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DOE OSTI2020

Materials Data on Be2ReCl by Materials Project

Be2ReCl crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Be sites. In the first Be site, Be is bonded in a distorted body-centered cubic geometry to four equivalent Be and four equivalent Re atoms. All Be–Be bond lengths are 2.53 Å. All Be–Re bond lengths are 2.53 Å. In the second Be site, Be is bonded to four equivalent Be and four equivalent Cl atoms to form edge-sharing BeBe4Cl4 tetrahedra. All Be–Cl bond lengths are 2.53 Å. Re is bonded in a distorted body-centered cubic geometry to four equivalent Be and four equivalent Cl atoms. All Re–Cl bond lengths are 2.53 Å. Cl is bonded in a body-centered cubic geometry to four equivalent Be and four equivalent Re atoms.

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Materials Data on LaReB by Materials Project

LaReB is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. La is bonded in a 4-coordinate geometry to four equivalent Re and six equivalent B atoms. All La–Re bond lengths are 2.64 Å. All La–B bond lengths are 3.05 Å. Re is bonded in a body-centered cubic geometry to four equivalent La and four equivalent B atoms. All Re–B bond lengths are 2.64 Å. B is bonded in a distorted q6 geometry to six equivalent La and four equivalent Re atoms.

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Materials Data on NaSrRe2 by Materials Project

NaSrRe2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded in a body-centered cubic geometry to eight equivalent Re atoms. All Na–Re bond lengths are 3.05 Å. Sr is bonded in a body-centered cubic geometry to eight equivalent Re atoms. All Sr–Re bond lengths are 3.05 Å. Re is bonded in a body-centered cubic geometry to four equivalent Na and four equivalent Sr atoms.

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Materials Data on BeReB by Materials Project

BeReB is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Be is bonded to four equivalent Re atoms to form BeRe4 tetrahedra that share corners with four equivalent BRe4 tetrahedra, corners with twelve equivalent BeRe4 tetrahedra, and edges with six equivalent BRe4 tetrahedra. All Be–Re bond lengths are 2.24 Å. Re is bonded in a body-centered cubic geometry to four equivalent Be and four equivalent B atoms. All Re–B bond lengths are 2.24 Å. B is bonded to four equivalent Re atoms to form BRe4 tetrahedra that share corners with four equivalent BeRe4 tetrahedra, corners with twelve equivalent BRe4 tetrahedra, and edges with six equivalent BeRe4 tetrahedra.

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Materials Data on GaReAs by Materials Project

ReGaAs is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Re is bonded in a 10-coordinate geometry to four equivalent Ga and six equivalent As atoms. All Re–Ga bond lengths are 2.61 Å. All Re–As bond lengths are 3.01 Å. Ga is bonded in a body-centered cubic geometry to four equivalent Re and four equivalent As atoms. All Ga–As bond lengths are 2.61 Å. As is bonded to six equivalent Re and four equivalent Ga atoms to form a mixture of distorted face and corner-sharing AsGa4Re6 tetrahedra.

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Materials Data on Re2RuBr by Materials Project

Re2RuBr is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Re is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Br atoms. All Re–Ru bond lengths are 2.72 Å. All Re–Br bond lengths are 2.72 Å. Ru is bonded in a distorted body-centered cubic geometry to eight equivalent Re and six equivalent Br atoms. All Ru–Br bond lengths are 3.14 Å. Br is bonded in a body-centered cubic geometry to eight equivalent Re and six equivalent Ru atoms.

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Materials Data on ReSnGe by Materials Project

ReSnGe is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Re is bonded to six equivalent Sn and four equivalent Ge atoms to form a mixture of distorted face and corner-sharing ReSn6Ge4 tetrahedra. All Re–Sn bond lengths are 3.11 Å. All Re–Ge bond lengths are 2.69 Å. Sn is bonded in a 4-coordinate geometry to six equivalent Re and four equivalent Ge atoms. All Sn–Ge bond lengths are 2.69 Å. Ge is bonded in a body-centered cubic geometry to four equivalent Re and four equivalent Sn atoms.

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Materials Data on Re3S4Br by Materials Project

Re3S4Br crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to five S2- atoms to form ReS5 square pyramids that share corners with two ReS4Br square pyramids and edges with five ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.40–2.54 Å. In the second Re3+ site, Re3+ is bonded to four S2- and one Br1- atom to form a mixture of edge and corner-sharing ReS4Br square pyramids. There are a spread of Re–S bond distances ranging from 2.39–2.43 Å. The Re–Br bond length is 2.64 Å. In the third Re3+ site, Re3+ is bonded to four S2- and one Br1- atom to form a mixture of edge and corner-sharing ReS4Br square pyramids. There are a spread of Re–S bond distances ranging from 2.39–2.43 Å. The Re–Br bond length is 2.66 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Re3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Re3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Re3+ atoms. In the fourth S2- site, S2- is bonded in a 7-coordinate geometry to three Re3+ atoms. Br1- is bonded in a bent 120 degrees geometry to two Re3+ atoms.

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Materials Data on Re3S4Cl by Materials Project

Re3S4Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to five S2- atoms to form ReS5 square pyramids that share corners with two ReS4Cl square pyramids and edges with five ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.39–2.55 Å. In the second Re3+ site, Re3+ is bonded to four S2- and one Cl1- atom to form a mixture of edge and corner-sharing ReS4Cl square pyramids. There are a spread of Re–S bond distances ranging from 2.39–2.43 Å. The Re–Cl bond length is 2.52 Å. In the third Re3+ site, Re3+ is bonded to four S2- and one Cl1- atom to form a mixture of edge and corner-sharing ReS4Cl square pyramids. There are a spread of Re–S bond distances ranging from 2.39–2.43 Å. The Re–Cl bond length is 2.50 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Re3+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three Re3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Re3+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Re3+ atoms. Cl1- is bonded in a bent 120 degrees geometry to two Re3+ atoms.

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Materials Data on Y5(ReO6)2 by Materials Project

Y5Re2O12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.29–2.49 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with two equivalent YO6 octahedra, an edgeedge with one YO6 octahedra, edges with two equivalent ReO6 octahedra, and edges with two equivalent YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There are a spread of Y–O bond distances ranging from 2.28–2.44 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with four equivalent ReO6 octahedra, corners with four equivalent YO7 pentagonal bipyramids, and edges with two equivalent YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are two shorter (2.22 Å) and four longer (2.32 Å) Y–O bond lengths. Re+4.50+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with two equivalent YO6 octahedra, edges with two equivalent ReO6 octahedra, and edges with two equivalent YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of Re–O bond distances ranging from 1.97–2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two equivalent Re+4.50+ atoms. In the second O2- site, O2- is bonded to two Y3+ and two equivalent Re+4.50+ atoms to form distorted OY2Re2 tetrahedra that share corners with eight OY4 tetrahedra and edges with five OY3Re tetrahedra. In the third O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the fourth O2- site, O2- is bonded to three Y3+ and one Re+4.50+ atom to form a mixture of distorted edge and corner-sharing OY3Re tetrahedra.

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Materials Data on Ba5Re3O16 by Materials Project

Ba5Re3O16 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.75–2.83 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.26 Å. Re is bonded in a distorted trigonal bipyramidal geometry to five O atoms. There are a spread of Re–O bond distances ranging from 1.76–1.86 Å. There are four inequivalent O sites. In the first O site, O is bonded to three Ba and one Re atom to form a mixture of distorted edge and corner-sharing OBa3Re tetrahedra. In the second O site, O is bonded in a trigonal planar geometry to three equivalent Ba atoms. In the third O site, O is bonded in a single-bond geometry to three equivalent Ba and one Re atom. In the fourth O site, O is bonded to three Ba and one Re atom to form a mixture of distorted edge and corner-sharing OBa3Re tetrahedra.

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Materials Data on Li(ReO3)4 by Materials Project

Li(ReO3)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Li1+ is bonded in a distorted square co-planar geometry to eight O2- atoms. There are four shorter (2.23 Å) and four longer (2.69 Å) Li–O bond lengths. Re+5.75+ is bonded to six O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 21–25°. There are a spread of Re–O bond distances ranging from 1.90–1.93 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Re+5.75+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two equivalent Re+5.75+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Re+5.75+ atoms.

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Materials Data on Nb4ReO4 by Materials Project

Nb4ReO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Nb sites. In the first Nb site, Nb is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Nb–O bond distances ranging from 2.13–2.22 Å. In the second Nb site, Nb is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Nb–O bond distances ranging from 2.02–2.26 Å. In the third Nb site, Nb is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Nb–O bond distances ranging from 2.14–2.20 Å. In the fourth Nb site, Nb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Nb–O bond distances ranging from 2.10–2.43 Å. Re is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Re–O bond distances ranging from 2.02–2.16 Å. There are four inequivalent O sites. In the first O site, O is bonded to three Nb and one Re atom to form distorted ONb3Re trigonal pyramids that share corners with seven ONb4Re trigonal bipyramids and an edgeedge with one ONb3Re trigonal pyramid. In the second O site, O is bonded to five Nb atoms to form ONb5 trigonal bipyramids that share corners with six ONb4Re trigonal bipyramids, a cornercorner with one ONb3Re trigonal pyramid, and edges with five ONb4Re trigonal bipyramids. In the third O site, O is bonded to four Nb and one Re atom to form distorted ONb4Re trigonal bipyramids that share corners with four ONb4Re trigonal bipyramids, corners with four equivalent ONb3Re trigonal pyramids, and edges with three ONb4Re trigonal bipyramids. In the fourth O site, O is bonded to four Nb and one Re atom to form ONb4Re trigonal bipyramids that share corners with four ONb5 trigonal bipyramids, corners with two equivalent ONb3Re trigonal pyramids, and edges with five ONb4Re trigonal bipyramids.

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Materials Data on Ti2AlRe by Materials Project

Ti2AlRe is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a body-centered cubic geometry to four equivalent Re and four equivalent Al atoms. All Ti–Re bond lengths are 2.72 Å. All Ti–Al bond lengths are 2.72 Å. Re is bonded in a distorted body-centered cubic geometry to eight equivalent Ti and six equivalent Al atoms. All Re–Al bond lengths are 3.14 Å. Al is bonded in a distorted body-centered cubic geometry to eight equivalent Ti and six equivalent Re atoms.

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Materials Data on LiHf2Re by Materials Project

LiHf2Re is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a distorted body-centered cubic geometry to eight equivalent Hf and six equivalent Re atoms. All Li–Hf bond lengths are 2.84 Å. All Li–Re bond lengths are 3.28 Å. Hf is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Re atoms. All Hf–Re bond lengths are 2.84 Å. Re is bonded in a distorted body-centered cubic geometry to six equivalent Li and eight equivalent Hf atoms.

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Materials Data on Mn2AlRe by Materials Project

ReMn2Al is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Re is bonded in a distorted body-centered cubic geometry to eight equivalent Mn and six equivalent Al atoms. All Re–Mn bond lengths are 2.53 Å. All Re–Al bond lengths are 2.92 Å. Mn is bonded in a body-centered cubic geometry to four equivalent Re and four equivalent Al atoms. All Mn–Al bond lengths are 2.53 Å. Al is bonded in a distorted body-centered cubic geometry to six equivalent Re and eight equivalent Mn atoms.

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Materials Data on HfTaRe2 by Materials Project

HfTaRe2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to eight equivalent Re atoms. All Hf–Re bond lengths are 2.81 Å. Ta is bonded in a body-centered cubic geometry to eight equivalent Re atoms. All Ta–Re bond lengths are 2.81 Å. Re is bonded in a body-centered cubic geometry to four equivalent Hf and four equivalent Ta atoms.

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Materials Data on V3Re by Materials Project

V3Re is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded in a distorted body-centered cubic geometry to four equivalent V and four equivalent Re atoms. All V–V bond lengths are 2.61 Å. All V–Re bond lengths are 2.61 Å. In the second V site, V is bonded in a 8-coordinate geometry to eight equivalent V and six equivalent Re atoms. All V–Re bond lengths are 3.01 Å. Re is bonded in a distorted body-centered cubic geometry to fourteen V atoms.

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