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DOE OSTI2020

Materials Data on TaTiAlC by Materials Project

TiTaAlC is H-Phase-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ti is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Ti–Al bond lengths are 2.87 Å. All Ti–C bond lengths are 2.12 Å. Ta is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Ta–Al bond lengths are 2.89 Å. All Ta–C bond lengths are 2.18 Å. Al is bonded to three equivalent Ti and three equivalent Ta atoms to form distorted AlTa3Ti3 cuboctahedra that share corners with six CTa6 octahedra, edges with six equivalent AlTa3Ti3 cuboctahedra, and edges with six CTa6 octahedra. The corner-sharing octahedra tilt angles range from 17–19°. There are two inequivalent C sites. In the first C site, C is bonded to six equivalent Ta atoms to form CTa6 octahedra that share corners with six equivalent AlTa3Ti3 cuboctahedra, edges with six equivalent AlTa3Ti3 cuboctahedra, and edges with six equivalent CTa6 octahedra. In the second C site, C is bonded to six equivalent Ti atoms to form CTi6 octahedra that share corners with six equivalent AlTa3Ti3 cuboctahedra, edges with six equivalent AlTa3Ti3 cuboctahedra, and edges with six equivalent CTi6 octahedra.

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DOE OSTI2020

Materials Data on CsLu(TaBr3)6 by Materials Project

CsLu(TaBr3)6 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve Br atoms. There are six shorter (4.07 Å) and six longer (4.14 Å) Cs–Br bond lengths. Lu is bonded in an octahedral geometry to six equivalent Br atoms. All Lu–Br bond lengths are 2.81 Å. Ta is bonded in a 5-coordinate geometry to five Br atoms. There are a spread of Ta–Br bond distances ranging from 2.61–3.02 Å. There are three inequivalent Br sites. In the first Br site, Br is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the second Br site, Br is bonded in a 3-coordinate geometry to one Cs, one Lu, and one Ta atom. In the third Br site, Br is bonded in a 3-coordinate geometry to one Cs and two equivalent Ta atoms.

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DOE OSTI2020

Materials Data on Ta2FeB2 by Materials Project

Ta2FeB2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ta is bonded in a 6-coordinate geometry to four equivalent Fe and six equivalent B atoms. All Ta–Fe bond lengths are 2.71 Å. There are two shorter (2.38 Å) and four longer (2.43 Å) Ta–B bond lengths. Fe is bonded to eight equivalent Ta and four equivalent B atoms to form a mixture of distorted corner and face-sharing FeTa8B4 cuboctahedra. All Fe–B bond lengths are 2.30 Å. B is bonded in a 9-coordinate geometry to six equivalent Ta, two equivalent Fe, and one B atom. The B–B bond length is 1.87 Å.

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DOE OSTI2020

Materials Data on Ta2FeTc by Materials Project

Ta2TcFe crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ta2TcFe ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to one Tc and one Fe atom. The Ta–Tc bond length is 2.22 Å. The Ta–Fe bond length is 2.16 Å. Tc is bonded in a linear geometry to two equivalent Ta atoms. Fe is bonded in a linear geometry to two equivalent Ta atoms.

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Materials Data on ScTaN by Materials Project

ScTaN is MAX Phase-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded to six equivalent N atoms to form edge-sharing ScN6 octahedra. All Sc–N bond lengths are 2.23 Å. In the second Sc site, Sc is bonded to six equivalent Sc and six equivalent Ta atoms to form ScSc6Ta6 cuboctahedra that share corners with six equivalent ScSc6Ta6 cuboctahedra, corners with six equivalent NSc3Ta3 octahedra, edges with six equivalent ScSc6Ta6 cuboctahedra, edges with six equivalent NSc3Ta3 octahedra, and faces with six equivalent ScSc6Ta6 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. All Sc–Sc bond lengths are 3.09 Å. All Sc–Ta bond lengths are 3.10 Å. Ta is bonded in a 3-coordinate geometry to three equivalent Sc and three equivalent N atoms. All Ta–N bond lengths are 2.20 Å. N is bonded to three equivalent Sc and three equivalent Ta atoms to form NSc3Ta3 octahedra that share corners with three equivalent ScSc6Ta6 cuboctahedra, corners with three equivalent NSc3Ta3 octahedra, edges with three equivalent ScSc6Ta6 cuboctahedra, and edges with nine equivalent NSc3Ta3 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on KTa5Pb2O15 by Materials Project

Pb2KTa5O15 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.87–2.99 Å. There are five inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two equivalent PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–36°. There are a spread of Ta–O bond distances ranging from 1.94–2.05 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two equivalent PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are a spread of Ta–O bond distances ranging from 1.96–2.10 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two equivalent PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–35°. There are a spread of Ta–O bond distances ranging from 1.95–2.10 Å. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two equivalent PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–39°. There are a spread of Ta–O bond distances ranging from 1.94–2.05 Å. In the fifth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 14–39°. There are a spread of Ta–O bond distances ranging from 1.92–2.08 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share faces with two equivalent PbO12 cuboctahedra and faces with eight TaO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.67–2.91 Å. In the second Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.48–3.17 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ta5+ and two equivalent Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ta5+ and one Pb2+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ta5+ and one Pb2+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ta5+ and one Pb2+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ and two Pb2+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ and two equivalent Pb2+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ta5+ and one Pb2+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to two Ta5+ and two equivalent Pb2+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to two Ta5+ and two equivalent Pb2+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to two Ta5+ and two equivalent Pb2+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to two Ta5+ and two equivalent Pb2+ atoms.

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Materials Data on TaCo6Mo by Materials Project

TaMoCo6 is beta Cu3Ti-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ta is bonded to twelve Co atoms to form TaCo12 cuboctahedra that share corners with six equivalent TaCo12 cuboctahedra, corners with twelve equivalent CoTa2Co8Mo2 cuboctahedra, edges with eighteen CoTa2Co8Mo2 cuboctahedra, faces with two equivalent TaCo12 cuboctahedra, faces with six equivalent MoCo12 cuboctahedra, and faces with twelve CoTa2Co8Mo2 cuboctahedra. There are six shorter (2.59 Å) and six longer (2.60 Å) Ta–Co bond lengths. Mo is bonded to twelve Co atoms to form MoCo12 cuboctahedra that share corners with six equivalent MoCo12 cuboctahedra, corners with twelve CoTa2Co8Mo2 cuboctahedra, edges with eighteen CoTa2Co8Mo2 cuboctahedra, faces with two equivalent MoCo12 cuboctahedra, faces with six equivalent TaCo12 cuboctahedra, and faces with twelve CoTa2Co8Mo2 cuboctahedra. There are six shorter (2.58 Å) and six longer (2.59 Å) Mo–Co bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Ta, two equivalent Mo, and eight Co atoms to form distorted CoTa2Co8Mo2 cuboctahedra that share corners with four equivalent MoCo12 cuboctahedra, corners with fourteen CoTa2Co8Mo2 cuboctahedra, edges with two equivalent MoCo12 cuboctahedra, edges with four equivalent TaCo12 cuboctahedra, edges with twelve CoTa2Co8Mo2 cuboctahedra, faces with two equivalent TaCo12 cuboctahedra, faces with two equivalent MoCo12 cuboctahedra, and faces with sixteen CoTa2Co8Mo2 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.46–2.72 Å. In the second Co site, Co is bonded to two equivalent Ta, two equivalent Mo, and eight Co atoms to form distorted CoTa2Co8Mo2 cuboctahedra that share corners with four equivalent MoCo12 cuboctahedra, corners with fourteen CoTa2Co8Mo2 cuboctahedra, edges with two equivalent MoCo12 cuboctahedra, edges with four equivalent TaCo12 cuboctahedra, edges with twelve CoTa2Co8Mo2 cuboctahedra, faces with two equivalent TaCo12 cuboctahedra, faces with two equivalent MoCo12 cuboctahedra, and faces with sixteen CoTa2Co8Mo2 cuboctahedra. All Co–Co bond lengths are 2.52 Å. In the third Co site, Co is bonded to two equivalent Ta, two equivalent Mo, and eight Co atoms to form distorted CoTa2Co8Mo2 cuboctahedra that share corners with four equivalent TaCo12 cuboctahedra, corners with fourteen equivalent CoTa2Co8Mo2 cuboctahedra, edges with two equivalent TaCo12 cuboctahedra, edges with four equivalent MoCo12 cuboctahedra, edges with twelve CoTa2Co8Mo2 cuboctahedra, faces with two equivalent TaCo12 cuboctahedra, faces with two equivalent MoCo12 cuboctahedra, and faces with sixteen CoTa2Co8Mo2 cuboctahedra. There are two shorter (2.52 Å) and two longer (2.66 Å) Co–Co bond lengths.

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DOE OSTI2020

Materials Data on Ta2ReTc by Materials Project

Ta2ReTc crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ta2ReTc ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to one Re and one Tc atom. The Ta–Re bond length is 2.33 Å. The Ta–Tc bond length is 2.27 Å. Re is bonded in a linear geometry to two equivalent Ta atoms. Tc is bonded in a linear geometry to two equivalent Ta atoms.

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DOE OSTI2020

Materials Data on Ta2CrW by Materials Project

Ta2WCr crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ta2WCr ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to one W and one Cr atom. The Ta–W bond length is 2.31 Å. The Ta–Cr bond length is 2.61 Å. W is bonded in a linear geometry to two equivalent Ta atoms. Cr is bonded in a linear geometry to two equivalent Ta atoms.

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DOE OSTI2020

Materials Data on TaSiPt by Materials Project

TaPtSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ta is bonded in a 11-coordinate geometry to six equivalent Pt and five equivalent Si atoms. There are a spread of Ta–Pt bond distances ranging from 2.92–3.10 Å. There are a spread of Ta–Si bond distances ranging from 2.66–2.82 Å. Pt is bonded in a 4-coordinate geometry to six equivalent Ta and four equivalent Si atoms. There are a spread of Pt–Si bond distances ranging from 2.40–2.52 Å. Si is bonded in a 9-coordinate geometry to five equivalent Ta and four equivalent Pt atoms.

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Materials Data on Ta2MnRe by Materials Project

Ta2ReMn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ta is bonded in a distorted body-centered cubic geometry to four equivalent Re and four equivalent Mn atoms. All Ta–Re bond lengths are 2.72 Å. All Ta–Mn bond lengths are 2.72 Å. Re is bonded in a distorted body-centered cubic geometry to eight equivalent Ta and six equivalent Mn atoms. All Re–Mn bond lengths are 3.15 Å. Mn is bonded in a distorted body-centered cubic geometry to eight equivalent Ta and six equivalent Re atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2AlC by Materials Project

Ta2AlC crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ta is bonded in a 3-coordinate geometry to one Al and three equivalent C atoms. The Ta–Al bond length is 2.69 Å. All Ta–C bond lengths are 2.18 Å. Al is bonded in a linear geometry to two equivalent Ta atoms. C is bonded to six equivalent Ta atoms to form edge-sharing CTa6 octahedra.

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DOE OSTI2020

Materials Data on Mg16TaAl12 by Materials Project

Mg16TaAl12 crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five equivalent Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.03–3.13 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.15 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to three equivalent Mg, one Ta, and six equivalent Al atoms. The Mg–Ta bond length is 3.11 Å. All Mg–Al bond lengths are 3.05 Å. Ta is bonded in a 4-coordinate geometry to four equivalent Mg and twelve equivalent Al atoms. All Ta–Al bond lengths are 3.14 Å. Al is bonded in a 11-coordinate geometry to seven Mg, one Ta, and three equivalent Al atoms. There are one shorter (2.63 Å) and two longer (2.72 Å) Al–Al bond lengths.

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DOE OSTI2020

Materials Data on Ta2MnTc by Materials Project

Ta2TcMn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ta2TcMn ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to one Tc and one Mn atom. The Ta–Tc bond length is 2.26 Å. The Ta–Mn bond length is 2.29 Å. Tc is bonded in a linear geometry to two equivalent Ta atoms. Mn is bonded in a linear geometry to two equivalent Ta atoms.

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DOE OSTI2020

Materials Data on Ta4CoNi by Materials Project

Ta4CoNi is Khatyrkite-derived structured and crystallizes in the tetragonal I422 space group. The structure is three-dimensional. Ta is bonded in a 4-coordinate geometry to two equivalent Co and two equivalent Ni atoms. Both Ta–Co bond lengths are 2.63 Å. Both Ta–Ni bond lengths are 2.63 Å. Co is bonded in a distorted q6 geometry to eight equivalent Ta and two equivalent Ni atoms. Both Co–Ni bond lengths are 2.46 Å. Ni is bonded in a 10-coordinate geometry to eight equivalent Ta and two equivalent Co atoms.

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Materials Data on Na3Ta by Materials Project

Na3Ta is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to eight Na and four equivalent Ta atoms to form distorted NaNa8Ta4 cuboctahedra that share corners with twelve equivalent NaNa8Ta4 cuboctahedra, edges with eight equivalent NaNa8Ta4 cuboctahedra, edges with eight equivalent TaNa12 cuboctahedra, faces with four equivalent TaNa12 cuboctahedra, and faces with ten equivalent NaNa8Ta4 cuboctahedra. There are four shorter (3.34 Å) and four longer (3.48 Å) Na–Na bond lengths. All Na–Ta bond lengths are 3.48 Å. In the second Na site, Na is bonded in a distorted square co-planar geometry to eight equivalent Na and four equivalent Ta atoms. All Na–Ta bond lengths are 3.34 Å. Ta is bonded to twelve Na atoms to form TaNa12 cuboctahedra that share corners with four equivalent TaNa12 cuboctahedra, edges with eight equivalent TaNa12 cuboctahedra, edges with sixteen equivalent NaNa8Ta4 cuboctahedra, faces with four equivalent TaNa12 cuboctahedra, and faces with eight equivalent NaNa8Ta4 cuboctahedra.

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DOE OSTI2020

Materials Data on Ta2MnMo by Materials Project

Ta2MoMn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ta2MoMn ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to one Mo and one Mn atom. The Ta–Mo bond length is 2.26 Å. The Ta–Mn bond length is 2.32 Å. Mo is bonded in a linear geometry to two equivalent Ta atoms. Mn is bonded in a linear geometry to two equivalent Ta atoms.

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Materials Data on Ta2NbW by Materials Project

Ta2NbW crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ta2NbW ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to one Nb and one W atom. The Ta–Nb bond length is 2.34 Å. The Ta–W bond length is 2.36 Å. Nb is bonded in a linear geometry to two equivalent Ta atoms. W is bonded in a linear geometry to two equivalent Ta atoms.

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