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DOE OSTI2020

Materials Data on Hf9Re4B by Materials Project

Hf9Re4B 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 B atom. There are a spread of Hf–Re bond distances ranging from 2.93–3.05 Å. The Hf–B bond length is 2.56 Å. In the second Hf site, Hf is bonded in a distorted T-shaped geometry to two equivalent Re and one B atom. Both Hf–Re bond lengths are 2.83 Å. The Hf–B bond length is 3.02 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 (2.80 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. B is bonded in a 6-coordinate geometry to nine Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErRe2 by Materials Project

ErRe2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to twelve Re atoms. There are a spread of Er–Re bond distances ranging from 3.14–3.18 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded to six equivalent Er and six equivalent Re atoms to form a mixture of edge, corner, and face-sharing ReEr6Re6 cuboctahedra. All Re–Re bond lengths are 2.73 Å. In the second Re site, Re is bonded to six equivalent Er and six Re atoms to form a mixture of edge, corner, and face-sharing ReEr6Re6 cuboctahedra. There are two shorter (2.63 Å) and two longer (2.80 Å) Re–Re bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyRe2 by Materials Project

DyRe2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to twelve Re atoms. There are a spread of Dy–Re bond distances ranging from 3.16–3.19 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded to six equivalent Dy and six equivalent Re atoms to form a mixture of edge, corner, and face-sharing ReDy6Re6 cuboctahedra. All Re–Re bond lengths are 2.74 Å. In the second Re site, Re is bonded to six equivalent Dy and six Re atoms to form a mixture of edge, corner, and face-sharing ReDy6Re6 cuboctahedra. There are two shorter (2.64 Å) and two longer (2.80 Å) Re–Re bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re3Rh by Materials Project

Re3Rh 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 RhRe6Rh6 cuboctahedra, edges with eighteen ReRe12 cuboctahedra, faces with two equivalent RhRe6Rh6 cuboctahedra, and faces with eighteen ReRe12 cuboctahedra. There are six shorter (2.74 Å) and six longer (2.78 Å) Re–Re bond lengths. In the second Re site, Re is bonded to nine Re and three equivalent Rh atoms to form distorted ReRe9Rh3 cuboctahedra that share corners with eighteen equivalent ReRe9Rh3 cuboctahedra, edges with six equivalent RhRe6Rh6 cuboctahedra, edges with twelve ReRe12 cuboctahedra, faces with six equivalent RhRe6Rh6 cuboctahedra, and faces with fourteen ReRe12 cuboctahedra. All Re–Re bond lengths are 2.78 Å. All Re–Rh bond lengths are 2.73 Å. Rh is bonded to six equivalent Re and six equivalent Rh atoms to form distorted RhRe6Rh6 cuboctahedra that share corners with six equivalent RhRe6Rh6 cuboctahedra, corners with twelve equivalent ReRe12 cuboctahedra, edges with six equivalent RhRe6Rh6 cuboctahedra, edges with twelve equivalent ReRe9Rh3 cuboctahedra, faces with six equivalent RhRe6Rh6 cuboctahedra, and faces with fourteen ReRe12 cuboctahedra. All Rh–Rh bond lengths are 2.78 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf9Re4P by Materials Project

Hf9Re4P 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 P atom. There are a spread of Hf–Re bond distances ranging from 2.89–3.07 Å. The Hf–P bond length is 2.67 Å. In the second Hf site, Hf is bonded in a distorted T-shaped geometry to two equivalent Re and one P atom. Both Hf–Re bond lengths are 2.88 Å. The Hf–P bond length is 3.05 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 (2.70 Å) and two longer (2.79 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. P is bonded in a 9-coordinate geometry to nine Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrRe2 by Materials Project

PrRe2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to twelve Re atoms. There are three shorter (3.21 Å) and nine longer (3.25 Å) Pr–Re bond lengths. There are two inequivalent Re sites. In the first Re site, Re is bonded to six equivalent Pr and six equivalent Re atoms to form a mixture of corner, edge, and face-sharing RePr6Re6 cuboctahedra. All Re–Re bond lengths are 2.78 Å. In the second Re site, Re is bonded to six equivalent Pr and six Re atoms to form a mixture of corner, edge, and face-sharing RePr6Re6 cuboctahedra. There are two shorter (2.72 Å) and two longer (2.83 Å) Re–Re bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf9Re4Se by Materials Project

Hf9Re4Se 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 Se atom. There are a spread of Hf–Re bond distances ranging from 2.84–3.04 Å. The Hf–Se bond length is 2.75 Å. In the second Hf site, Hf is bonded in a distorted T-shaped geometry to two equivalent Re and one Se atom. Both Hf–Re bond lengths are 2.90 Å. The Hf–Se bond length is 3.16 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded to eight Hf and four Re atoms to form distorted ReHf8Re4 cuboctahedra that share corners with four equivalent ReHf8Re4 cuboctahedra and faces with eight ReHf6Re6 cuboctahedra. There are two shorter (2.72 Å) and two longer (2.87 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. Se is bonded in a 9-coordinate geometry to nine Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdRe2 by Materials Project

NdRe2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to twelve Re atoms. There are three shorter (3.21 Å) and nine longer (3.24 Å) Nd–Re bond lengths. There are two inequivalent Re sites. In the first Re site, Re is bonded to six equivalent Nd and six equivalent Re atoms to form a mixture of corner, edge, and face-sharing ReNd6Re6 cuboctahedra. All Re–Re bond lengths are 2.78 Å. In the second Re site, Re is bonded to six equivalent Nd and six Re atoms to form a mixture of corner, edge, and face-sharing ReNd6Re6 cuboctahedra. There are two shorter (2.70 Å) and two longer (2.83 Å) Re–Re bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdRe2 by Materials Project

GdRe2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to twelve Re atoms. There are a spread of Gd–Re bond distances ranging from 3.17–3.20 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded to six equivalent Gd and six equivalent Re atoms to form a mixture of face, edge, and corner-sharing ReGd6Re6 cuboctahedra. All Re–Re bond lengths are 2.74 Å. In the second Re site, Re is bonded to six equivalent Gd and six Re atoms to form a mixture of face, edge, and corner-sharing ReGd6Re6 cuboctahedra. There are two shorter (2.66 Å) and two longer (2.80 Å) Re–Re bond lengths.

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↗
DOE OSTI2020

Materials Data on Hf9Re4O3 by Materials Project

Hf9Re4O3 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 distorted bent 150 degrees geometry to two equivalent Re and two equivalent O atoms. Both Hf–Re bond lengths are 2.83 Å. Both Hf–O bond lengths are 2.25 Å. In the second Hf site, Hf is bonded in a 2-coordinate geometry to four Re and two equivalent O atoms. There are a spread of Hf–Re bond distances ranging from 2.99–3.02 Å. Both Hf–O bond lengths are 2.29 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded to eight Hf and four Re atoms to form distorted ReHf8Re4 cuboctahedra that share corners with four equivalent ReHf8Re4 cuboctahedra, corners with four equivalent OHf6 octahedra, faces with eight ReHf6Re6 cuboctahedra, and faces with four equivalent OHf6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are two shorter (2.68 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 ReHf6Re6 cuboctahedra that share edges with six equivalent OHf6 octahedra and faces with eight ReHf6Re6 cuboctahedra. O is bonded to six Hf atoms to form OHf6 octahedra that share corners with four equivalent ReHf8Re4 cuboctahedra, corners with six equivalent OHf6 octahedra, edges with two equivalent ReHf6Re6 cuboctahedra, and faces with four equivalent ReHf8Re4 cuboctahedra. The corner-sharing octahedra tilt angles range from 36–46°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbRe2 by Materials Project

TbRe2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to twelve Re atoms. There are three shorter (3.16 Å) and nine longer (3.19 Å) Tb–Re bond lengths. There are two inequivalent Re sites. In the first Re site, Re is bonded to six equivalent Tb and six equivalent Re atoms to form a mixture of corner, edge, and face-sharing ReTb6Re6 cuboctahedra. All Re–Re bond lengths are 2.74 Å. In the second Re site, Re is bonded to six equivalent Tb and six Re atoms to form a mixture of corner, edge, and face-sharing ReTb6Re6 cuboctahedra. There are two shorter (2.65 Å) and two longer (2.80 Å) Re–Re bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba10Re3O22 by Materials Project

Ba10Re3O22 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Ba sites. In the first 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 2.74–3.10 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 2.74–2.93 Å. In the third Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.38 Å. In the fourth Ba site, Ba is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.52–3.17 Å. In the fifth 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 2.83–3.22 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in an octahedral geometry to six O atoms. There is two shorter (1.90 Å) and four longer (1.91 Å) Re–O bond length. In the second Re site, Re is bonded in an octahedral geometry to six O atoms. There are a spread of Re–O bond distances ranging from 1.87–1.94 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to four Ba and one Re atom. In the second O site, O is bonded in a distorted single-bond geometry to four Ba and one Re atom. In the third O site, O is bonded to four Ba and one Re atom to form distorted OBa4Re trigonal bipyramids that share corners with two equivalent OBa4Re square pyramids, corners with two equivalent OBa4 tetrahedra, corners with three equivalent OBa4Re trigonal bipyramids, and edges with two equivalent OBa6 octahedra. In the fourth O site, O is bonded in a distorted single-bond geometry to five Ba and one Re atom. In the fifth O site, O is bonded to six Ba atoms to form OBa6 octahedra that share corners with two equivalent OBa6 octahedra, corners with four equivalent OBa4Re square pyramids, an edgeedge with one OBa6 octahedra, edges with two equivalent OBa4Re square pyramids, edges with four equivalent OBa4 tetrahedra, and edges with two equivalent OBa4Re trigonal bipyramids. The corner-sharing octahedral tilt angles are 9°. In the sixth O site, O is bonded to four Ba atoms to form distorted OBa4 tetrahedra that share corners with four equivalent OBa4Re square pyramids, corners with two equivalent OBa4 tetrahedra, corners with two equivalent OBa4Re trigonal bipyramids, edges with four equivalent OBa6 octahedra, and an edgeedge with one OBa4 tetrahedra. In the seventh O site, O is bonded to four Ba and one Re atom to form distorted OBa4Re square pyramids that share corners with two equivalent OBa6 octahedra, corners with two equivalent OBa4Re square pyramids, corners with two equivalent OBa4 tetrahedra, a cornercorner with one OBa4Re trigonal bipyramid, an edgeedge with one OBa6 octahedra, edges with two equivalent OBa4Re square pyramids, and a faceface with one OBa4Re square pyramid. The corner-sharing octahedra tilt angles range from 29–47°. In the eighth O site, O is bonded in a 5-coordinate geometry to four Ba and one Re atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al11Re4 by Materials Project

Al11Re4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Re sites. In the first Re site, Re is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Re–Al bond distances ranging from 2.49–2.78 Å. In the second Re site, Re is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Re–Al bond distances ranging from 2.46–2.78 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 4-coordinate geometry to four Re and one Al atom. The Al–Al bond length is 2.70 Å. In the second Al site, Al is bonded in a 4-coordinate geometry to four Re atoms. In the third Al site, Al is bonded in a linear geometry to two equivalent Re atoms. In the fourth Al site, Al is bonded in a 4-coordinate geometry to four Re and one Al atom. The Al–Al bond length is 2.65 Å. In the fifth Al site, Al is bonded in a 9-coordinate geometry to four Re and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.61–2.78 Å. In the sixth Al site, Al is bonded in a 2-coordinate geometry to three Re and two equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A novel path to runaway electron mitigation via deuterium injection and current-driven MHD instability

Relativistic electron (RE) beams at high current density (low safety factor, qa) yet very low free-electron density accessed with D2 secondary injection in the DIII-D and JET tokamak are found to exhibit large-scale MHD instabilities that benignly terminate the RE beam. In JET, this technique has enabled termination of MA-level RE currents without measurable first-wall heating. This scenario thus offers an unexpected alternate pathway to achieve RE mitigation without collisional dissipation. Benign termination is explained by two synergistic effects. First, during the MHD-driven RE loss events both experiment and MHD orbit-loss modeling supports a significant increase in the wetted area of the RE loss. Second, as previously identified at JET and DIII-D, the fast kink loss timescale precludes RE beam regeneration and the resulting dangerous conversion of magnetic to RE kinetic energy. During the termination, the RE kinetic energy is lost to the wall, but the current fully transfers to the cold bulk thus enabling benign Ohmic dissipation of the magnetic energy on longer timescales via a conventional current quench. Hydrogenic (D2) secondary injection is found to be the only injected species that enables access to the benign termination. D2 injection: 1) facilitates access to low qa in existing devices (via reduced collisionality & resistivity), 2) minimizes the RE avalanche by ‘purging’ the high-Z atoms from the RE beam, 3) drives recombination of the background plasma, reducing the density and Alfven time, thus accelerating the MHD growth. Furthermore, this phenomenon is found to be accessible when crossing the low qa stability boundary with rising current, falling toroidal field, or contracting minor radius - the latter being the expected scenario for vertically unstable RE beams in ITER. While unexpected, this path scales favorably to fusion-grade tokamaks and offers a novel RE mitigation scenario in principle accessible with the day-one disruption mitigation system (DMS) of ITER.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Materials Data on Re6P13 by Materials Project

Re6P13 is Hausmannite-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Re+3.83+ sites. In the first Re+3.83+ site, Re+3.83+ is bonded to six P+1.77- atoms to form ReP6 octahedra that share corners with seven ReP6 octahedra, corners with five PRe2P2 tetrahedra, and edges with three ReP6 octahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Re–P bond distances ranging from 2.35–2.54 Å. In the second Re+3.83+ site, Re+3.83+ is bonded to six P+1.77- atoms to form distorted ReP6 octahedra that share corners with seven ReP6 octahedra, corners with six PRe2P2 tetrahedra, a cornercorner with one PRe3P trigonal pyramid, and edges with two equivalent ReP6 octahedra. The corner-sharing octahedra tilt angles range from 34–63°. There are a spread of Re–P bond distances ranging from 2.29–2.72 Å. There are five inequivalent P+1.77- sites. In the first P+1.77- site, P+1.77- is bonded to three equivalent Re+3.83+ and one P+1.77- atom to form PRe3P trigonal pyramids that share corners with three equivalent ReP6 octahedra and corners with twelve PRe2P2 tetrahedra. The corner-sharing octahedral tilt angles are 80°. The P–P bond length is 2.20 Å. In the second P+1.77- site, P+1.77- is bonded to two Re+3.83+ and two equivalent P+1.77- atoms to form distorted PRe2P2 tetrahedra that share corners with four ReP6 octahedra, corners with seven PRe2P2 tetrahedra, and a cornercorner with one PRe3P trigonal pyramid. The corner-sharing octahedra tilt angles range from 48–67°. Both P–P bond lengths are 2.16 Å. In the third P+1.77- site, P+1.77- is bonded in a 4-coordinate geometry to four Re+3.83+ atoms. In the fourth P+1.77- site, P+1.77- is bonded to three Re+3.83+ and one P+1.77- atom to form distorted PRe3P tetrahedra that share corners with two ReP6 octahedra, corners with nine PRe2P2 tetrahedra, and corners with two equivalent PRe3P trigonal pyramids. The corner-sharing octahedra tilt angles range from 62–82°. The P–P bond length is 2.27 Å. In the fifth P+1.77- site, P+1.77- is bonded to two Re+3.83+ and two P+1.77- atoms to form distorted PRe2P2 tetrahedra that share corners with five ReP6 octahedra, corners with six PRe2P2 tetrahedra, and a cornercorner with one PRe3P trigonal pyramid. The corner-sharing octahedra tilt angles range from 63–74°. The P–P bond length is 2.30 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc3(ReSi2)2 by Materials Project

Sc3(ReSi2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six Si4- atoms to form a mixture of distorted edge, face, and corner-sharing ScSi6 pentagonal pyramids. There are a spread of Sc–Si bond distances ranging from 2.59–2.84 Å. In the second Sc3+ site, Sc3+ is bonded to six Si4- atoms to form a mixture of edge, face, and corner-sharing ScSi6 pentagonal pyramids. There are a spread of Sc–Si bond distances ranging from 2.79–2.95 Å. In the third Sc3+ site, Sc3+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.80–3.10 Å. There are two inequivalent Re+3.50+ sites. In the first Re+3.50+ site, Re+3.50+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Re–Si bond distances ranging from 2.47–2.72 Å. In the second Re+3.50+ site, Re+3.50+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Re–Si bond distances ranging from 2.45–2.57 Å. There are five inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to six Sc3+, two equivalent Re+3.50+, and two equivalent Si4- atoms. There are one shorter (2.53 Å) and one longer (2.83 Å) Si–Si bond lengths. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to six Sc3+, two equivalent Re+3.50+, and two equivalent Si4- atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to four Sc3+, four Re+3.50+, and one Si4- atom. The Si–Si bond length is 2.48 Å. In the fourth Si4- site, Si4- is bonded in a 1-coordinate geometry to four Sc3+, three Re+3.50+, and two Si4- atoms. The Si–Si bond length is 2.49 Å. In the fifth Si4- site, Si4- is bonded in a 5-coordinate geometry to six Sc3+, two equivalent Re+3.50+, and one Si4- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbRe2SiC by Materials Project

TbRe2SiC crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tb is bonded in a 4-coordinate geometry to three equivalent Si and four C atoms. There are one shorter (3.03 Å) and two longer (3.14 Å) Tb–Si bond lengths. All Tb–C bond lengths are 2.74 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in a single-bond geometry to three equivalent Si and one C atom. There are one shorter (2.49 Å) and two longer (2.51 Å) Re–Si bond lengths. The Re–C bond length is 1.95 Å. In the second Re site, Re is bonded in a single-bond geometry to three equivalent Si and one C atom. There are one shorter (2.48 Å) and two longer (2.50 Å) Re–Si bond lengths. The Re–C bond length is 1.95 Å. Si is bonded in a 9-coordinate geometry to three equivalent Tb and six Re atoms. There are two inequivalent C sites. In the first C site, C is bonded to four equivalent Tb and two equivalent Re atoms to form a mixture of edge and corner-sharing CTb4Re2 octahedra. The corner-sharing octahedral tilt angles are 20°. In the second C site, C is bonded to four equivalent Tb and two equivalent Re atoms to form a mixture of edge and corner-sharing CTb4Re2 octahedra. The corner-sharing octahedral tilt angles are 20°.

36 MATERIALS SCIENCE↗