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DOE OSTI2020

Materials Data on LaRe2W by Materials Project

LaWRe2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. La is bonded in a distorted body-centered cubic geometry to four equivalent W and ten Re atoms. All La–W bond lengths are 2.86 Å. There are four shorter (2.86 Å) and six longer (3.30 Å) La–Re bond lengths. W is bonded in a distorted body-centered cubic geometry to four equivalent La and four equivalent Re atoms. All W–Re bond lengths are 2.86 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded to six equivalent La, four equivalent W, and four equivalent Re atoms to form a mixture of distorted face and corner-sharing ReLa6Re4W4 tetrahedra. All Re–Re bond lengths are 2.86 Å. In the second Re site, Re is bonded to four equivalent La and four equivalent Re atoms to form distorted ReLa4Re4 tetrahedra that share corners with twelve equivalent ReLa6Re4W4 tetrahedra, edges with twelve equivalent ReLa4Re4 tetrahedra, and faces with four equivalent ReLa6Re4W4 tetrahedra.

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Materials Data on SrHfRe2 by Materials Project

SrHfRe2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sr is bonded in a distorted body-centered cubic geometry to four equivalent Hf and ten Re atoms. All Sr–Hf bond lengths are 2.92 Å. There are four shorter (2.92 Å) and six longer (3.37 Å) Sr–Re bond lengths. Hf is bonded in a distorted body-centered cubic geometry to four equivalent Sr and four equivalent Re atoms. All Hf–Re bond lengths are 2.92 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded to four equivalent Sr and four equivalent Re atoms to form distorted ReSr4Re4 tetrahedra that share corners with twelve equivalent ReSr6Hf4Re4 tetrahedra, edges with twelve equivalent ReSr4Re4 tetrahedra, and faces with four equivalent ReSr6Hf4Re4 tetrahedra. All Re–Re bond lengths are 2.92 Å. In the second Re site, Re is bonded to six equivalent Sr, four equivalent Hf, and four equivalent Re atoms to form distorted ReSr6Hf4Re4 tetrahedra that share corners with eighteen ReSr4Re4 tetrahedra and faces with sixteen ReSr6Hf4Re4 tetrahedra.

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Materials Data on SrMnRe2 by Materials Project

SrRe2Mn crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sr is bonded in a distorted body-centered cubic geometry to ten Re and four equivalent Mn atoms. There are four shorter (2.79 Å) and six longer (3.22 Å) Sr–Re bond lengths. All Sr–Mn bond lengths are 2.79 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded to four equivalent Sr and four equivalent Re atoms to form distorted edge-sharing ReSr4Re4 tetrahedra. All Re–Re bond lengths are 2.79 Å. In the second Re site, Re is bonded in a 4-coordinate geometry to six equivalent Sr, four equivalent Re, and four equivalent Mn atoms. All Re–Mn bond lengths are 2.79 Å. Mn is bonded in a distorted body-centered cubic geometry to four equivalent Sr and four equivalent Re atoms.

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Materials Data on LaRe2Ag by Materials Project

LaRe2Ag crystallizes in the cubic F-43m space group. The structure is three-dimensional. La is bonded in a distorted body-centered cubic geometry to ten Re and four equivalent Ag atoms. There are four shorter (2.93 Å) and six longer (3.38 Å) La–Re bond lengths. All La–Ag bond lengths are 2.93 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded to four equivalent La and four equivalent Re atoms to form distorted edge-sharing ReLa4Re4 tetrahedra. All Re–Re bond lengths are 2.93 Å. In the second Re site, Re is bonded in a 4-coordinate geometry to six equivalent La, four equivalent Re, and four equivalent Ag atoms. All Re–Ag bond lengths are 2.93 Å. Ag is bonded in a distorted body-centered cubic geometry to four equivalent La and four equivalent Re atoms.

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Materials Data on BaRe2Sn by Materials Project

BaRe2Sn crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ba is bonded in a distorted body-centered cubic geometry to ten Re and four equivalent Sn atoms. There are four shorter (3.04 Å) and six longer (3.52 Å) Ba–Re bond lengths. All Ba–Sn bond lengths are 3.04 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in a 4-coordinate geometry to six equivalent Ba, four equivalent Re, and four equivalent Sn atoms. All Re–Re bond lengths are 3.04 Å. All Re–Sn bond lengths are 3.04 Å. In the second Re site, Re is bonded to four equivalent Ba and four equivalent Re atoms to form distorted edge-sharing ReBa4Re4 tetrahedra. Sn is bonded in a distorted body-centered cubic geometry to four equivalent Ba and four equivalent Re atoms.

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Materials Data on Re3C14NO16 by Materials Project

Re3NO2(CO)14 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of fifty-six formaldehyde molecules and four Re3NO2 clusters. In each Re3NO2 cluster, there are three inequivalent Re+3.67+ sites. In the first Re+3.67+ site, Re+3.67+ is bonded in a single-bond geometry to one O2- atom. The Re–O bond length is 2.21 Å. In the second Re+3.67+ site, Re+3.67+ is bonded in a single-bond geometry to one O2- atom. The Re–O bond length is 2.20 Å. In the third Re+3.67+ site, Re+3.67+ is bonded in a single-bond geometry to one N3- atom. The Re–N bond length is 2.18 Å. N3- is bonded in a trigonal planar geometry to one Re+3.67+ and two O2- atoms. There is one shorter (1.29 Å) and one longer (1.30 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Re+3.67+ and one N3- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Re+3.67+ and one N3- atom.

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Materials Data on Re3N by Materials Project

Re3N crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Re sites. In the first Re site, Re is bonded in a 3-coordinate geometry to three equivalent Re and three equivalent N atoms. All Re–Re bond lengths are 2.72 Å. All Re–N bond lengths are 2.17 Å. In the second Re site, Re is bonded to twelve Re atoms to form ReRe12 cuboctahedra that share corners with six equivalent ReRe12 cuboctahedra, corners with twelve equivalent NRe6 pentagonal pyramids, edges with six equivalent ReRe12 cuboctahedra, faces with six equivalent ReRe12 cuboctahedra, and faces with two equivalent NRe6 pentagonal pyramids. All Re–Re bond lengths are 2.84 Å. N is bonded to six equivalent Re atoms to form distorted NRe6 pentagonal pyramids that share corners with twelve equivalent ReRe12 cuboctahedra, edges with six equivalent NRe6 pentagonal pyramids, and faces with two equivalent ReRe12 cuboctahedra.

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Materials Data on Co2Re5B4 by Materials Project

Re5Co2B4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are three inequivalent Re sites. In the first Re site, Re is bonded in a 5-coordinate geometry to five B atoms. There are a spread of Re–B bond distances ranging from 2.31–2.40 Å. In the second Re site, Re is bonded in a 5-coordinate geometry to five B atoms. There are a spread of Re–B bond distances ranging from 2.32–2.38 Å. In the third Re site, Re is bonded in a 4-coordinate geometry to four equivalent B atoms. All Re–B bond lengths are 2.29 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a square co-planar geometry to four B atoms. There are two shorter (2.13 Å) and two longer (2.14 Å) Co–B bond lengths. In the second Co site, Co is bonded in a 4-coordinate geometry to four equivalent B atoms. All Co–B bond lengths are 2.30 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to six Re, two equivalent Co, and one B atom. The B–B bond length is 2.20 Å. In the second B site, B is bonded in a 9-coordinate geometry to six Re, two equivalent Co, and one B atom. The B–B bond length is 1.87 Å. In the third B site, B is bonded in a 9-coordinate geometry to six Re, two equivalent Co, and one B atom. The B–B bond length is 1.84 Å.

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Materials Data on Re3O10 by Materials Project

Re3O10 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Re+6.67+ sites. In the first Re+6.67+ site, Re+6.67+ is bonded to five O2- atoms to form corner-sharing ReO5 square pyramids. There are a spread of Re–O bond distances ranging from 1.88–1.90 Å. In the second Re+6.67+ site, Re+6.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Re–O bond distances ranging from 1.85–2.01 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Re+6.67+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Re+6.67+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Re+6.67+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re+6.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Re+6.67+ and one O2- atom. The O–O bond length is 1.45 Å. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Re+6.67+ and one O2- atom.

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Materials Data on Zr9Re4B by Materials Project

Zr9Re4B crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 1-coordinate geometry to four Re and one B atom. There are a spread of Zr–Re bond distances ranging from 2.99–3.09 Å. The Zr–B bond length is 2.58 Å. In the second Zr site, Zr is bonded in a distorted T-shaped geometry to two equivalent Re and one B atom. Both Zr–Re bond lengths are 2.88 Å. The Zr–B bond length is 3.02 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded to eight Zr and four Re atoms to form distorted ReZr8Re4 cuboctahedra that share corners with four equivalent ReZr8Re4 cuboctahedra and faces with eight ReZr6Re6 cuboctahedra. There are two shorter (2.69 Å) and two longer (2.74 Å) Re–Re bond lengths. In the second Re site, Re is bonded to six equivalent Zr and six equivalent Re atoms to form face-sharing ReZr6Re6 cuboctahedra. B is bonded in a 6-coordinate geometry to nine Zr atoms.

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Materials Data on Hf9CoRe4 by Materials Project

Hf9Re4Co crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 1-coordinate geometry to four Re and one Co atom. There are a spread of Hf–Re bond distances ranging from 2.92–3.04 Å. The Hf–Co bond length is 2.57 Å. In the second Hf site, Hf is bonded in a 3-coordinate geometry to two equivalent Re and one Co atom. Both Hf–Re bond lengths are 2.87 Å. The Hf–Co bond length is 3.08 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in a 12-coordinate geometry to eight Hf and four Re atoms. There are two shorter (2.68 Å) and two longer (2.85 Å) Re–Re bond lengths. In the second Re site, Re is bonded to six equivalent Hf and six equivalent Re atoms to form face-sharing ReHf6Re6 cuboctahedra. Co is bonded in a 6-coordinate geometry to nine Hf atoms.

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Materials Data on EuRe2 by Materials Project

EuRe2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to twelve Re atoms. There are a spread of Eu–Re bond distances ranging from 3.16–3.22 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded to six equivalent Eu and six equivalent Re atoms to form a mixture of corner, edge, and face-sharing ReEu6Re6 cuboctahedra. All Re–Re bond lengths are 2.74 Å. In the second Re site, Re is bonded to six equivalent Eu and six Re atoms to form a mixture of corner, edge, and face-sharing ReEu6Re6 cuboctahedra. There are two shorter (2.68 Å) and two longer (2.82 Å) Re–Re bond lengths.

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Materials Data on Zr9Re4P by Materials Project

Zr9Re4P crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 1-coordinate geometry to four Re and one P atom. There are a spread of Zr–Re bond distances ranging from 2.95–3.11 Å. The Zr–P bond length is 2.69 Å. In the second Zr site, Zr is bonded in a distorted T-shaped geometry to two equivalent Re and one P atom. Both Zr–Re bond lengths are 2.93 Å. The Zr–P bond length is 3.02 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded to eight Zr and four Re atoms to form distorted ReZr8Re4 cuboctahedra that share corners with four equivalent ReZr8Re4 cuboctahedra and faces with eight ReZr6Re6 cuboctahedra. There are two shorter (2.72 Å) and two longer (2.76 Å) Re–Re bond lengths. In the second Re site, Re is bonded to six equivalent Zr and six equivalent Re atoms to form face-sharing ReZr6Re6 cuboctahedra. P is bonded in a 9-coordinate geometry to nine Zr atoms.

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Materials Data on Re3Pt by Materials Project

Re3Pt crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Re sites. In the first Re site, Re is bonded to twelve Re atoms to form ReRe12 cuboctahedra that share corners with six equivalent ReRe12 cuboctahedra, corners with twelve equivalent PtRe6Pt6 cuboctahedra, edges with eighteen ReRe12 cuboctahedra, faces with two equivalent PtRe6Pt6 cuboctahedra, and faces with eighteen ReRe12 cuboctahedra. There are six shorter (2.74 Å) and six longer (2.79 Å) Re–Re bond lengths. In the second Re site, Re is bonded to nine Re and three equivalent Pt atoms to form ReRe9Pt3 cuboctahedra that share corners with eighteen equivalent ReRe9Pt3 cuboctahedra, edges with six equivalent PtRe6Pt6 cuboctahedra, edges with twelve ReRe12 cuboctahedra, faces with six equivalent PtRe6Pt6 cuboctahedra, and faces with fourteen ReRe12 cuboctahedra. All Re–Re bond lengths are 2.79 Å. All Re–Pt bond lengths are 2.80 Å. Pt is bonded to six equivalent Re and six equivalent Pt atoms to form PtRe6Pt6 cuboctahedra that share corners with six equivalent PtRe6Pt6 cuboctahedra, corners with twelve equivalent ReRe12 cuboctahedra, edges with six equivalent PtRe6Pt6 cuboctahedra, edges with twelve equivalent ReRe9Pt3 cuboctahedra, faces with six equivalent PtRe6Pt6 cuboctahedra, and faces with fourteen ReRe12 cuboctahedra. All Pt–Pt bond lengths are 2.79 Å.

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Materials Data on HoRe2 by Materials Project

HoRe2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to twelve Re atoms. There are a spread of Ho–Re bond distances ranging from 3.15–3.19 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded to six equivalent Ho and six equivalent Re atoms to form a mixture of edge, face, and corner-sharing ReHo6Re6 cuboctahedra. All Re–Re bond lengths are 2.74 Å. In the second Re site, Re is bonded to six equivalent Ho and six Re atoms to form a mixture of edge, face, and corner-sharing ReHo6Re6 cuboctahedra. There are two shorter (2.64 Å) and two longer (2.80 Å) Re–Re bond lengths.

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Materials Data on K2Re by Materials Project

K2Re crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 5-coordinate geometry to five Re atoms. There are four shorter (3.75 Å) and one longer (3.87 Å) K–Re bond lengths. In the second K site, K is bonded in a 5-coordinate geometry to five Re atoms. There are a spread of K–Re bond distances ranging from 3.73–3.93 Å. In the third K site, K is bonded to four Re atoms to form a mixture of distorted corner and edge-sharing KRe4 tetrahedra. There are two shorter (3.44 Å) and two longer (3.56 Å) K–Re bond lengths. In the fourth K site, K is bonded to four Re atoms to form a mixture of distorted corner and edge-sharing KRe4 tetrahedra. There are a spread of K–Re bond distances ranging from 3.44–3.58 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in a 9-coordinate geometry to nine K atoms. In the second Re site, Re is bonded in a 9-coordinate geometry to nine K atoms.

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Materials Data on SmRe2 by Materials Project

SmRe2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to twelve Re atoms. There are three shorter (3.19 Å) and nine longer (3.22 Å) Sm–Re bond lengths. There are two inequivalent Re sites. In the first Re site, Re is bonded to six equivalent Sm and six equivalent Re atoms to form a mixture of face, edge, and corner-sharing ReSm6Re6 cuboctahedra. All Re–Re bond lengths are 2.76 Å. In the second Re site, Re is bonded to six equivalent Sm and six Re atoms to form a mixture of face, edge, and corner-sharing ReSm6Re6 cuboctahedra. There are two shorter (2.68 Å) and two longer (2.81 Å) Re–Re bond lengths.

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Materials Data on Hf9Re4Si by Materials Project

Hf9Re4Si crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 1-coordinate geometry to four Re and one Si atom. There are a spread of Hf–Re bond distances ranging from 2.88–3.07 Å. The Hf–Si bond length is 2.70 Å. In the second Hf site, Hf is bonded in a distorted T-shaped geometry to two equivalent Re and one Si atom. Both Hf–Re bond lengths are 2.89 Å. The Hf–Si bond length is 3.06 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in a 12-coordinate geometry to eight Hf and four Re atoms. There are two shorter (2.71 Å) and two longer (2.80 Å) Re–Re bond lengths. In the second Re site, Re is bonded to six equivalent Hf and six equivalent Re atoms to form face-sharing ReHf6Re6 cuboctahedra. Si is bonded in a 9-coordinate geometry to nine Hf atoms.

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