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DOE OSTI2020

Materials Data on Ta2MnO6 by Materials Project

MnTa2O6 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with two TaO6 octahedra, corners with six MnO6 octahedra, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. There are a spread of Ta–O bond distances ranging from 1.85–2.25 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with eight TaO6 octahedra and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Ta–O bond distances ranging from 1.97–2.07 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with three equivalent TaO6 octahedra, corners with five MnO6 octahedra, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Ta–O bond distances ranging from 1.82–2.32 Å. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent TaO6 octahedra, corners with five MnO6 octahedra, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are a spread of Ta–O bond distances ranging from 1.91–2.15 Å. In the fifth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with eight TaO6 octahedra and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Ta–O bond distances ranging from 1.98–2.07 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with eight TaO6 octahedra and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Mn–O bond distances ranging from 2.17–2.25 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with eight TaO6 octahedra and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are four shorter (2.15 Å) and two longer (2.22 Å) Mn–O bond lengths. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with eight TaO6 octahedra and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Mn–O bond distances ranging from 2.17–2.37 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with eight TaO6 octahedra and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Mn–O bond distances ranging from 2.10–2.31 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ta5+ and one Mn2+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Ta5+ and one Mn2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+ and two Mn2+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Mn2+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Mn2+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Ta5+ and one Mn2+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Ta5+ and one Mn2+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+ and two Mn2+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ta5+ and one Mn2+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Mn2+ atom.

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Materials Data on Ta2O5 by Materials Project

Ta2O5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to seven O2- atoms to form distorted TaO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, corners with three TaO7 pentagonal bipyramids, and edges with three TaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–52°. There are a spread of Ta–O bond distances ranging from 1.93–2.16 Å. In the second Ta5+ site, Ta5+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Ta–O bond distances ranging from 1.88–2.03 Å. In the third Ta5+ site, Ta5+ is bonded to seven O2- atoms to form a mixture of edge and corner-sharing TaO7 pentagonal bipyramids. There are a spread of Ta–O bond distances ranging from 1.97–2.27 Å. In the fourth Ta5+ site, Ta5+ is bonded to seven O2- atoms to form distorted TaO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, corners with two equivalent TaO7 pentagonal bipyramids, and edges with four TaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 32–45°. There are a spread of Ta–O bond distances ranging from 1.91–2.35 Å. In the fifth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. There are a spread of Ta–O bond distances ranging from 1.89–2.15 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ta5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ta5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ atoms. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ta5+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms.

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Materials Data on TaMn2Ge by Materials Project

TaMn2Ge is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ta is bonded in a 8-coordinate geometry to eight equivalent Mn and six equivalent Ge atoms. All Ta–Mn bond lengths are 2.58 Å. All Ta–Ge bond lengths are 2.98 Å. Mn is bonded in a distorted body-centered cubic geometry to four equivalent Ta and four equivalent Ge atoms. All Mn–Ge bond lengths are 2.58 Å. Ge is bonded in a distorted body-centered cubic geometry to six equivalent Ta and eight equivalent Mn atoms.

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Materials Data on Ta2NbOs by Materials Project

Ta2NbOs 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 Nb and four equivalent Os atoms. All Ta–Nb bond lengths are 2.80 Å. All Ta–Os bond lengths are 2.80 Å. Nb is bonded in a 8-coordinate geometry to eight equivalent Ta and six equivalent Os atoms. All Nb–Os bond lengths are 3.24 Å. Os is bonded in a distorted body-centered cubic geometry to eight equivalent Ta and six equivalent Nb atoms.

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Materials Data on Ta2NbIr by Materials Project

Ta2NbIr 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 Nb and four equivalent Ir atoms. All Ta–Nb bond lengths are 2.81 Å. All Ta–Ir bond lengths are 2.81 Å. Nb is bonded in a 8-coordinate geometry to eight equivalent Ta and six equivalent Ir atoms. All Nb–Ir bond lengths are 3.24 Å. Ir is bonded in a distorted body-centered cubic geometry to eight equivalent Ta and six equivalent Nb atoms.

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Materials Data on Ta2OsW by Materials Project

Ta2WOs is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ta is bonded in a body-centered cubic geometry to four equivalent W and four equivalent Os atoms. All Ta–W bond lengths are 2.78 Å. All Ta–Os bond lengths are 2.78 Å. W is bonded in a body-centered cubic geometry to eight equivalent Ta atoms. Os is bonded in a body-centered cubic geometry to eight equivalent Ta atoms.

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Materials Data on Ta2NbRu by Materials Project

Ta2NbRu 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 Nb and four equivalent Ru atoms. All Ta–Nb bond lengths are 2.80 Å. All Ta–Ru bond lengths are 2.80 Å. Nb is bonded in a 8-coordinate geometry to eight equivalent Ta and six equivalent Ru atoms. All Nb–Ru bond lengths are 3.23 Å. Ru is bonded in a distorted body-centered cubic geometry to eight equivalent Ta and six equivalent Nb atoms.

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Materials Data on Ta2VOs by Materials Project

Ta2VOs is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ta is bonded in a body-centered cubic geometry to four equivalent V and four equivalent Os atoms. All Ta–V bond lengths are 2.75 Å. All Ta–Os bond lengths are 2.75 Å. V is bonded in a distorted body-centered cubic geometry to eight equivalent Ta and six equivalent Os atoms. All V–Os bond lengths are 3.17 Å. Os is bonded in a body-centered cubic geometry to eight equivalent Ta and six equivalent V atoms.

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Materials Data on Ta2MnOs by Materials Project

Ta2MnOs 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 Mn and four equivalent Os atoms. All Ta–Mn bond lengths are 2.72 Å. All Ta–Os bond lengths are 2.72 Å. Mn is bonded in a 8-coordinate geometry to eight equivalent Ta and six equivalent Os atoms. All Mn–Os bond lengths are 3.14 Å. Os is bonded in a distorted body-centered cubic geometry to eight equivalent Ta and six equivalent Mn atoms.

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Materials Data on Ta2FeOs by Materials Project

Ta2OsFe is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ta is bonded in a body-centered cubic geometry to four equivalent Os and four equivalent Fe atoms. All Ta–Os bond lengths are 2.73 Å. All Ta–Fe bond lengths are 2.73 Å. Os is bonded in a body-centered cubic geometry to eight equivalent Ta atoms. Fe is bonded in a distorted body-centered cubic geometry to eight equivalent Ta atoms.

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Materials Data on Ta2MoOs by Materials Project

Ta2MoOs is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ta is bonded in a body-centered cubic geometry to four equivalent Mo and four equivalent Os atoms. All Ta–Mo bond lengths are 2.78 Å. All Ta–Os bond lengths are 2.78 Å. Mo is bonded in a body-centered cubic geometry to eight equivalent Ta atoms. Os is bonded in a body-centered cubic geometry to eight equivalent Ta atoms.

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DOE OSTI2020

Materials Data on Ta2MoRu by Materials Project

Ta2MoRu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ta is bonded in a body-centered cubic geometry to four equivalent Mo and four equivalent Ru atoms. All Ta–Mo bond lengths are 2.77 Å. All Ta–Ru bond lengths are 2.77 Å. Mo is bonded in a body-centered cubic geometry to eight equivalent Ta atoms. Ru is bonded in a body-centered cubic geometry to eight equivalent Ta atoms.

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Materials Data on TaGaFe2 by Materials Project

TaFe2Ga 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 eight equivalent Fe and six equivalent Ga atoms. All Ta–Fe bond lengths are 2.55 Å. All Ta–Ga bond lengths are 2.94 Å. Fe is bonded in a distorted body-centered cubic geometry to four equivalent Ta and four equivalent Ga atoms. All Fe–Ga bond lengths are 2.55 Å. Ga is bonded in a 8-coordinate geometry to six equivalent Ta and eight equivalent Fe atoms.

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Materials Data on Ta2CrOs by Materials Project

Ta2CrOs is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ta is bonded in a body-centered cubic geometry to four equivalent Cr and four equivalent Os atoms. All Ta–Cr bond lengths are 2.73 Å. All Ta–Os bond lengths are 2.73 Å. Cr is bonded in a distorted body-centered cubic geometry to eight equivalent Ta and six equivalent Os atoms. All Cr–Os bond lengths are 3.15 Å. Os is bonded in a body-centered cubic geometry to eight equivalent Ta and six equivalent Cr atoms.

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DOE OSTI2020

Materials Data on Ta2CrFe by Materials Project

Ta2CrFe is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ta is bonded in a body-centered cubic geometry to four equivalent Cr and four equivalent Fe atoms. All Ta–Cr bond lengths are 2.66 Å. All Ta–Fe bond lengths are 2.66 Å. Cr is bonded in a distorted body-centered cubic geometry to eight equivalent Ta atoms. Fe is bonded in a body-centered cubic geometry to eight equivalent Ta atoms.

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Materials Data on TaMoN by Materials Project

Mo(Ta)N crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one Mo(Ta)N sheet oriented in the (0, 0, 1) direction. Ta is bonded to five equivalent N atoms to form a mixture of distorted edge and corner-sharing TaN5 square pyramids. There are four shorter (2.21 Å) and one longer (2.27 Å) Ta–N bond lengths. Mo is bonded in a single-bond geometry to one N atom. The Mo–N bond length is 2.19 Å. N is bonded to five equivalent Ta and one Mo atom to form a mixture of edge and corner-sharing NTa5Mo octahedra. The corner-sharing octahedral tilt angles are 17°.

36 MATERIALS SCIENCE↗
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Materials Data on TaMnAs by Materials Project

TaMnAs is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ta is bonded in a body-centered cubic geometry to four equivalent Mn and four equivalent As atoms. All Ta–Mn bond lengths are 2.63 Å. All Ta–As bond lengths are 2.63 Å. Mn is bonded in a distorted q6 geometry to four equivalent Ta and six equivalent As atoms. All Mn–As bond lengths are 3.03 Å. As is bonded to four equivalent Ta and six equivalent Mn atoms to form a mixture of distorted corner and face-sharing AsTa4Mn6 tetrahedra.

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Materials Data on TaGaPt by Materials Project

TaPtGa is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ta is bonded in a body-centered cubic geometry to four equivalent Pt and four equivalent Ga atoms. All Ta–Pt bond lengths are 2.66 Å. All Ta–Ga bond lengths are 2.66 Å. Pt is bonded to four equivalent Ta and six equivalent Ga atoms to form a mixture of distorted corner and face-sharing PtTa4Ga6 tetrahedra. All Pt–Ga bond lengths are 3.07 Å. Ga is bonded in a 4-coordinate geometry to four equivalent Ta and six equivalent Pt atoms.

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