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DOE OSTI2020

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.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Re3W by Materials Project

Re3W is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. W is bonded to twelve Re atoms to form WRe12 cuboctahedra that share corners with four equivalent WRe12 cuboctahedra, corners with eight equivalent ReRe8W4 cuboctahedra, edges with eight equivalent WRe12 cuboctahedra, edges with sixteen equivalent ReRe8W4 cuboctahedra, faces with four equivalent WRe12 cuboctahedra, and faces with fourteen ReRe8W4 cuboctahedra. There are eight shorter (2.79 Å) and four longer (2.80 Å) W–Re bond lengths. There are two inequivalent Re sites. In the first Re site, Re is bonded to four equivalent W and eight Re atoms to form distorted ReRe8W4 cuboctahedra that share corners with twelve equivalent ReRe8W4 cuboctahedra, edges with eight equivalent WRe12 cuboctahedra, edges with sixteen ReRe8W4 cuboctahedra, faces with four equivalent WRe12 cuboctahedra, and faces with fourteen ReRe8W4 cuboctahedra. There are four shorter (2.79 Å) and four longer (2.80 Å) Re–Re bond lengths. In the second Re site, Re is bonded to four equivalent W and eight equivalent Re atoms to form distorted ReRe8W4 cuboctahedra that share corners with four equivalent ReRe8W4 cuboctahedra, corners with eight equivalent WRe12 cuboctahedra, edges with twenty-four ReRe8W4 cuboctahedra, faces with six equivalent WRe12 cuboctahedra, and faces with twelve ReRe8W4 cuboctahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on ReW2 by Materials Project

W2Re crystallizes in the orthorhombic Fmmm space group. The structure is one-dimensional and consists of four W2Re ribbons oriented in the (1, 0, 0) direction. W is bonded in a 8-coordinate geometry to two equivalent Re atoms. Both W–Re bond lengths are 2.74 Å. Re is bonded in a 4-coordinate geometry to four equivalent W atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on ReW4 by Materials Project

W4Re crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent W sites. In the first W site, W is bonded in a 8-coordinate geometry to two equivalent W and two equivalent Re atoms. Both W–W bond lengths are 2.75 Å. Both W–Re bond lengths are 2.74 Å. In the second W site, W is bonded in a distorted body-centered cubic geometry to eight W atoms. All W–W bond lengths are 2.75 Å. Re is bonded in a 4-coordinate geometry to four equivalent W atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on ReW3 by Materials Project

W3Re crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. W is bonded in a 6-coordinate geometry to two equivalent W and four equivalent Re atoms. Both W–W bond lengths are 2.53 Å. All W–Re bond lengths are 2.83 Å. Re is bonded to twelve equivalent W atoms to form a mixture of edge and face-sharing ReW12 cuboctahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on ReW3 by Materials Project

W3Re crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent W sites. In the first W site, W is bonded in a 8-coordinate geometry to two equivalent W and two equivalent Re atoms. Both W–W bond lengths are 2.75 Å. Both W–Re bond lengths are 2.74 Å. In the second W site, W is bonded in a distorted body-centered cubic geometry to eight W atoms. All W–W bond lengths are 2.74 Å. Re is bonded in a 4-coordinate geometry to four equivalent W atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Re2W by Materials Project

WRe2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. W is bonded in a 12-coordinate geometry to four equivalent W and twelve Re atoms. There are one shorter (3.07 Å) and three longer (3.17 Å) W–W bond lengths. There are six shorter (2.99 Å) and six longer (3.02 Å) W–Re bond lengths. There are two inequivalent Re sites. In the first Re site, Re is bonded to six equivalent W and six equivalent Re atoms to form a mixture of face, edge, and corner-sharing ReRe6W6 cuboctahedra. All Re–Re bond lengths are 2.60 Å. In the second Re site, Re is bonded to six equivalent W and six Re atoms to form a mixture of face, edge, and corner-sharing ReRe6W6 cuboctahedra. There are two shorter (2.48 Å) and two longer (2.66 Å) Re–Re bond lengths.

36 MATERIALS SCIENCE↗