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DOE OSTI2020

Materials Data on AlTc2Pb by Materials Project

Tc2AlPb crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Tc sites. In the first Tc site, Tc is bonded to four equivalent Tc and four equivalent Pb atoms to form distorted edge-sharing TcTc4Pb4 tetrahedra. All Tc–Tc bond lengths are 2.82 Å. All Tc–Pb bond lengths are 2.82 Å. In the second Tc site, Tc is bonded in a 4-coordinate geometry to four equivalent Tc, four equivalent Al, and six equivalent Pb atoms. All Tc–Al bond lengths are 2.82 Å. All Tc–Pb bond lengths are 3.25 Å. Al is bonded in a distorted body-centered cubic geometry to four equivalent Tc and four equivalent Pb atoms. All Al–Pb bond lengths are 2.82 Å. Pb is bonded in a distorted body-centered cubic geometry to ten Tc and four equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tc3Ru by Materials Project

Tc3Ru is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Tc+1.67- sites. In the first Tc+1.67- site, Tc+1.67- is bonded to eight equivalent Tc+1.67- and four equivalent Ru5+ atoms to form distorted TcTc8Ru4 cuboctahedra that share corners with four equivalent RuTc12 cuboctahedra, corners with fourteen equivalent TcTc8Ru4 cuboctahedra, edges with six equivalent RuTc12 cuboctahedra, edges with twelve equivalent TcTc8Ru4 cuboctahedra, faces with four equivalent RuTc12 cuboctahedra, and faces with sixteen TcTc8Ru4 cuboctahedra. There are a spread of Tc–Tc bond distances ranging from 2.69–2.79 Å. There are two shorter (2.71 Å) and two longer (2.76 Å) Tc–Ru bond lengths. In the second Tc+1.67- site, Tc+1.67- is bonded to eight equivalent Tc+1.67- and four equivalent Ru5+ atoms to form distorted TcTc8Ru4 cuboctahedra that share corners with four equivalent RuTc12 cuboctahedra, corners with fourteen TcTc8Ru4 cuboctahedra, edges with six equivalent RuTc12 cuboctahedra, edges with twelve equivalent TcTc8Ru4 cuboctahedra, faces with four equivalent RuTc12 cuboctahedra, and faces with sixteen TcTc8Ru4 cuboctahedra. There are a spread of Tc–Tc bond distances ranging from 2.69–2.79 Å. There are two shorter (2.71 Å) and two longer (2.76 Å) Tc–Ru bond lengths. Ru5+ is bonded to twelve Tc+1.67- atoms to form RuTc12 cuboctahedra that share corners with six equivalent RuTc12 cuboctahedra, corners with twelve TcTc8Ru4 cuboctahedra, edges with eighteen TcTc8Ru4 cuboctahedra, faces with eight equivalent RuTc12 cuboctahedra, and faces with twelve TcTc8Ru4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tc3Pt by Materials Project

Tc3Pt is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Tc+1.67- sites. In the first Tc+1.67- site, Tc+1.67- is bonded to eight Tc+1.67- and four equivalent Pt5+ atoms to form distorted TcTc8Pt4 cuboctahedra that share corners with four equivalent PtTc12 cuboctahedra, corners with fourteen TcTc8Pt4 cuboctahedra, edges with six equivalent PtTc12 cuboctahedra, edges with twelve TcTc8Pt4 cuboctahedra, faces with four equivalent PtTc12 cuboctahedra, and faces with sixteen TcTc8Pt4 cuboctahedra. There are a spread of Tc–Tc bond distances ranging from 2.65–2.91 Å. There are two shorter (2.77 Å) and two longer (2.78 Å) Tc–Pt bond lengths. In the second Tc+1.67- site, Tc+1.67- is bonded to eight Tc+1.67- and four equivalent Pt5+ atoms to form distorted TcTc8Pt4 cuboctahedra that share corners with four equivalent PtTc12 cuboctahedra, corners with fourteen TcTc8Pt4 cuboctahedra, edges with six equivalent PtTc12 cuboctahedra, edges with twelve TcTc8Pt4 cuboctahedra, faces with four equivalent PtTc12 cuboctahedra, and faces with sixteen TcTc8Pt4 cuboctahedra. Both Tc–Tc bond lengths are 2.68 Å. There are two shorter (2.77 Å) and two longer (2.78 Å) Tc–Pt bond lengths. Pt5+ is bonded to twelve Tc+1.67- atoms to form PtTc12 cuboctahedra that share corners with six equivalent PtTc12 cuboctahedra, corners with twelve TcTc8Pt4 cuboctahedra, edges with eighteen TcTc8Pt4 cuboctahedra, faces with eight equivalent PtTc12 cuboctahedra, and faces with twelve TcTc8Pt4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tc3Sn by Materials Project

Tc3Sn is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Tc+1.33- sites. In the first Tc+1.33- site, Tc+1.33- is bonded to eight Tc+1.33- and four equivalent Sn4+ atoms to form TcTc8Sn4 cuboctahedra that share corners with four equivalent SnTc12 cuboctahedra, corners with fourteen TcTc8Sn4 cuboctahedra, edges with six equivalent SnTc12 cuboctahedra, edges with twelve TcTc8Sn4 cuboctahedra, faces with four equivalent SnTc12 cuboctahedra, and faces with sixteen TcTc8Sn4 cuboctahedra. There are a spread of Tc–Tc bond distances ranging from 2.80–2.86 Å. All Tc–Sn bond lengths are 2.83 Å. In the second Tc+1.33- site, Tc+1.33- is bonded to eight Tc+1.33- and four equivalent Sn4+ atoms to form TcTc8Sn4 cuboctahedra that share corners with four equivalent SnTc12 cuboctahedra, corners with fourteen TcTc8Sn4 cuboctahedra, edges with six equivalent SnTc12 cuboctahedra, edges with twelve TcTc8Sn4 cuboctahedra, faces with four equivalent SnTc12 cuboctahedra, and faces with sixteen TcTc8Sn4 cuboctahedra. Both Tc–Tc bond lengths are 2.81 Å. All Tc–Sn bond lengths are 2.83 Å. Sn4+ is bonded to twelve Tc+1.33- atoms to form SnTc12 cuboctahedra that share corners with six equivalent SnTc12 cuboctahedra, corners with twelve TcTc8Sn4 cuboctahedra, edges with eighteen TcTc8Sn4 cuboctahedra, faces with eight equivalent SnTc12 cuboctahedra, and faces with twelve TcTc8Sn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al4Tc by Materials Project

TcAl4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Tc sites. In the first Tc site, Tc is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Tc–Al bond distances ranging from 2.50–2.83 Å. In the second Tc site, Tc is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Tc–Al bond distances ranging from 2.47–2.84 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 1-coordinate geometry to four Tc and one Al atom. The Al–Al bond length is 2.83 Å. In the second Al site, Al is bonded in a 1-coordinate geometry to four Tc and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.68–3.06 Å. In the third Al site, Al is bonded in a distorted linear geometry to two Tc and three Al atoms. The Al–Al bond length is 2.80 Å. In the fourth Al site, Al is bonded in a 3-coordinate geometry to three Tc and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.97 Å. In the fifth Al site, Al is bonded in a 3-coordinate geometry to three Tc and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–2.95 Å. In the sixth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Tc and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.79 Å. In the seventh Al site, Al is bonded in a 11-coordinate geometry to two equivalent Tc and nine Al atoms. Both Al–Al bond lengths are 2.60 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tc3Os by Materials Project

Tc3Os crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Tc+2.33- sites. In the first Tc+2.33- site, Tc+2.33- is bonded to twelve Tc+2.33- atoms to form a mixture of face, edge, and corner-sharing TcTc12 cuboctahedra. There are six shorter (2.72 Å) and six longer (2.76 Å) Tc–Tc bond lengths. In the second Tc+2.33- site, Tc+2.33- is bonded to nine Tc+2.33- and three equivalent Os7+ atoms to form distorted TcTc9Os3 cuboctahedra that share corners with eighteen equivalent TcTc9Os3 cuboctahedra, edges with twelve TcTc12 cuboctahedra, and faces with fourteen TcTc12 cuboctahedra. All Tc–Tc bond lengths are 2.76 Å. All Tc–Os bond lengths are 2.70 Å. Os7+ is bonded in a 6-coordinate geometry to six equivalent Tc+2.33- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErTc2 by Materials Project

ErTc2 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 Tc atoms. There are a spread of Er–Tc bond distances ranging from 3.14–3.16 Å. There are two inequivalent Tc sites. In the first Tc site, Tc is bonded to six equivalent Er and six equivalent Tc atoms to form a mixture of edge, corner, and face-sharing TcEr6Tc6 cuboctahedra. All Tc–Tc bond lengths are 2.73 Å. In the second Tc site, Tc is bonded to six equivalent Er and six Tc atoms to form a mixture of edge, corner, and face-sharing TcEr6Tc6 cuboctahedra. There are two shorter (2.60 Å) and two longer (2.76 Å) Tc–Tc bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tc3Pd by Materials Project

Tc3Pd crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Tc+0.67- sites. In the first Tc+0.67- site, Tc+0.67- is bonded to twelve Tc+0.67- atoms to form a mixture of corner, edge, and face-sharing TcTc12 cuboctahedra. There are six shorter (2.71 Å) and six longer (2.75 Å) Tc–Tc bond lengths. In the second Tc+0.67- site, Tc+0.67- is bonded to nine Tc+0.67- and three equivalent Pd2+ atoms to form TcTc9Pd3 cuboctahedra that share corners with eighteen equivalent TcTc9Pd3 cuboctahedra, edges with twelve TcTc12 cuboctahedra, and faces with fourteen TcTc12 cuboctahedra. All Tc–Tc bond lengths are 2.75 Å. All Tc–Pd bond lengths are 2.79 Å. Pd2+ is bonded in a 12-coordinate geometry to six equivalent Tc+0.67- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tc3Pt by Materials Project

Tc3Pt crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Tc+1.67- sites. In the first Tc+1.67- site, Tc+1.67- is bonded to twelve Tc+1.67- atoms to form a mixture of edge, corner, and face-sharing TcTc12 cuboctahedra. There are six shorter (2.71 Å) and six longer (2.76 Å) Tc–Tc bond lengths. In the second Tc+1.67- site, Tc+1.67- is bonded to nine Tc+1.67- and three equivalent Pt5+ atoms to form TcTc9Pt3 cuboctahedra that share corners with eighteen equivalent TcTc9Pt3 cuboctahedra, edges with twelve TcTc12 cuboctahedra, and faces with fourteen TcTc12 cuboctahedra. All Tc–Tc bond lengths are 2.76 Å. All Tc–Pt bond lengths are 2.79 Å. Pt5+ is bonded in a 6-coordinate geometry to six equivalent Tc+1.67- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Tc by Materials Project

K2Tc crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 5-coordinate geometry to five Tc atoms. There are four shorter (3.84 Å) and one longer (3.95 Å) K–Tc bond lengths. In the second K site, K is bonded in a 5-coordinate geometry to five Tc atoms. There are a spread of K–Tc bond distances ranging from 3.79–4.05 Å. In the third K site, K is bonded to four Tc atoms to form a mixture of distorted edge and corner-sharing KTc4 tetrahedra. There are two shorter (3.51 Å) and two longer (3.64 Å) K–Tc bond lengths. In the fourth K site, K is bonded to four Tc atoms to form a mixture of distorted edge and corner-sharing KTc4 tetrahedra. There are a spread of K–Tc bond distances ranging from 3.49–3.70 Å. There are two inequivalent Tc sites. In the first Tc site, Tc is bonded in a 9-coordinate geometry to nine K atoms. In the second Tc site, Tc is bonded in a 9-coordinate geometry to nine K atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyTc2 by Materials Project

DyTc2 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 Tc atoms. There are a spread of Dy–Tc bond distances ranging from 3.15–3.18 Å. There are two inequivalent Tc sites. In the first Tc site, Tc is bonded to six equivalent Dy and six equivalent Tc atoms to form a mixture of edge, face, and corner-sharing TcDy6Tc6 cuboctahedra. All Tc–Tc bond lengths are 2.74 Å. In the second Tc site, Tc is bonded to six equivalent Dy and six Tc atoms to form a mixture of edge, face, and corner-sharing TcDy6Tc6 cuboctahedra. There are two shorter (2.60 Å) and two longer (2.76 Å) Tc–Tc bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmTc2 by Materials Project

TmTc2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tm is bonded in a 12-coordinate geometry to twelve Tc atoms. There are a spread of Tm–Tc bond distances ranging from 3.13–3.15 Å. There are two inequivalent Tc sites. In the first Tc site, Tc is bonded to six equivalent Tm and six equivalent Tc atoms to form a mixture of corner, edge, and face-sharing TcTm6Tc6 cuboctahedra. All Tc–Tc bond lengths are 2.72 Å. In the second Tc site, Tc is bonded to six equivalent Tm and six Tc atoms to form a mixture of corner, edge, and face-sharing TcTm6Tc6 cuboctahedra. There are two shorter (2.58 Å) and two longer (2.76 Å) Tc–Tc bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuTc2 by Materials Project

LuTc2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to twelve Tc atoms. There are nine shorter (3.13 Å) and three longer (3.14 Å) Lu–Tc bond lengths. There are two inequivalent Tc sites. In the first Tc site, Tc is bonded to six equivalent Lu and six equivalent Tc atoms to form a mixture of edge, corner, and face-sharing TcLu6Tc6 cuboctahedra. All Tc–Tc bond lengths are 2.72 Å. In the second Tc site, Tc is bonded to six equivalent Lu and six Tc atoms to form a mixture of edge, corner, and face-sharing TcLu6Tc6 cuboctahedra. There are two shorter (2.58 Å) and two longer (2.75 Å) Tc–Tc bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoTc2 by Materials Project

HoTc2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to twelve Tc atoms. There are a spread of Ho–Tc bond distances ranging from 3.14–3.16 Å. There are two inequivalent Tc sites. In the first Tc site, Tc is bonded to six equivalent Ho and six equivalent Tc atoms to form a mixture of corner, edge, and face-sharing TcHo6Tc6 cuboctahedra. All Tc–Tc bond lengths are 2.73 Å. In the second Tc site, Tc is bonded to six equivalent Ho and six Tc atoms to form a mixture of corner, edge, and face-sharing TcHo6Tc6 cuboctahedra. There are two shorter (2.60 Å) and two longer (2.76 Å) Tc–Tc bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YTc2 by Materials Project

YTc2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to twelve Tc atoms. There are nine shorter (3.16 Å) and three longer (3.17 Å) Y–Tc bond lengths. There are two inequivalent Tc sites. In the first Tc site, Tc is bonded to six equivalent Y and six equivalent Tc atoms to form a mixture of edge, face, and corner-sharing TcY6Tc6 cuboctahedra. All Tc–Tc bond lengths are 2.74 Å. In the second Tc site, Tc is bonded to six equivalent Y and six Tc atoms to form a mixture of edge, face, and corner-sharing TcY6Tc6 cuboctahedra. There are two shorter (2.62 Å) and two longer (2.77 Å) Tc–Tc bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tc3Mo by Materials Project

MoTc3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mo5+ is bonded in a 6-coordinate geometry to six equivalent Tc+1.67- atoms. All Mo–Tc bond lengths are 2.81 Å. There are two inequivalent Tc+1.67- sites. In the first Tc+1.67- site, Tc+1.67- is bonded to twelve Tc+1.67- atoms to form a mixture of corner, edge, and face-sharing TcTc12 cuboctahedra. There are six shorter (2.71 Å) and six longer (2.77 Å) Tc–Tc bond lengths. In the second Tc+1.67- site, Tc+1.67- is bonded to three equivalent Mo5+ and nine Tc+1.67- atoms to form TcTc9Mo3 cuboctahedra that share corners with eighteen equivalent TcTc9Mo3 cuboctahedra, edges with twelve TcTc12 cuboctahedra, and faces with fourteen TcTc12 cuboctahedra. All Tc–Tc bond lengths are 2.77 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tc3Ir by Materials Project

Tc3Ir is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Tc+1.33- sites. In the first Tc+1.33- site, Tc+1.33- is bonded to eight Tc+1.33- and four equivalent Ir4+ atoms to form distorted TcTc8Ir4 cuboctahedra that share corners with four equivalent IrTc12 cuboctahedra, corners with fourteen TcTc8Ir4 cuboctahedra, edges with six equivalent IrTc12 cuboctahedra, edges with twelve TcTc8Ir4 cuboctahedra, faces with four equivalent IrTc12 cuboctahedra, and faces with sixteen TcTc8Ir4 cuboctahedra. There are a spread of Tc–Tc bond distances ranging from 2.68–2.85 Å. There are two shorter (2.73 Å) and two longer (2.77 Å) Tc–Ir bond lengths. In the second Tc+1.33- site, Tc+1.33- is bonded to eight equivalent Tc+1.33- and four equivalent Ir4+ atoms to form distorted TcTc8Ir4 cuboctahedra that share corners with four equivalent IrTc12 cuboctahedra, corners with fourteen TcTc8Ir4 cuboctahedra, edges with six equivalent IrTc12 cuboctahedra, edges with twelve equivalent TcTc8Ir4 cuboctahedra, faces with four equivalent IrTc12 cuboctahedra, and faces with sixteen TcTc8Ir4 cuboctahedra. There are two shorter (2.73 Å) and two longer (2.77 Å) Tc–Ir bond lengths. Ir4+ is bonded to twelve Tc+1.33- atoms to form IrTc12 cuboctahedra that share corners with six equivalent IrTc12 cuboctahedra, corners with twelve equivalent TcTc8Ir4 cuboctahedra, edges with eighteen TcTc8Ir4 cuboctahedra, faces with eight equivalent IrTc12 cuboctahedra, and faces with twelve TcTc8Ir4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tc3As by Materials Project

Tc3As is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Tc+1.67- sites. In the first Tc+1.67- site, Tc+1.67- is bonded to eight Tc+1.67- and four equivalent As5+ atoms to form TcTc8As4 cuboctahedra that share corners with twelve equivalent TcTc8As4 cuboctahedra, edges with eight equivalent TcTc8As4 cuboctahedra, edges with eight equivalent AsTc12 cuboctahedra, faces with four equivalent AsTc12 cuboctahedra, and faces with ten equivalent TcTc8As4 cuboctahedra. There are four shorter (2.66 Å) and four longer (2.80 Å) Tc–Tc bond lengths. All Tc–As bond lengths are 2.80 Å. In the second Tc+1.67- site, Tc+1.67- is bonded in a distorted square co-planar geometry to eight equivalent Tc+1.67- and four equivalent As5+ atoms. All Tc–As bond lengths are 2.66 Å. As5+ is bonded to twelve Tc+1.67- atoms to form AsTc12 cuboctahedra that share corners with four equivalent AsTc12 cuboctahedra, edges with eight equivalent AsTc12 cuboctahedra, edges with sixteen equivalent TcTc8As4 cuboctahedra, faces with four equivalent AsTc12 cuboctahedra, and faces with eight equivalent TcTc8As4 cuboctahedra.

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