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DOE OSTI2020

Materials Data on FeRe by Materials Project

FeRe crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Re is bonded to six equivalent Re and six equivalent Fe atoms to form ReFe6Re6 cuboctahedra that share corners with eighteen equivalent ReFe6Re6 cuboctahedra, edges with six equivalent ReFe6Re6 cuboctahedra, edges with twelve equivalent FeFe6Re6 cuboctahedra, faces with eight equivalent ReFe6Re6 cuboctahedra, and faces with twelve equivalent FeFe6Re6 cuboctahedra. All Re–Re bond lengths are 2.69 Å. All Re–Fe bond lengths are 2.59 Å. Fe is bonded to six equivalent Re and six equivalent Fe atoms to form FeFe6Re6 cuboctahedra that share corners with eighteen equivalent FeFe6Re6 cuboctahedra, edges with six equivalent FeFe6Re6 cuboctahedra, edges with twelve equivalent ReFe6Re6 cuboctahedra, faces with eight equivalent FeFe6Re6 cuboctahedra, and faces with twelve equivalent ReFe6Re6 cuboctahedra. All Fe–Fe bond lengths are 2.69 Å.

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Materials Data on Re3W by Materials Project

Re3W is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. W is bonded to twelve equivalent Re atoms to form WRe12 cuboctahedra that share corners with six equivalent WRe12 cuboctahedra, corners with twelve equivalent ReRe8W4 cuboctahedra, edges with eighteen equivalent ReRe8W4 cuboctahedra, faces with eight equivalent WRe12 cuboctahedra, and faces with twelve equivalent ReRe8W4 cuboctahedra. There are six shorter (2.79 Å) and six longer (2.80 Å) W–Re bond lengths. Re is bonded to four equivalent W and eight equivalent Re atoms to form distorted ReRe8W4 cuboctahedra that share corners with four equivalent WRe12 cuboctahedra, corners with fourteen equivalent ReRe8W4 cuboctahedra, edges with six equivalent WRe12 cuboctahedra, edges with twelve equivalent ReRe8W4 cuboctahedra, faces with four equivalent WRe12 cuboctahedra, and faces with sixteen equivalent ReRe8W4 cuboctahedra. There are six shorter (2.79 Å) and two longer (2.80 Å) Re–Re bond lengths.

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Materials Data on Re3Si by Materials Project

Re3Si is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Re is bonded to eight equivalent Re and four equivalent Si atoms to form ReRe8Si4 cuboctahedra that share corners with four equivalent SiRe12 cuboctahedra, corners with fourteen equivalent ReRe8Si4 cuboctahedra, edges with six equivalent SiRe12 cuboctahedra, edges with twelve equivalent ReRe8Si4 cuboctahedra, faces with four equivalent SiRe12 cuboctahedra, and faces with sixteen equivalent ReRe8Si4 cuboctahedra. There are a spread of Re–Re bond distances ranging from 2.69–2.81 Å. There are two shorter (2.70 Å) and two longer (2.75 Å) Re–Si bond lengths. Si is bonded to twelve equivalent Re atoms to form SiRe12 cuboctahedra that share corners with six equivalent SiRe12 cuboctahedra, corners with twelve equivalent ReRe8Si4 cuboctahedra, edges with eighteen equivalent ReRe8Si4 cuboctahedra, faces with eight equivalent SiRe12 cuboctahedra, and faces with twelve equivalent ReRe8Si4 cuboctahedra.

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Materials Data on Re3Bi by Materials Project

Re3Bi crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Re is bonded in a 10-coordinate geometry to six equivalent Re and four equivalent Bi atoms. There are a spread of Re–Re bond distances ranging from 2.64–2.66 Å. There are two shorter (3.09 Å) and two longer (3.27 Å) Re–Bi bond lengths. Bi is bonded in a 12-coordinate geometry to twelve equivalent Re atoms.

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Materials Data on Re3Mo by Materials Project

MoRe3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mo is bonded to twelve equivalent Re atoms to form MoRe12 cuboctahedra that share corners with six equivalent MoRe12 cuboctahedra, corners with twelve equivalent ReRe8Mo4 cuboctahedra, edges with eighteen equivalent ReRe8Mo4 cuboctahedra, faces with eight equivalent MoRe12 cuboctahedra, and faces with twelve equivalent ReRe8Mo4 cuboctahedra. All Mo–Re bond lengths are 2.79 Å. Re is bonded to four equivalent Mo and eight equivalent Re atoms to form ReRe8Mo4 cuboctahedra that share corners with four equivalent MoRe12 cuboctahedra, corners with fourteen equivalent ReRe8Mo4 cuboctahedra, edges with six equivalent MoRe12 cuboctahedra, edges with twelve equivalent ReRe8Mo4 cuboctahedra, faces with four equivalent MoRe12 cuboctahedra, and faces with sixteen equivalent ReRe8Mo4 cuboctahedra. There are a spread of Re–Re bond distances ranging from 2.78–2.81 Å.

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Materials Data on NaEr(ReO5)4 by Materials Project

NaEr(ReO5)4 crystallizes in the tetragonal P-4n2 space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.56 Å) and four longer (2.65 Å) Na–O bond lengths. Er is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.27 Å) and four longer (2.38 Å) Er–O bond lengths. Re is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.74 Å) and one longer (1.81 Å) Re–O bond length. 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 distorted single-bond geometry to one Na and one Re atom. In the third O site, O is bonded in a single-bond geometry to one Er atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one Re atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Er and one Re atom.

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Materials Data on TaReSi by Materials Project

TaReSi crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ta is bonded in a 11-coordinate geometry to six equivalent Re and five Si atoms. There are two shorter (2.86 Å) and four longer (2.94 Å) Ta–Re bond lengths. There are four shorter (2.67 Å) and one longer (2.77 Å) Ta–Si bond lengths. Re is bonded in a 10-coordinate geometry to six equivalent Ta and four Si atoms. There are two shorter (2.43 Å) and two longer (2.59 Å) Re–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to three equivalent Ta and six equivalent Re atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ta and three equivalent Re atoms.

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Materials Data on HfReSi by Materials Project

HfReSi crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Hf is bonded in a 11-coordinate geometry to six equivalent Re and five Si atoms. There are two shorter (2.91 Å) and four longer (3.00 Å) Hf–Re bond lengths. There are four shorter (2.72 Å) and one longer (2.82 Å) Hf–Si bond lengths. Re is bonded in a 10-coordinate geometry to six equivalent Hf and four Si atoms. There are two shorter (2.47 Å) and two longer (2.63 Å) Re–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to three equivalent Hf and six equivalent Re atoms. In the second Si site, Si is bonded in a 6-coordinate geometry to six equivalent Hf and three equivalent Re atoms.

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Materials Data on RePt by Materials Project

PtRe crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Re is bonded to six equivalent Re and six equivalent Pt atoms to form distorted ReRe6Pt6 cuboctahedra that share corners with eighteen equivalent ReRe6Pt6 cuboctahedra, edges with six equivalent ReRe6Pt6 cuboctahedra, edges with twelve equivalent PtRe6Pt6 cuboctahedra, faces with eight equivalent ReRe6Pt6 cuboctahedra, and faces with twelve equivalent PtRe6Pt6 cuboctahedra. All Re–Re bond lengths are 2.79 Å. All Re–Pt bond lengths are 2.77 Å. Pt is bonded to six equivalent Re and six equivalent Pt atoms to form distorted PtRe6Pt6 cuboctahedra that share corners with eighteen equivalent PtRe6Pt6 cuboctahedra, edges with six equivalent PtRe6Pt6 cuboctahedra, edges with twelve equivalent ReRe6Pt6 cuboctahedra, faces with eight equivalent PtRe6Pt6 cuboctahedra, and faces with twelve equivalent ReRe6Pt6 cuboctahedra. All Pt–Pt bond lengths are 2.79 Å.

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Materials Data on FeRe3 by Materials Project

Re3Fe is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Re is bonded to eight equivalent Re and four equivalent Fe atoms to form ReFe4Re8 cuboctahedra that share corners with four equivalent FeRe12 cuboctahedra, corners with fourteen equivalent ReFe4Re8 cuboctahedra, edges with six equivalent FeRe12 cuboctahedra, edges with twelve equivalent ReFe4Re8 cuboctahedra, faces with four equivalent FeRe12 cuboctahedra, and faces with sixteen equivalent ReFe4Re8 cuboctahedra. There are a spread of Re–Re bond distances ranging from 2.70–2.74 Å. There are two shorter (2.69 Å) and two longer (2.72 Å) Re–Fe bond lengths. Fe is bonded to twelve equivalent Re atoms to form FeRe12 cuboctahedra that share corners with six equivalent FeRe12 cuboctahedra, corners with twelve equivalent ReFe4Re8 cuboctahedra, edges with eighteen equivalent ReFe4Re8 cuboctahedra, faces with eight equivalent FeRe12 cuboctahedra, and faces with twelve equivalent ReFe4Re8 cuboctahedra.

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Materials Data on Re6Se8O7F6 by Materials Project

(Re3Se4OF3)4(O2)5 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules; four trioxidane molecules; and two Re3Se4OF3 sheets oriented in the (1, 0, 0) direction. In each Re3Se4OF3 sheet, there are three inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded in a distorted single-bond geometry to three Se2- and one F1- atom. There are a spread of Re–Se bond distances ranging from 2.46–2.55 Å. The Re–F bond length is 1.94 Å. In the second Re6+ site, Re6+ is bonded in a distorted single-bond geometry to three Se2- and one F1- atom. There are a spread of Re–Se bond distances ranging from 2.58–2.67 Å. The Re–F bond length is 1.94 Å. In the third Re6+ site, Re6+ is bonded in a distorted single-bond geometry to three Se2- and one F1- atom. There are a spread of Re–Se bond distances ranging from 2.48–2.60 Å. The Re–F bond length is 1.94 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 9-coordinate geometry to three Re6+ atoms. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to three Re6+ and one F1- atom. The Se–F bond length is 3.24 Å. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to one O2- atom. The Se–O bond length is 1.68 Å. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Re6+ and one O2- atom. The Se–O bond length is 3.14 Å. O2- is bonded in a single-bond geometry to two Se2- atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Re6+ and one Se2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Re6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Re6+ atom.

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Materials Data on ReIr by Materials Project

ReIr crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Re is bonded to six equivalent Re and six equivalent Ir atoms to form distorted ReRe6Ir6 cuboctahedra that share corners with eighteen equivalent ReRe6Ir6 cuboctahedra, edges with six equivalent ReRe6Ir6 cuboctahedra, edges with twelve equivalent IrRe6Ir6 cuboctahedra, faces with eight equivalent ReRe6Ir6 cuboctahedra, and faces with twelve equivalent IrRe6Ir6 cuboctahedra. All Re–Re bond lengths are 2.78 Å. All Re–Ir bond lengths are 2.73 Å. Ir is bonded to six equivalent Re and six equivalent Ir atoms to form distorted IrRe6Ir6 cuboctahedra that share corners with eighteen equivalent IrRe6Ir6 cuboctahedra, edges with six equivalent IrRe6Ir6 cuboctahedra, edges with twelve equivalent ReRe6Ir6 cuboctahedra, faces with eight equivalent IrRe6Ir6 cuboctahedra, and faces with twelve equivalent ReRe6Ir6 cuboctahedra. All Ir–Ir bond lengths are 2.78 Å.

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Materials Data on Re3Se4O3 by Materials Project

Re3Se4O3 is Copper structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of four Re3Se4O3 clusters. Re+4.67+ is bonded in a distorted single-bond geometry to four Se2- and one O2- atom. There are two shorter (2.53 Å) and two longer (2.54 Å) Re–Se bond lengths. The Re–O bond length is 1.70 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Re+4.67+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Re+4.67+ atoms. O2- is bonded in a single-bond geometry to one Re+4.67+ atom.

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Materials Data on Re3Ir by Materials Project

Re3Ir is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Re is bonded to eight equivalent Re and four equivalent Ir atoms to form ReRe8Ir4 cuboctahedra that share corners with twelve equivalent ReRe8Ir4 cuboctahedra, edges with eight equivalent IrRe12 cuboctahedra, edges with sixteen equivalent ReRe8Ir4 cuboctahedra, faces with four equivalent IrRe12 cuboctahedra, and faces with fourteen equivalent ReRe8Ir4 cuboctahedra. All Re–Re bond lengths are 2.76 Å. All Re–Ir bond lengths are 2.76 Å. Ir is bonded to twelve equivalent Re atoms to form IrRe12 cuboctahedra that share corners with twelve equivalent IrRe12 cuboctahedra, edges with twenty-four equivalent ReRe8Ir4 cuboctahedra, faces with six equivalent IrRe12 cuboctahedra, and faces with twelve equivalent ReRe8Ir4 cuboctahedra.

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Materials Data on CaRe3(Se2O3)2 by Materials Project

CaRe3(Se2O3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.63 Å. There are three inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded in a distorted single-bond geometry to four Se2- and one O2- atom. There are a spread of Re–Se bond distances ranging from 2.49–2.63 Å. The Re–O bond length is 1.78 Å. In the second Re6+ site, Re6+ is bonded in a distorted single-bond geometry to four Se2- and one O2- atom. There are a spread of Re–Se bond distances ranging from 2.49–2.63 Å. The Re–O bond length is 1.78 Å. In the third Re6+ site, Re6+ is bonded in a distorted single-bond geometry to four Se2- and one O2- atom. There are a spread of Re–Se bond distances ranging from 2.49–2.63 Å. The Re–O bond length is 1.78 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re6+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Re6+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Re6+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Re6+ atoms. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Ca2+ and one Re6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Ca2+ and one Re6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ca2+ and one Re6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one O2- atom. The O–O bond length is 1.35 Å. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one O2- atom. The O–O bond length is 1.36 Å. In the sixth O2- site, O2- is bonded in a distorted L-shaped geometry to one Ca2+ and one O2- atom. The O–O bond length is 1.32 Å.

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Materials Data on ZrReSi by Materials Project

ZrReSi crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Zr is bonded in a 11-coordinate geometry to six equivalent Re and five Si atoms. There are two shorter (2.95 Å) and four longer (3.02 Å) Zr–Re bond lengths. There are four shorter (2.74 Å) and one longer (2.84 Å) Zr–Si bond lengths. Re is bonded in a 10-coordinate geometry to six equivalent Zr and four Si atoms. There are two shorter (2.48 Å) and two longer (2.66 Å) Re–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to three equivalent Zr and six equivalent Re atoms. In the second Si site, Si is bonded in a 6-coordinate geometry to six equivalent Zr and three equivalent Re atoms.

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Materials Data on LiReO5 by Materials Project

LiReO5 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one LiReO5 sheet oriented in the (0, 0, 1) direction. Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share corners with three equivalent ReO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.96–2.20 Å. Re is bonded to four O atoms to form ReO4 tetrahedra that share corners with three equivalent LiO5 trigonal bipyramids. There are a spread of Re–O bond distances ranging from 1.73–1.79 Å. There are five inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Li atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li and 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 150 degrees geometry to one Li and one Re atom. In the fifth O site, O is bonded in a single-bond geometry to one Re atom.

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Materials Data on NaLu(ReO5)4 by Materials Project

NaLu(ReO5)4 crystallizes in the tetragonal P-4n2 space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.58 Å) and four longer (2.65 Å) Na–O bond lengths. Lu is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.23 Å) and four longer (2.36 Å) Lu–O bond lengths. Re is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.74 Å) and one longer (1.81 Å) Re–O bond length. 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 distorted single-bond geometry to one Na and one Re atom. In the third O site, O is bonded in a single-bond geometry to one Lu atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one Re atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Lu and one Re atom.

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