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DOE OSTI2020

Materials Data on Ti2ReOs by Materials Project

Ti2ReOs 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 Os atoms. All Ti–Re bond lengths are 2.69 Å. All Ti–Os bond lengths are 2.69 Å. Re is bonded in a distorted body-centered cubic geometry to eight equivalent Ti atoms. Os is bonded in a body-centered cubic geometry to eight equivalent Ti atoms.

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Materials Data on Ti2RePd by Materials Project

Ti2RePd 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 Pd atoms. All Ti–Re bond lengths are 2.72 Å. All Ti–Pd bond lengths are 2.72 Å. Re is bonded in a distorted body-centered cubic geometry to eight equivalent Ti atoms. Pd is bonded in a body-centered cubic geometry to eight equivalent Ti atoms.

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Materials Data on Ti2ReIr by Materials Project

Ti2ReIr 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 Ir atoms. All Ti–Re bond lengths are 2.69 Å. All Ti–Ir bond lengths are 2.69 Å. Re is bonded in a distorted body-centered cubic geometry to eight equivalent Ti atoms. Ir is bonded in a body-centered cubic geometry to eight equivalent Ti atoms.

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Materials Data on Ti2ReNi by Materials Project

Ti2ReNi 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 Ni atoms. All Ti–Re bond lengths are 2.66 Å. All Ti–Ni bond lengths are 2.66 Å. Re is bonded in a body-centered cubic geometry to eight equivalent Ti atoms. Ni is bonded in a body-centered cubic geometry to eight equivalent Ti atoms.

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Materials Data on Ti2RePt by Materials Project

Ti2RePt 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 Pt atoms. All Ti–Re bond lengths are 2.72 Å. All Ti–Pt bond lengths are 2.72 Å. Re is bonded in a distorted body-centered cubic geometry to eight equivalent Ti atoms. Pt is bonded in a body-centered cubic geometry to eight equivalent Ti atoms.

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Materials Data on Hf2ZnRe by Materials Project

Hf2ReZn 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 four equivalent Re and four equivalent Zn atoms. All Hf–Re bond lengths are 2.86 Å. All Hf–Zn bond lengths are 2.86 Å. Re is bonded in a body-centered cubic geometry to eight equivalent Hf atoms. Zn is bonded in a body-centered cubic geometry to eight equivalent Hf atoms.

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Materials Data on Ti2ZnRe by Materials Project

Ti2ReZn 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 Zn atoms. All Ti–Re bond lengths are 2.71 Å. All Ti–Zn bond lengths are 2.71 Å. Re is bonded in a body-centered cubic geometry to eight equivalent Ti atoms. Zn is bonded in a distorted body-centered cubic geometry to eight equivalent Ti atoms.

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Materials Data on ReTeSeCl4 by Materials Project

ReTeSeCl4 crystallizes in the tetragonal I-4 space group. The structure is zero-dimensional and consists of two ReTeSeCl4 clusters. Re7+ is bonded in a 5-coordinate geometry to one Te1-, three equivalent Se2-, and two Cl1- atoms. The Re–Te bond length is 2.79 Å. There are a spread of Re–Se bond distances ranging from 2.45–2.47 Å. There are one shorter (2.49 Å) and one longer (2.50 Å) Re–Cl bond lengths. Te1- is bonded in a 2-coordinate geometry to one Re7+ and four Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 2.38–2.85 Å. Se2- is bonded in a 10-coordinate geometry to three equivalent Re7+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Re7+ and one Te1- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Te1- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Te1- atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Re7+ and one Te1- atom.

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Materials Data on ReTeSCl4 by Materials Project

ReTeSCl4 crystallizes in the tetragonal I-4 space group. The structure is zero-dimensional and consists of two ReTeSCl4 clusters. Re7+ is bonded in a 5-coordinate geometry to one Te1-, three equivalent S2-, and two Cl1- atoms. The Re–Te bond length is 2.78 Å. There are a spread of Re–S bond distances ranging from 2.33–2.35 Å. There are one shorter (2.46 Å) and one longer (2.47 Å) Re–Cl bond lengths. Te1- is bonded in a 2-coordinate geometry to one Re7+ and four Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 2.38–2.88 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Re7+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Re7+ and one Te1- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Te1- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Te1- atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Re7+ and one Te1- atom.

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Materials Data on ReIr3 by Materials Project

ReIr3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Re is bonded to twelve equivalent Ir atoms to form ReIr12 cuboctahedra that share corners with six equivalent ReIr12 cuboctahedra, corners with twelve equivalent IrRe4Ir8 cuboctahedra, edges with eighteen equivalent IrRe4Ir8 cuboctahedra, faces with eight equivalent ReIr12 cuboctahedra, and faces with twelve equivalent IrRe4Ir8 cuboctahedra. There are six shorter (2.71 Å) and six longer (2.77 Å) Re–Ir bond lengths. Ir is bonded to four equivalent Re and eight equivalent Ir atoms to form distorted IrRe4Ir8 cuboctahedra that share corners with four equivalent ReIr12 cuboctahedra, corners with fourteen equivalent IrRe4Ir8 cuboctahedra, edges with six equivalent ReIr12 cuboctahedra, edges with twelve equivalent IrRe4Ir8 cuboctahedra, faces with four equivalent ReIr12 cuboctahedra, and faces with sixteen equivalent IrRe4Ir8 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.72–2.78 Å.

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Materials Data on ReRh3 by Materials Project

ReRh3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Re is bonded to twelve equivalent Rh atoms to form ReRh12 cuboctahedra that share corners with six equivalent ReRh12 cuboctahedra, corners with twelve equivalent RhRe4Rh8 cuboctahedra, edges with eighteen equivalent RhRe4Rh8 cuboctahedra, faces with eight equivalent ReRh12 cuboctahedra, and faces with twelve equivalent RhRe4Rh8 cuboctahedra. There are six shorter (2.69 Å) and six longer (2.76 Å) Re–Rh bond lengths. Rh is bonded to four equivalent Re and eight equivalent Rh atoms to form distorted RhRe4Rh8 cuboctahedra that share corners with four equivalent ReRh12 cuboctahedra, corners with fourteen equivalent RhRe4Rh8 cuboctahedra, edges with six equivalent ReRh12 cuboctahedra, edges with twelve equivalent RhRe4Rh8 cuboctahedra, faces with four equivalent ReRh12 cuboctahedra, and faces with sixteen equivalent RhRe4Rh8 cuboctahedra. There are a spread of Rh–Rh bond distances ranging from 2.71–2.79 Å.

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Materials Data on V2ReW by Materials Project

V2WRe is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. V is bonded in a body-centered cubic geometry to four equivalent W and four equivalent Re atoms. All V–W bond lengths are 2.65 Å. All V–Re bond lengths are 2.65 Å. W is bonded in a body-centered cubic geometry to eight equivalent V atoms. Re is bonded in a distorted body-centered cubic geometry to eight equivalent V atoms.

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Materials Data on Ti2ReRu by Materials Project

Ti2ReRu 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 Ru atoms. All Ti–Re bond lengths are 2.69 Å. All Ti–Ru bond lengths are 2.69 Å. Re is bonded in a distorted body-centered cubic geometry to eight equivalent Ti atoms. Ru is bonded in a body-centered cubic geometry to eight equivalent Ti atoms.

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Materials Data on Hf2ReTc by Materials Project

Hf2ReTc 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 four equivalent Re and four equivalent Tc atoms. All Hf–Re bond lengths are 2.83 Å. All Hf–Tc bond lengths are 2.83 Å. Re is bonded in a body-centered cubic geometry to eight equivalent Hf atoms. Tc is bonded in a body-centered cubic geometry to eight equivalent Hf atoms.

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Materials Data on Pa3Re by Materials Project

Pa3Re is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pa is bonded to eight equivalent Pa and four equivalent Re atoms to form distorted PaPa8Re4 cuboctahedra that share corners with four equivalent RePa12 cuboctahedra, corners with fourteen equivalent PaPa8Re4 cuboctahedra, edges with six equivalent RePa12 cuboctahedra, edges with twelve equivalent PaPa8Re4 cuboctahedra, faces with four equivalent RePa12 cuboctahedra, and faces with sixteen equivalent PaPa8Re4 cuboctahedra. There are a spread of Pa–Pa bond distances ranging from 2.92–3.30 Å. There are two shorter (3.10 Å) and two longer (3.18 Å) Pa–Re bond lengths. Re is bonded to twelve equivalent Pa atoms to form RePa12 cuboctahedra that share corners with six equivalent RePa12 cuboctahedra, corners with twelve equivalent PaPa8Re4 cuboctahedra, edges with eighteen equivalent PaPa8Re4 cuboctahedra, faces with eight equivalent RePa12 cuboctahedra, and faces with twelve equivalent PaPa8Re4 cuboctahedra.

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Materials Data on Re2C by Materials Project

Re2C is Molybdenite structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two Re2C sheets oriented in the (0, 0, 1) direction. Re is bonded in a 3-coordinate geometry to three equivalent C atoms. All Re–C bond lengths are 2.17 Å. C is bonded to six equivalent Re atoms to form distorted edge-sharing CRe6 pentagonal pyramids.

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Materials Data on ReTe by Materials Project

ReTe crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Re is bonded in a 4-coordinate geometry to four equivalent Te atoms. There are three shorter (2.61 Å) and one longer (2.65 Å) Re–Te bond lengths. Te is bonded in a 4-coordinate geometry to four equivalent Re atoms.

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Materials Data on ReAg3 by Materials Project

ReAg3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Re is bonded to twelve equivalent Ag atoms to form ReAg12 cuboctahedra that share corners with six equivalent ReAg12 cuboctahedra, corners with twelve equivalent AgRe4Ag8 cuboctahedra, edges with eighteen equivalent AgRe4Ag8 cuboctahedra, faces with eight equivalent ReAg12 cuboctahedra, and faces with twelve equivalent AgRe4Ag8 cuboctahedra. There are six shorter (2.84 Å) and six longer (2.92 Å) Re–Ag bond lengths. Ag is bonded to four equivalent Re and eight equivalent Ag atoms to form AgRe4Ag8 cuboctahedra that share corners with four equivalent ReAg12 cuboctahedra, corners with fourteen equivalent AgRe4Ag8 cuboctahedra, edges with six equivalent ReAg12 cuboctahedra, edges with twelve equivalent AgRe4Ag8 cuboctahedra, faces with four equivalent ReAg12 cuboctahedra, and faces with sixteen equivalent AgRe4Ag8 cuboctahedra. There are six shorter (2.87 Å) and two longer (2.96 Å) Ag–Ag bond lengths.

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