The Re–Re bond length is 2.70 Å. There are a spread of Re–Ge bond distances ranging from 2.49–2.72 Å. In the second Re site, Re is bonded to four Sc, two equivalent Re, and six Ge atoms to form a mixture of edge and face-sharing ReSc4Re2Ge6 cuboctahedra. There are a spread of Re–Ge bond distances ranging from 2.61–2.67 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 12-coordinate geometry to four equivalent Sc, two equivalent Re, and one Ge atom. The Ge–Ge bond length is 2.53 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Sc, two equivalent Re, and one Ge atom. The Ge–Ge bond length is 2.54 Å. In the third Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Sc and four Re atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to five Sc and four Re atoms. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to three Sc, three Re, and one Ge atom. The Ge–Ge bond length is 2.56 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Ca11(ReO6)4 by Materials Project

Ca11Re4O24 crystallizes in the tetragonal I4_1 space group. The structure is three-dimensional. there are seven inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two equivalent ReO6 octahedra and edges with two equivalent ReO6 octahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Ca–O bond distances ranging from 2.37–2.43 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two equivalent ReO6 octahedra and edges with two equivalent ReO6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Ca–O bond distances ranging from 2.37–2.44 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.72 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.53 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.55 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–3.03 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.61 Å. There are two inequivalent Re+6.50+ sites. In the first Re+6.50+ site, Re+6.50+ is bonded to six O2- atoms to form ReO6 octahedra that share edges with two CaO6 octahedra. There are a spread of Re–O bond distances ranging from 1.90–1.94 Å. In the second Re+6.50+ site, Re+6.50+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with two CaO6 octahedra. The corner-sharing octahedra tilt angles range from 69–73°. There are a spread of Re–O bond distances ranging from 1.86–2.05 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Re+6.50+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Re+6.50+ atom. In the third O2- site, O2- is bonded to three Ca2+ and one Re+6.50+ atom to form distorted corner-sharing OCa3Re trigonal pyramids. In the fourth O2- site, O2- is bonded to three Ca2+ and one Re+6.50+ atom to form a mixture of distorted corner and edge-sharing OCa3Re tetrahedra. In the fifth O2- site, O2- is bonded to three Ca2+ and one Re+6.50+ atom to form a mixture of distorted corner and edge-sharing OCa3Re trigonal pyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Re+6.50+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ca2+ and one Re+6.50+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Re+6.50+ atom. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Ca2+ and one Re+6.50+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Re+6.50+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Ca2+ and one Re+6.50+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Re+6.50+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Re2Cl7O3 by Materials Project

Re2O3Cl7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Re2O3Cl7 clusters. there are two inequivalent Re+6.50+ sites. In the first Re+6.50+ site, Re+6.50+ is bonded in a 1-coordinate geometry to two O2- and four Cl1- atoms. There are one shorter (1.69 Å) and one longer (2.46 Å) Re–O bond lengths. There are three shorter (2.30 Å) and one longer (2.31 Å) Re–Cl bond lengths. In the second Re+6.50+ site, Re+6.50+ is bonded in a 2-coordinate geometry to two O2- and four Cl1- atoms. There is one shorter (1.71 Å) and one longer (1.75 Å) Re–O bond length. There are a spread of Re–Cl bond distances ranging from 2.28–2.72 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Re+6.50+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Re+6.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re+6.50+ atom. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent Re+6.50+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Re+6.50+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re+6.50+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re+6.50+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re+6.50+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re+6.50+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Re+6.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Re3C2Se5N2 by Materials Project

K2Re3C2N2Se5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to two N3- and four Se2- atoms. There are one shorter (2.71 Å) and one longer (2.88 Å) K–N bond lengths. There are a spread of K–Se bond distances ranging from 3.52–3.57 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to three N3- and five Se2- atoms. There are a spread of K–N bond distances ranging from 2.98–3.15 Å. There are a spread of K–Se bond distances ranging from 3.62–3.80 Å. There are three inequivalent Re+4.67+ sites. In the first Re+4.67+ site, Re+4.67+ is bonded to five Se2- atoms to form edge-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.58 Å. In the second Re+4.67+ site, Re+4.67+ is bonded to one C and four Se2- atoms to form edge-sharing ReCSe4 square pyramids. The Re–C bond length is 2.09 Å. There are a spread of Re–Se bond distances ranging from 2.54–2.56 Å. In the third Re+4.67+ site, Re+4.67+ is bonded to one C and four Se2- atoms to form edge-sharing ReCSe4 square pyramids. The Re–C bond length is 2.09 Å. There are a spread of Re–Se bond distances ranging from 2.55–2.57 Å. There are two inequivalent C sites. In the first C site, C is bonded in a linear geometry to one Re+4.67+ and one N3- atom. The C–N bond length is 1.18 Å. In the second C site, C is bonded in a linear geometry to one Re+4.67+ and one N3- atom. The C–N bond length is 1.18 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to two K1+ and one C atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three K1+, one C, and one Se2- atom. The N–Se bond length is 3.51 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one K1+ and three Re+4.67+ atoms. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to two K1+, one Re+4.67+, and one Se2- atom. The Se–Se bond length is 2.41 Å. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two K1+ and three Re+4.67+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two K1+ and three Re+4.67+ atoms. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to two K1+, three Re+4.67+, and one N3- atom.

36 MATERIALS SCIENCE↗
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Materials Data on ReMo3 by Materials Project

Mo3Re crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are seven inequivalent Mo sites. In the first Mo site, Mo is bonded to nine Mo and three equivalent Re atoms to form distorted MoRe3Mo9 cuboctahedra that share corners with twelve MoRe3Mo9 cuboctahedra, edges with six equivalent ReRe6Mo6 cuboctahedra, edges with eighteen MoRe3Mo9 cuboctahedra, faces with six equivalent ReRe6Mo6 cuboctahedra, and faces with twelve MoRe3Mo9 cuboctahedra. There are six shorter (2.81 Å) and three longer (2.87 Å) Mo–Mo bond lengths. All Mo–Re bond lengths are 2.78 Å. In the second Mo site, Mo is bonded to twelve Mo atoms to form MoMo12 cuboctahedra that share corners with six equivalent MoMo12 cuboctahedra, corners with six equivalent ReRe6Mo6 cuboctahedra, edges with six equivalent ReRe6Mo6 cuboctahedra, edges with eighteen MoRe3Mo9 cuboctahedra, and faces with eighteen MoRe3Mo9 cuboctahedra. All Mo–Mo bond lengths are 2.81 Å. In the third Mo site, Mo is bonded to nine Mo and three equivalent Re atoms to form distorted MoRe3Mo9 cuboctahedra that share corners with seventeen MoRe3Mo9 cuboctahedra, edges with six equivalent ReRe6Mo6 cuboctahedra, edges with sixteen MoRe3Mo9 cuboctahedra, faces with six equivalent ReRe6Mo6 cuboctahedra, and faces with fifteen MoRe3Mo9 cuboctahedra. There are six shorter (2.81 Å) and three longer (2.87 Å) Mo–Mo bond lengths. All Mo–Re bond lengths are 2.78 Å. In the fourth Mo site, Mo is bonded to sixteen Mo atoms to form MoMo16 cuboctahedra that share corners with six ReRe6Mo6 cuboctahedra, corners with sixteen MoRe3Mo9 cuboctahedra, edges with six ReRe6Mo6 cuboctahedra, edges with eighteen MoRe3Mo9 cuboctahedra, and faces with thirty-four MoRe3Mo9 cuboctahedra. There are a spread of Mo–Mo bond distances ranging from 2.81–5.63 Å. In the fifth Mo site, Mo is bonded to nine Mo and three equivalent Re atoms to form distorted MoRe3Mo9 cuboctahedra that share corners with seventeen MoRe3Mo9 cuboctahedra, edges with six equivalent ReRe6Mo6 cuboctahedra, edges with sixteen MoRe3Mo9 cuboctahedra, faces with six equivalent ReRe6Mo6 cuboctahedra, and faces with fifteen MoRe3Mo9 cuboctahedra. All Mo–Mo bond lengths are 2.81 Å. All Mo–Re bond lengths are 2.78 Å. In the sixth Mo site, Mo is bonded to twelve Mo atoms to form MoMo12 cuboctahedra that share corners with six ReRe6Mo6 cuboctahedra, corners with eleven MoRe3Mo13 cuboctahedra, edges with six ReRe6Mo6 cuboctahedra, edges with sixteen MoRe3Mo9 cuboctahedra, and faces with twenty-one MoRe3Mo9 cuboctahedra. There are six shorter (2.81 Å) and six longer (2.87 Å) Mo–Mo bond lengths. In the seventh Mo site, Mo is bonded to thirteen Mo and three equivalent Re atoms to form distorted MoRe3Mo13 cuboctahedra that share corners with five equivalent ReRe6Mo6 cuboctahedra, corners with seventeen MoRe3Mo9 cuboctahedra, edges with four equivalent ReRe6Mo6 cuboctahedra, edges with twenty MoRe3Mo9 cuboctahedra, faces with nine equivalent ReRe6Mo6 cuboctahedra, and faces with twenty-five MoMo12 cuboctahedra. There are a spread of Mo–Mo bond distances ranging from 2.81–5.63 Å. All Mo–Re bond lengths are 2.78 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded to six equivalent Mo and six equivalent Re atoms to form ReRe6Mo6 cuboctahedra that share corners with six MoMo12 cuboctahedra, corners with six equivalent ReRe6Mo6 cuboctahedra, edges with six equivalent ReRe6Mo6 cuboctahedra, edges with eighteen MoMo12 cuboctahedra, faces with six equivalent ReRe6Mo6 cuboctahedra, and faces with twelve equivalent MoRe3Mo9 cuboctahedra. All Re–Re bond lengths are 2.81 Å. In the second Re site, Re is bonded to six Mo and six equivalent Re atoms to form ReRe6Mo6 cuboctahedra that share corners with six equivalent ReRe6Mo6 cuboctahedra, corners with eleven MoMo12 cuboctahedra, edges with six equivalent ReRe6Mo6 cuboctahedra, edges with sixteen MoRe3Mo9 cuboctahedra, faces with six equivalent ReRe6Mo6 cuboctahedra, and faces with fifteen MoRe3Mo13 cuboctahedra. All Re–Re bond lengths are 2.81 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Ce8Re13B12 by Materials Project

Ce8Re13B12 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to three equivalent Ce, nine Re, and six equivalent B atoms. All Ce–Ce bond lengths are 3.09 Å. There are a spread of Ce–Re bond distances ranging from 3.22–3.38 Å. All Ce–B bond lengths are 2.79 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to three Ce, nine Re, and six B atoms. Both Ce–Ce bond lengths are 3.11 Å. There are a spread of Ce–Re bond distances ranging from 3.02–3.39 Å. There are a spread of Ce–B bond distances ranging from 2.79–3.14 Å. There are three inequivalent Re sites. In the first Re site, Re is bonded in a cuboctahedral geometry to six equivalent Ce and six equivalent Re atoms. All Re–Re bond lengths are 2.83 Å. In the second Re site, Re is bonded in a 2-coordinate geometry to six Ce and four B atoms. There are two shorter (2.20 Å) and two longer (2.24 Å) Re–B bond lengths. In the third Re site, Re is bonded in a 2-coordinate geometry to five Ce, one Re, and two equivalent B atoms. Both Re–B bond lengths are 2.23 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to four Ce, two equivalent Re, and three B atoms. There is two shorter (1.83 Å) and one longer (1.87 Å) B–B bond length. In the second B site, B is bonded in a 9-coordinate geometry to four equivalent Ce, four Re, and one B atom.

36 MATERIALS SCIENCE↗
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Materials Data on Al17(Re2Si)2 by Materials Project

Al17(Re2Si)2 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. there are two inequivalent Re sites. In the first Re site, Re is bonded in a 11-coordinate geometry to nine Al and two equivalent Si atoms. There are a spread of Re–Al bond distances ranging from 2.50–2.98 Å. Both Re–Si bond lengths are 2.50 Å. In the second Re site, Re is bonded to eleven Al and one Si atom to form distorted ReAl11Si cuboctahedra that share a cornercorner with one AlRe2Si2 cuboctahedra, corners with five equivalent ReAl11Si cuboctahedra, and a faceface with one ReAl11Si cuboctahedra. There are a spread of Re–Al bond distances ranging from 2.51–2.95 Å. The Re–Si bond length is 2.51 Å. There are eight inequivalent Al sites. In the first Al site, Al is bonded in a distorted single-bond geometry to one Re and one Al atom. The Al–Al bond length is 2.92 Å. In the second Al site, Al is bonded to two equivalent Re and two equivalent Si atoms to form distorted AlRe2Si2 cuboctahedra that share corners with two equivalent ReAl11Si cuboctahedra. Both Al–Si bond lengths are 2.61 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to three Re, one Al, and one Si atom. The Al–Al bond length is 2.98 Å. The Al–Si bond length is 2.64 Å. In the fourth Al site, Al is bonded in a distorted single-bond geometry to one Re atom. In the fifth Al site, Al is bonded in a 1-coordinate geometry to three Re and two equivalent Al atoms. Both Al–Al bond lengths are 2.75 Å. In the sixth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Re and ten Al atoms. In the seventh Al site, Al is bonded in a 2-coordinate geometry to three Re and one Si atom. The Al–Si bond length is 2.89 Å. In the eighth Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Re and four equivalent Si atoms. All Al–Si bond lengths are 3.02 Å. Si is bonded in a 11-coordinate geometry to three Re, seven Al, and one Si atom. The Si–Si bond length is 2.52 Å.

36 MATERIALS SCIENCE↗
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Materials Data on URe2 by Materials Project

URe2 is Frank-Kasper $\mu$ Phase-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. U is bonded in a 8-coordinate geometry to two equivalent U and twelve Re atoms. There are one shorter (2.77 Å) and one longer (3.19 Å) U–U bond lengths. There are a spread of U–Re bond distances ranging from 2.99–3.35 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, corner, and face-sharing ReU6Re6 cuboctahedra. There are two shorter (2.60 Å) and four longer (2.67 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, corner, and face-sharing ReU6Re6 cuboctahedra. There are two shorter (2.57 Å) and two longer (2.78 Å) Re–Re bond lengths. In the third Re site, Re is bonded to six equivalent U and six Re atoms to form a mixture of distorted edge, corner, and face-sharing ReU6Re6 cuboctahedra. There are one shorter (2.90 Å) and one longer (2.98 Å) Re–Re bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re2Cl5O4 by Materials Project

Re2O4Cl5 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Re2O4Cl5 clusters. there are two inequivalent Re+6.50+ sites. In the first Re+6.50+ site, Re+6.50+ is bonded in a tetrahedral geometry to three O2- and one Cl1- atom. There is two shorter (1.72 Å) and one longer (1.75 Å) Re–O bond length. The Re–Cl bond length is 2.22 Å. In the second Re+6.50+ site, Re+6.50+ is bonded in a 1-coordinate geometry to two O2- and four Cl1- atoms. There are one shorter (1.69 Å) and one longer (2.57 Å) Re–O bond lengths. There are two shorter (2.29 Å) and two longer (2.30 Å) Re–Cl bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re+6.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Re+6.50+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Re+6.50+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re+6.50+ atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Re+6.50+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Re+6.50+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re+6.50+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re+6.50+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re+6.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrRe13B6 by Materials Project

CrRe13B6 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Cr is bonded in a 3-coordinate geometry to three equivalent B atoms. All Cr–B bond lengths are 2.19 Å. There are five inequivalent Re sites. In the first Re site, Re is bonded in a 2-coordinate geometry to four B atoms. There are two shorter (2.26 Å) and two longer (2.61 Å) Re–B bond lengths. In the second Re site, Re is bonded in a 2-coordinate geometry to two equivalent B atoms. Both Re–B bond lengths are 2.26 Å. In the third Re site, Re is bonded in a 3-coordinate geometry to three equivalent B atoms. All Re–B bond lengths are 2.24 Å. In the fourth Re site, Re is bonded in a 3-coordinate geometry to three B atoms. There are one shorter (2.17 Å) and two longer (2.22 Å) Re–B bond lengths. In the fifth Re site, Re is bonded in a 3-coordinate geometry to three B atoms. There are one shorter (2.20 Å) and two longer (2.25 Å) Re–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to six Re atoms. In the second B site, B is bonded in a 6-coordinate geometry to one Cr and seven Re atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re2C3(ClO2)3 by Materials Project

Re2C3(O2Cl)3 crystallizes in the orthorhombic Pna2_1 space group. The structure is one-dimensional and consists of two Re2C3(O2Cl)3 ribbons oriented in the (-1, 1, 0) direction. there are two inequivalent Re+5.50+ sites. In the first Re+5.50+ site, Re+5.50+ is bonded to three O2- and two Cl1- atoms to form distorted corner-sharing ReCl2O3 square pyramids. There are a spread of Re–O bond distances ranging from 2.09–2.12 Å. There are one shorter (2.27 Å) and one longer (2.69 Å) Re–Cl bond lengths. In the second Re+5.50+ site, Re+5.50+ is bonded to three O2- and two Cl1- atoms to form distorted corner-sharing ReCl2O3 square pyramids. There are a spread of Re–O bond distances ranging from 2.08–2.13 Å. There are one shorter (2.26 Å) and one longer (2.66 Å) Re–Cl bond lengths. There are three inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) C–O bond length. In the second C+1.33+ site, C+1.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.25 Å. In the third C+1.33+ site, C+1.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Re+5.50+ and one C+1.33+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Re+5.50+ and one C+1.33+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Re+5.50+ and one C+1.33+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Re+5.50+ and one C+1.33+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Re+5.50+ and one C+1.33+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Re+5.50+ and one C+1.33+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Re+5.50+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Re+5.50+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re+5.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re3Te8Cl3 by Materials Project

Re3Te8Cl3 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are three inequivalent Re+6.33+ sites. In the first Re+6.33+ site, Re+6.33+ is bonded to five Te2- atoms to form edge-sharing ReTe5 square pyramids. There are one shorter (2.71 Å) and four longer (2.74 Å) Re–Te bond lengths. In the second Re+6.33+ site, Re+6.33+ is bonded to five Te2- atoms to form edge-sharing ReTe5 square pyramids. There are a spread of Re–Te bond distances ranging from 2.68–2.76 Å. In the third Re+6.33+ site, Re+6.33+ is bonded to five Te2- atoms to form edge-sharing ReTe5 square pyramids. There are a spread of Re–Te bond distances ranging from 2.71–2.75 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 1-coordinate geometry to one Re+6.33+ and one Te2- atom. The Te–Te bond length is 2.81 Å. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to three Re+6.33+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to two Te2- and one Cl1- atom. The Te–Te bond length is 2.81 Å. The Te–Cl bond length is 4.17 Å. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to three Re+6.33+ and two Cl1- atoms. There are one shorter (3.58 Å) and one longer (3.73 Å) Te–Cl bond lengths. In the fifth Te2- site, Te2- is bonded in a 5-coordinate geometry to one Re+6.33+ and four Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 2.42–3.11 Å. In the sixth Te2- site, Te2- is bonded in a 5-coordinate geometry to three Re+6.33+ and two equivalent Cl1- atoms. There are one shorter (3.65 Å) and one longer (3.82 Å) Te–Cl bond lengths. In the seventh Te2- site, Te2- is bonded in a 4-coordinate geometry to one Re+6.33+, two Te2-, and one Cl1- atom. The Te–Te bond length is 2.99 Å. The Te–Cl bond length is 3.92 Å. In the eighth Te2- site, Te2- is bonded in a 5-coordinate geometry to three Re+6.33+ and three Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.66–4.10 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to two Te2- atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Te2- atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to seven Te2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4Re6S13 by Materials Project

Rb4Re6S13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first 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 3.22–3.87 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.24–3.75 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 2.41–2.51 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 2.42–2.50 Å. In the third Re+3.67+ site, Re+3.67+ is bonded to five S2- atoms to form ReS5 square pyramids that share a cornercorner with one SRb2ReS tetrahedra and edges with four ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.45 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four Rb1+ and two equivalent Re+3.67+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two Rb1+ and three Re+3.67+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Rb1+ and three Re+3.67+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Re+3.67+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+ and three Re+3.67+ atoms. In the sixth S2- site, S2- is bonded to two Rb1+, one Re+3.67+, and one S2- atom to form distorted SRb2ReS tetrahedra that share a cornercorner with one ReS5 square pyramid. The S–S bond length is 2.11 Å. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to three Rb1+, one Re+3.67+, and one S2- atom. The S–S bond length is 2.14 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Rb2Re6S13 by Materials Project

Rb2K2Re6S13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 1-coordinate geometry to five S2- atoms. There are a spread of Rb–S bond distances ranging from 3.16–3.81 Å. K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.11–3.51 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 2.42–2.45 Å. In the second 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 2.41–2.50 Å. In the third 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 2.41–2.49 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Rb1+, one K1+, and three Re+3.67+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and three Re+3.67+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Re+3.67+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three Re+3.67+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to one K1+, one Re+3.67+, and one S2- atom. The S–S bond length is 2.11 Å. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Re+3.67+ atoms. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to one Rb1+, one K1+, one Re+3.67+, and one S2- atom. The S–S bond length is 2.13 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4Re6Se13 by Materials Project

Cs4Re6Se13 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 Se2- atoms. The Cs–Cs bond length is 4.02 Å. There are a spread of Cs–Se bond distances ranging from 3.50–4.26 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to one Cs1+ and six Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.47–3.91 Å. There are three inequivalent Re+3.67+ sites. In the first Re+3.67+ site, Re+3.67+ is bonded to five Se2- atoms to form edge-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.69 Å. In the second Re+3.67+ site, Re+3.67+ is bonded to five Se2- atoms to form edge-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.56–2.60 Å. In the third Re+3.67+ site, Re+3.67+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.52–2.65 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Re+3.67+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three Cs1+ and three Re+3.67+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re+3.67+ atoms. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Re+3.67+ atoms. In the fifth Se2- site, Se2- is bonded in a 7-coordinate geometry to three Cs1+ and three Re+3.67+ atoms. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Cs1+, one Re+3.67+, and one Se2- atom. The Se–Se bond length is 2.49 Å. In the seventh Se2- site, Se2- is bonded in a 1-coordinate geometry to three Cs1+ and one Re+3.67+ atom.

36 MATERIALS SCIENCE↗