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DOE OSTI2020

Materials Data on NaSr2Ta3O9 by Materials Project

NaSr2Ta3O9 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with six equivalent NaO12 cuboctahedra, corners with six equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight TaO6 octahedra. There are six shorter (2.86 Å) and six longer (2.88 Å) Na–O bond lengths. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with three equivalent NaO12 cuboctahedra, corners with nine equivalent SrO12 cuboctahedra, faces with three equivalent NaO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, and faces with eight TaO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.83–2.86 Å. There are two inequivalent Ta+4.33+ sites. In the first Ta+4.33+ site, Ta+4.33+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent TaO6 octahedra, faces with two equivalent NaO12 cuboctahedra, and faces with six equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All Ta–O bond lengths are 2.02 Å. In the second Ta+4.33+ site, Ta+4.33+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra, faces with three equivalent NaO12 cuboctahedra, and faces with five equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.01 Å) and three longer (2.03 Å) Ta–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Na1+, three equivalent Sr2+, and two Ta+4.33+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Sr2+, and two equivalent Ta+4.33+ atoms.

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Materials Data on Hf3TaFe8 by Materials Project

Hf3TaFe8 is Hexagonal Laves-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to one Hf, three equivalent Ta, and twelve Fe atoms. The Hf–Hf bond length is 3.02 Å. All Hf–Ta bond lengths are 3.01 Å. There are a spread of Hf–Fe bond distances ranging from 2.84–2.89 Å. In the second Hf site, Hf is bonded in a 12-coordinate geometry to four Hf and twelve Fe atoms. All Hf–Hf bond lengths are 3.02 Å. All Hf–Fe bond lengths are 2.89 Å. In the third Hf site, Hf is bonded in a 12-coordinate geometry to three equivalent Hf, one Ta, and twelve Fe atoms. The Hf–Ta bond length is 2.98 Å. There are a spread of Hf–Fe bond distances ranging from 2.88–2.90 Å. Ta is bonded in a 12-coordinate geometry to four Hf and twelve Fe atoms. There are a spread of Ta–Fe bond distances ranging from 2.85–2.89 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to three equivalent Hf, three equivalent Ta, and six Fe atoms to form FeHf3Ta3Fe6 cuboctahedra that share corners with twelve FeHf4Ta2Fe6 cuboctahedra, edges with six equivalent FeHf3Ta3Fe6 cuboctahedra, and faces with twenty FeHf6Fe6 cuboctahedra. There are three shorter (2.44 Å) and three longer (2.45 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded to six Hf and six Fe atoms to form FeHf6Fe6 cuboctahedra that share corners with twelve FeHf4Ta2Fe6 cuboctahedra, edges with six equivalent FeHf6Fe6 cuboctahedra, and faces with twenty FeHf3Ta3Fe6 cuboctahedra. There are three shorter (2.47 Å) and three longer (2.48 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to four Hf, two equivalent Ta, and six Fe atoms to form FeHf4Ta2Fe6 cuboctahedra that share corners with eighteen FeHf3Ta3Fe6 cuboctahedra, edges with six FeHf5TaFe6 cuboctahedra, and faces with eighteen FeHf3Ta3Fe6 cuboctahedra. There are two shorter (2.45 Å) and two longer (2.48 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded to five Hf, one Ta, and six Fe atoms to form FeHf5TaFe6 cuboctahedra that share corners with eighteen FeHf3Ta3Fe6 cuboctahedra, edges with six FeHf5TaFe6 cuboctahedra, and faces with eighteen FeHf3Ta3Fe6 cuboctahedra. There are two shorter (2.44 Å) and two longer (2.49 Å) Fe–Fe bond lengths.

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Materials Data on LiTa2O6 by Materials Project

LiTa2O6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. Li is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.08 Å) and three longer (2.37 Å) Li–O bond lengths. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–37°. There is three shorter (1.97 Å) and three longer (2.01 Å) Ta–O bond length. In the second Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–37°. There is three shorter (1.96 Å) and three longer (2.03 Å) Ta–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a T-shaped geometry to one Li and two Ta atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Li and two Ta atoms.

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Materials Data on Ta4CrSe8 by Materials Project

Ta4CrSe8 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ta+3.50+ sites. In the first Ta+3.50+ site, Ta+3.50+ is bonded to six equivalent Se2- atoms to form distorted TaSe6 pentagonal pyramids that share edges with six equivalent TaSe6 pentagonal pyramids and faces with two equivalent CrSe6 octahedra. All Ta–Se bond lengths are 2.60 Å. In the second Ta+3.50+ site, Ta+3.50+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share corners with four equivalent CrSe6 octahedra and edges with six TaSe6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 47°. There are two shorter (2.58 Å) and four longer (2.63 Å) Ta–Se bond lengths. Cr2+ is bonded to six equivalent Se2- atoms to form CrSe6 octahedra that share corners with twelve equivalent TaSe6 pentagonal pyramids and faces with two equivalent TaSe6 pentagonal pyramids. All Cr–Se bond lengths are 2.48 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Ta+3.50+ atoms. In the second Se2- site, Se2- is bonded to three Ta+3.50+ and one Cr2+ atom to form a mixture of distorted face, edge, and corner-sharing SeTa3Cr trigonal pyramids.

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Materials Data on Ta2Be17 by Materials Project

Be17Ta2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Be sites. In the first Be site, Be is bonded in a 1-coordinate geometry to thirteen Be and one Ta atom. There are a spread of Be–Be bond distances ranging from 2.13–2.42 Å. The Be–Ta bond length is 2.59 Å. In the second Be site, Be is bonded to ten Be and two equivalent Ta atoms to form distorted BeTa2Be10 cuboctahedra that share corners with twenty-two BeTa2Be10 cuboctahedra, edges with ten BeTa3Be9 cuboctahedra, and faces with eighteen BeTa2Be10 cuboctahedra. There are four shorter (2.11 Å) and four longer (2.14 Å) Be–Be bond lengths. Both Be–Ta bond lengths are 2.83 Å. In the third Be site, Be is bonded to ten Be and two equivalent Ta atoms to form distorted BeTa2Be10 cuboctahedra that share corners with twenty-four BeTa2Be10 cuboctahedra, edges with five BeTa3Be9 cuboctahedra, and faces with twenty-one BeTa2Be10 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.17–2.26 Å. Both Be–Ta bond lengths are 2.60 Å. In the fourth Be site, Be is bonded to nine Be and three equivalent Ta atoms to form a mixture of distorted edge, face, and corner-sharing BeTa3Be9 cuboctahedra. Both Be–Be bond lengths are 2.10 Å. There are a spread of Be–Ta bond distances ranging from 2.63–2.78 Å. Ta is bonded in a 10-coordinate geometry to nineteen Be atoms.

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Materials Data on Ta3(Ni10B3)2 by Materials Project

Ta3(Ni10B3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a distorted cuboctahedral geometry to twelve equivalent Ni atoms. All Ta–Ni bond lengths are 2.56 Å. In the second Ta site, Ta is bonded in a distorted tetrahedral geometry to four equivalent Ni atoms. All Ta–Ni bond lengths are 2.46 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to one Ta and three equivalent B atoms to form a mixture of edge and corner-sharing NiTaB3 tetrahedra. All Ni–B bond lengths are 2.12 Å. In the second Ni site, Ni is bonded in a 2-coordinate geometry to one Ta and two equivalent B atoms. Both Ni–B bond lengths are 2.07 Å. B is bonded in a 8-coordinate geometry to eight Ni atoms.

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Materials Data on TaAlFe4 by Materials Project

TaFe4Al is Hexagonal Laves-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ta is bonded in a 12-coordinate geometry to three equivalent Ta, twelve Fe, and one Al atom. All Ta–Ta bond lengths are 3.00 Å. There are a spread of Ta–Fe bond distances ranging from 2.74–2.87 Å. The Ta–Al bond length is 2.83 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Fe and six equivalent Al atoms to form FeAl6Fe6 cuboctahedra that share corners with twelve equivalent FeTa3Al3Fe6 cuboctahedra, edges with six equivalent FeAl6Fe6 cuboctahedra, and faces with twenty FeTa6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.37 Å. All Fe–Al bond lengths are 2.79 Å. In the second Fe site, Fe is bonded to six equivalent Ta and six equivalent Fe atoms to form FeTa6Fe6 cuboctahedra that share corners with twelve equivalent FeTa3Al3Fe6 cuboctahedra, edges with six equivalent FeTa6Fe6 cuboctahedra, and faces with twenty FeAl6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.39 Å. In the third Fe site, Fe is bonded to three equivalent Ta, six Fe, and three equivalent Al atoms to form FeTa3Al3Fe6 cuboctahedra that share corners with eighteen FeAl6Fe6 cuboctahedra, edges with six equivalent FeTa3Al3Fe6 cuboctahedra, and faces with eighteen FeAl6Fe6 cuboctahedra. There are two shorter (2.35 Å) and two longer (2.43 Å) Fe–Fe bond lengths. There are one shorter (2.70 Å) and two longer (2.81 Å) Fe–Al bond lengths. Al is bonded in a 12-coordinate geometry to one Ta, twelve Fe, and three equivalent Al atoms. All Al–Al bond lengths are 2.89 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Mg2Ta4O9 by Materials Project

Mg2Ta4O9 is Ilmenite-like structured and crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with nine TaO6 octahedra, edges with three equivalent TaO6 octahedra, and a faceface with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are three shorter (1.99 Å) and three longer (2.16 Å) Mg–O bond lengths. There are two inequivalent Ta+3.50+ sites. In the first Ta+3.50+ site, Ta+3.50+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with three equivalent TaO6 octahedra, corners with six equivalent MgO6 octahedra, edges with three equivalent TaO6 octahedra, and a faceface with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are three shorter (2.11 Å) and three longer (2.19 Å) Ta–O bond lengths. In the second Ta+3.50+ site, Ta+3.50+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with six TaO6 octahedra, edges with three equivalent MgO6 octahedra, and a faceface with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are three shorter (2.06 Å) and three longer (2.14 Å) Ta–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+ and three Ta+3.50+ atoms. In the second O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Ta+3.50+ atoms to form a mixture of distorted edge and corner-sharing OMg2Ta2 trigonal pyramids.

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Materials Data on Mg16TaAl12 by Materials Project

Mg16TaAl12 is gamma-brass-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to three equivalent Mg, one Ta, and twelve Al atoms. All Mg–Mg bond lengths are 3.12 Å. The Mg–Ta bond length is 3.02 Å. There are a spread of Mg–Al bond distances ranging from 3.15–3.23 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are two shorter (3.02 Å) and one longer (3.04 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.08–3.12 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one Ta, and five Al atoms. There are four shorter (3.12 Å) and two longer (3.17 Å) Mg–Mg bond lengths. The Mg–Ta bond length is 3.03 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.09 Å. In the fourth Mg site, Mg is bonded in a 3-coordinate geometry to seven Mg, one Ta, and five Al atoms. There are two shorter (3.11 Å) and two longer (3.13 Å) Mg–Mg bond lengths. The Mg–Ta bond length is 3.56 Å. There are a spread of Mg–Al bond distances ranging from 2.85–3.18 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. Both Mg–Mg bond lengths are 3.15 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.15 Å. Ta is bonded in a 10-coordinate geometry to seven Mg and six equivalent Al atoms. All Ta–Al bond lengths are 2.96 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.72 Å) and two longer (2.78 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. Both Al–Al bond lengths are 2.73 Å. In the third Al site, Al is bonded in a distorted q6 geometry to seven Mg, one Ta, and three Al atoms. There are one shorter (2.63 Å) and one longer (2.67 Å) Al–Al bond lengths.

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Materials Data on CaTa4O14 by Materials Project

CaTa4O14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca is bonded to eight O atoms to form CaO8 hexagonal bipyramids that share edges with six equivalent TaO6 octahedra. There are two shorter (2.50 Å) and six longer (2.63 Å) Ca–O bond lengths. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded to six equivalent O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 37°. All Ta–O bond lengths are 1.98 Å. In the second Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with two equivalent CaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–42°. All Ta–O bond lengths are 1.99 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca and two equivalent Ta atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the third O site, O is bonded in a single-bond geometry to one Ca atom.

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Materials Data on HfTaFe4 by Materials Project

HfTaFe4 is Hexagonal Laves-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to three equivalent Hf, one Ta, and twelve Fe atoms. All Hf–Hf bond lengths are 3.00 Å. The Hf–Ta bond length is 2.99 Å. There are nine shorter (2.86 Å) and three longer (2.90 Å) Hf–Fe bond lengths. Ta is bonded in a 12-coordinate geometry to one Hf, three equivalent Ta, and twelve Fe atoms. All Ta–Ta bond lengths are 2.96 Å. There are three shorter (2.79 Å) and nine longer (2.85 Å) Ta–Fe bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Hf and six equivalent Fe atoms to form FeHf6Fe6 cuboctahedra that share corners with twelve equivalent FeHf3Ta3Fe6 cuboctahedra, edges with six equivalent FeHf6Fe6 cuboctahedra, and faces with twenty FeTa6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.47 Å. In the second Fe site, Fe is bonded to six equivalent Ta and six equivalent Fe atoms to form FeTa6Fe6 cuboctahedra that share corners with twelve equivalent FeHf3Ta3Fe6 cuboctahedra, edges with six equivalent FeTa6Fe6 cuboctahedra, and faces with twenty FeHf6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.41 Å. In the third Fe site, Fe is bonded to three equivalent Hf, three equivalent Ta, and six Fe atoms to form FeHf3Ta3Fe6 cuboctahedra that share corners with eighteen FeHf6Fe6 cuboctahedra, edges with six equivalent FeHf3Ta3Fe6 cuboctahedra, and faces with eighteen FeHf6Fe6 cuboctahedra. There are two shorter (2.41 Å) and two longer (2.46 Å) Fe–Fe bond lengths.

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Materials Data on TaTiFe4 by Materials Project

TiTaFe4 is Hexagonal Laves-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ti is bonded in a 12-coordinate geometry to three equivalent Ti, one Ta, and twelve Fe atoms. All Ti–Ti bond lengths are 2.89 Å. The Ti–Ta bond length is 2.87 Å. All Ti–Fe bond lengths are 2.77 Å. Ta is bonded in a 12-coordinate geometry to one Ti, three equivalent Ta, and twelve Fe atoms. All Ta–Ta bond lengths are 2.94 Å. There are a spread of Ta–Fe bond distances ranging from 2.75–2.85 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Ta and six equivalent Fe atoms to form FeTa6Fe6 cuboctahedra that share corners with twelve equivalent FeTa3Ti3Fe6 cuboctahedra, edges with six equivalent FeTa6Fe6 cuboctahedra, and faces with twenty FeTi6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.41 Å. In the second Fe site, Fe is bonded to six equivalent Ti and six equivalent Fe atoms to form FeTi6Fe6 cuboctahedra that share corners with twelve equivalent FeTa3Ti3Fe6 cuboctahedra, edges with six equivalent FeTi6Fe6 cuboctahedra, and faces with twenty FeTa6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.39 Å. In the third Fe site, Fe is bonded to three equivalent Ti, three equivalent Ta, and six Fe atoms to form FeTa3Ti3Fe6 cuboctahedra that share corners with eighteen FeTa6Fe6 cuboctahedra, edges with six equivalent FeTa3Ti3Fe6 cuboctahedra, and faces with eighteen FeTa6Fe6 cuboctahedra. There are two shorter (2.31 Å) and two longer (2.41 Å) Fe–Fe bond lengths.

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Materials Data on TaCr4Si by Materials Project

TaCr4Si crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ta is bonded in a 1-coordinate geometry to three equivalent Ta, twelve Cr, and one Si atom. All Ta–Ta bond lengths are 2.99 Å. There are three shorter (2.85 Å) and nine longer (2.86 Å) Ta–Cr bond lengths. The Ta–Si bond length is 2.79 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six equivalent Cr and six equivalent Si atoms to form CrCr6Si6 cuboctahedra that share corners with twelve equivalent CrTa3Cr6Si3 cuboctahedra, edges with six equivalent CrCr6Si6 cuboctahedra, and faces with twenty CrTa6Cr6 cuboctahedra. All Cr–Cr bond lengths are 2.33 Å. All Cr–Si bond lengths are 2.86 Å. In the second Cr site, Cr is bonded to six equivalent Ta and six equivalent Cr atoms to form CrTa6Cr6 cuboctahedra that share corners with twelve equivalent CrTa3Cr6Si3 cuboctahedra, edges with six equivalent CrTa6Cr6 cuboctahedra, and faces with twenty CrCr6Si6 cuboctahedra. All Cr–Cr bond lengths are 2.47 Å. In the third Cr site, Cr is bonded to three equivalent Ta, six Cr, and three equivalent Si atoms to form CrTa3Cr6Si3 cuboctahedra that share corners with eighteen CrCr6Si6 cuboctahedra, edges with six equivalent CrTa3Cr6Si3 cuboctahedra, and faces with eighteen CrCr6Si6 cuboctahedra. There are two shorter (2.36 Å) and two longer (2.51 Å) Cr–Cr bond lengths. There are one shorter (2.71 Å) and two longer (2.76 Å) Cr–Si bond lengths. Si is bonded in a 10-coordinate geometry to one Ta and twelve Cr atoms.

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Materials Data on TaB4 by Materials Project

TaB4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 12-coordinate geometry to fourteen B atoms. There are twelve shorter (2.45 Å) and two longer (2.54 Å) Ta–B bond lengths. In the second Ta site, Ta is bonded to twelve equivalent B atoms to form face-sharing TaB12 cuboctahedra. All Ta–B bond lengths are 2.47 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 1-coordinate geometry to one Ta and seven B atoms. There is one shorter (1.70 Å) and six longer (1.96 Å) B–B bond length. In the second B site, B is bonded in a 9-coordinate geometry to four Ta and five B atoms. There is one shorter (1.74 Å) and two longer (1.79 Å) B–B bond length.

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Materials Data on Ta3MnN4 by Materials Project

Ta3MnN4 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ta+3.33+ sites. In the first Ta+3.33+ site, Ta+3.33+ is bonded to six N3- atoms to form distorted TaN6 pentagonal pyramids that share corners with three equivalent TaN6 octahedra, corners with three equivalent MnN6 octahedra, edges with three equivalent TaN6 octahedra, edges with three equivalent MnN6 octahedra, and edges with six equivalent TaN6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.17 Å) and three longer (2.22 Å) Ta–N bond lengths. In the second Ta+3.33+ site, Ta+3.33+ is bonded to six equivalent N3- atoms to form a mixture of edge and corner-sharing TaN6 octahedra. All Ta–N bond lengths are 2.23 Å. Mn2+ is bonded to six equivalent N3- atoms to form MnN6 octahedra that share corners with six equivalent TaN6 pentagonal pyramids, edges with six equivalent MnN6 octahedra, and edges with six equivalent TaN6 pentagonal pyramids. All Mn–N bond lengths are 2.20 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six Ta+3.33+ atoms to form NTa6 octahedra that share corners with nine NTa6 octahedra, edges with nine equivalent NTa6 octahedra, and a faceface with one NTa3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. In the second N3- site, N3- is bonded to three equivalent Ta+3.33+ and three equivalent Mn2+ atoms to form NTa3Mn3 octahedra that share corners with nine NTa6 octahedra, edges with nine equivalent NTa3Mn3 octahedra, and a faceface with one NTa6 octahedra. The corner-sharing octahedra tilt angles range from 0–47°.

36 MATERIALS SCIENCE↗
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Materials Data on ZrTaFe4 by Materials Project

ZrTaFe4 is Hexagonal Laves-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to three equivalent Zr, one Ta, and twelve Fe atoms. All Zr–Zr bond lengths are 3.03 Å. The Zr–Ta bond length is 3.01 Å. There are nine shorter (2.89 Å) and three longer (2.94 Å) Zr–Fe bond lengths. Ta is bonded in a 12-coordinate geometry to one Zr, three equivalent Ta, and twelve Fe atoms. All Ta–Ta bond lengths are 2.98 Å. There are three shorter (2.78 Å) and nine longer (2.87 Å) Ta–Fe bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Ta and six equivalent Fe atoms to form FeTa6Fe6 cuboctahedra that share corners with twelve equivalent FeZr3Ta3Fe6 cuboctahedra, edges with six equivalent FeTa6Fe6 cuboctahedra, and faces with twenty FeZr6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.41 Å. In the second Fe site, Fe is bonded to six equivalent Zr and six equivalent Fe atoms to form FeZr6Fe6 cuboctahedra that share corners with twelve equivalent FeZr3Ta3Fe6 cuboctahedra, edges with six equivalent FeZr6Fe6 cuboctahedra, and faces with twenty FeTa6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.50 Å. In the third Fe site, Fe is bonded to three equivalent Zr, three equivalent Ta, and six Fe atoms to form FeZr3Ta3Fe6 cuboctahedra that share corners with eighteen FeTa6Fe6 cuboctahedra, edges with six equivalent FeZr3Ta3Fe6 cuboctahedra, and faces with eighteen FeTa6Fe6 cuboctahedra. There are two shorter (2.44 Å) and two longer (2.48 Å) Fe–Fe bond lengths.

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Materials Data on TaMnGe by Materials Project

TaMnGe crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to five Ge atoms. There are four shorter (2.67 Å) and one longer (2.71 Å) Ta–Ge bond lengths. In the second Ta site, Ta is bonded in a 5-coordinate geometry to five Ge atoms. There are four shorter (2.67 Å) and one longer (2.73 Å) Ta–Ge bond lengths. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 4-coordinate geometry to four Ge atoms. There are two shorter (2.44 Å) and two longer (2.50 Å) Mn–Ge bond lengths. In the second Mn site, Mn is bonded in a 4-coordinate geometry to four Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.45–2.50 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Ta and three Mn atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three Ta and six Mn atoms.

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DOE OSTI2020

Materials Data on Zr3TaFe8 by Materials Project

Zr3TaFe8 is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Fe atoms. There are three shorter (3.03 Å) and one longer (3.05 Å) Zr–Zr bond lengths. There are a spread of Zr–Fe bond distances ranging from 2.89–2.92 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to three equivalent Zr, one Ta, and twelve Fe atoms. The Zr–Ta bond length is 3.00 Å. There are nine shorter (2.90 Å) and three longer (2.94 Å) Zr–Fe bond lengths. In the third Zr site, Zr is bonded in a 12-coordinate geometry to one Zr, three equivalent Ta, and twelve Fe atoms. All Zr–Ta bond lengths are 3.01 Å. There are three shorter (2.85 Å) and nine longer (2.89 Å) Zr–Fe bond lengths. Ta is bonded in a 12-coordinate geometry to four Zr and twelve Fe atoms. There are a spread of Ta–Fe bond distances ranging from 2.87–2.89 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to four Zr, two equivalent Ta, and six Fe atoms to form a mixture of face, edge, and corner-sharing FeZr4Ta2Fe6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.49 Å. In the second Fe site, Fe is bonded to five Zr, one Ta, and six Fe atoms to form a mixture of face, edge, and corner-sharing FeZr5TaFe6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.49 Å. In the third Fe site, Fe is bonded to three equivalent Zr, three equivalent Ta, and six Fe atoms to form FeZr3Ta3Fe6 cuboctahedra that share corners with eighteen FeZr4Ta2Fe6 cuboctahedra, edges with six equivalent FeZr3Ta3Fe6 cuboctahedra, and faces with eighteen FeZr4Ta2Fe6 cuboctahedra. In the fourth Fe site, Fe is bonded to six Zr and six Fe atoms to form FeZr6Fe6 cuboctahedra that share corners with eighteen FeZr4Ta2Fe6 cuboctahedra, edges with six equivalent FeZr6Fe6 cuboctahedra, and faces with eighteen FeZr4Ta2Fe6 cuboctahedra.

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