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At least 883 records · Page 49
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DOE OSTI2020

Materials Data on CsEr(TaBr3)6 by Materials Project

CsErTa6Br18 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 (4.09 Å) and six longer (4.17 Å) Cs–Br bond lengths. Er is bonded in an octahedral geometry to six equivalent Br atoms. All Er–Br bond lengths are 2.83 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 3-coordinate geometry to one Cs, one Er, and one Ta atom. In the second Br site, Br is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the third Br site, Br is bonded in a 3-coordinate geometry to one Cs and two equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaFeSb by Materials Project

TaFeSb 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 Fe and four equivalent Sb atoms. All Ta–Fe bond lengths are 2.68 Å. All Ta–Sb bond lengths are 2.68 Å. Fe is bonded to four equivalent Ta and six equivalent Sb atoms to form distorted FeTa4Sb6 tetrahedra that share corners with four equivalent SbTa4Fe6 tetrahedra, corners with six equivalent FeTa4Sb6 tetrahedra, edges with six equivalent SbTa4Fe6 tetrahedra, and faces with twelve equivalent FeTa4Sb6 tetrahedra. All Fe–Sb bond lengths are 3.09 Å. Sb is bonded to four equivalent Ta and six equivalent Fe atoms to form distorted SbTa4Fe6 tetrahedra that share corners with four equivalent FeTa4Sb6 tetrahedra, corners with six equivalent SbTa4Fe6 tetrahedra, edges with six equivalent FeTa4Sb6 tetrahedra, and faces with twelve equivalent SbTa4Fe6 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTaPt by Materials Project

KTaPt is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. K is bonded in a 10-coordinate geometry to four equivalent Ta and six equivalent Pt atoms. All K–Ta bond lengths are 2.80 Å. All K–Pt bond lengths are 3.24 Å. Ta is bonded in a body-centered cubic geometry to four equivalent K and four equivalent Pt atoms. All Ta–Pt bond lengths are 2.80 Å. Pt is bonded in a 10-coordinate geometry to six equivalent K and four equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTaZn by Materials Project

MgTaZn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to six equivalent Ta and four equivalent Zn atoms to form a mixture of distorted corner and face-sharing MgTa6Zn4 tetrahedra. All Mg–Ta bond lengths are 3.08 Å. All Mg–Zn bond lengths are 2.66 Å. Ta is bonded in a 4-coordinate geometry to six equivalent Mg and four equivalent Zn atoms. All Ta–Zn bond lengths are 2.66 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTaNi by Materials Project

NaTaNi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Na is bonded in a 10-coordinate geometry to four equivalent Ta and six equivalent Ni atoms. All Na–Ta bond lengths are 2.64 Å. All Na–Ni bond lengths are 3.05 Å. Ta is bonded in a body-centered cubic geometry to four equivalent Na and four equivalent Ni atoms. All Ta–Ni bond lengths are 2.64 Å. Ni is bonded in a 10-coordinate geometry to six equivalent Na and four equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrTa2Mn by Materials Project

SrTa2Mn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr is bonded in a distorted body-centered cubic geometry to eight equivalent Ta and six equivalent Mn atoms. All Sr–Ta bond lengths are 2.90 Å. All Sr–Mn bond lengths are 3.34 Å. Ta is bonded in a distorted body-centered cubic geometry to four equivalent Sr and four equivalent Mn atoms. All Ta–Mn bond lengths are 2.90 Å. Mn is bonded in a 8-coordinate geometry to six equivalent Sr and eight equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaOsPb by Materials Project

TaOsPb 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 Os and four equivalent Pb atoms. All Ta–Os bond lengths are 2.77 Å. All Ta–Pb bond lengths are 2.77 Å. Os is bonded to four equivalent Ta atoms to form distorted OsTa4 tetrahedra that share corners with four equivalent PbTa4 tetrahedra, corners with twelve equivalent OsTa4 tetrahedra, and edges with six equivalent PbTa4 tetrahedra. Pb is bonded to four equivalent Ta atoms to form PbTa4 tetrahedra that share corners with four equivalent OsTa4 tetrahedra, corners with twelve equivalent PbTa4 tetrahedra, and edges with six equivalent OsTa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaTaTc by Materials Project

CaTaTc is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ca is bonded in a 10-coordinate geometry to four equivalent Ta and six equivalent Tc atoms. All Ca–Ta bond lengths are 2.78 Å. All Ca–Tc bond lengths are 3.21 Å. Ta is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Tc atoms. All Ta–Tc bond lengths are 2.78 Å. Tc is bonded in a 10-coordinate geometry to six equivalent Ca and four equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaPbBr by Materials Project

TaPbBr is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ta is bonded to six equivalent Pb and four equivalent Br atoms to form a mixture of distorted corner and face-sharing TaPb6Br4 tetrahedra. All Ta–Pb bond lengths are 3.39 Å. All Ta–Br bond lengths are 2.94 Å. Pb is bonded in a 4-coordinate geometry to six equivalent Ta and four equivalent Br atoms. All Pb–Br bond lengths are 2.94 Å. Br is bonded in a body-centered cubic geometry to four equivalent Ta and four equivalent Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTaBe by Materials Project

LiBeTa is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li is bonded to six equivalent Be and four equivalent Ta atoms to form a mixture of distorted corner and face-sharing LiTa4Be6 tetrahedra. All Li–Be bond lengths are 2.88 Å. All Li–Ta bond lengths are 2.50 Å. Be is bonded in a 10-coordinate geometry to six equivalent Li and four equivalent Ta atoms. All Be–Ta bond lengths are 2.50 Å. Ta is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Be atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaTiAl by Materials Project

TiAlTa is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ti is bonded in a 4-coordinate geometry to four equivalent Ta and six equivalent Al atoms. All Ti–Ta bond lengths are 2.75 Å. All Ti–Al bond lengths are 3.17 Å. Ta is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent Al atoms. All Ta–Al bond lengths are 2.75 Å. Al is bonded to six equivalent Ti and four equivalent Ta atoms to form a mixture of distorted corner and face-sharing AlTa4Ti6 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaAuBr by Materials Project

TaAuBr is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ta is bonded to six equivalent Au and four equivalent Br atoms to form a mixture of distorted corner and face-sharing TaAu6Br4 tetrahedra. All Ta–Au bond lengths are 3.16 Å. All Ta–Br bond lengths are 2.74 Å. Au is bonded in a 10-coordinate geometry to six equivalent Ta and four equivalent Br atoms. All Au–Br bond lengths are 2.74 Å. Br is bonded in a body-centered cubic geometry to four equivalent Ta and four equivalent Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaTaB by Materials Project

BaTaB is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ba is bonded to six equivalent Ta and four equivalent B atoms to form a mixture of distorted face and corner-sharing BaTa6B4 tetrahedra. All Ba–Ta bond lengths are 3.19 Å. All Ba–B bond lengths are 2.76 Å. Ta is bonded in a 4-coordinate geometry to six equivalent Ba and four equivalent B atoms. All Ta–B bond lengths are 2.76 Å. B is bonded in a body-centered cubic geometry to four equivalent Ba and four equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsTa6PbCl18 by Materials Project

CsPbTa6Cl18 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve Cl atoms. There are six shorter (3.69 Å) and six longer (4.03 Å) Cs–Cl bond lengths. Ta is bonded to five Cl atoms to form distorted TaCl5 square pyramids that share a cornercorner with one PbCl6 octahedra and corners with four equivalent TaCl5 square pyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ta–Cl bond distances ranging from 2.45–2.62 Å. Pb is bonded to six equivalent Cl atoms to form PbCl6 octahedra that share corners with six equivalent TaCl5 square pyramids. All Pb–Cl bond lengths are 2.97 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the second Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to one Cs, one Ta, and one Pb atom. In the third Cl site, Cl is bonded in a 2-coordinate geometry to one Cs and two equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaO10 by Materials Project

(TaO3)2(O2)7 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two oxygen molecules; one trioxidane molecule; and one TaO3 sheet oriented in the (0, 0, 1) direction. In the TaO3 sheet, Ta is bonded to five O atoms to form distorted corner-sharing TaO5 trigonal bipyramids. There are a spread of Ta–O bond distances ranging from 1.79–2.00 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Ta atoms. In the second O site, O is bonded in a single-bond geometry to one Ta atom. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Ta atoms.

36 MATERIALS SCIENCE↗
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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗