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DOE OSTI2020

Materials Data on KTaTe3 by Materials Project

KTaTe3 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of K–Te bond distances ranging from 3.59–3.82 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten Te2- atoms. There are a spread of K–Te bond distances ranging from 3.58–4.17 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to ten Te2- atoms. There are a spread of K–Te bond distances ranging from 3.58–4.12 Å. In the fourth K1+ site, K1+ is bonded in a 11-coordinate geometry to eleven Te2- atoms. There are a spread of K–Te bond distances ranging from 3.73–4.30 Å. In the fifth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of K–Te bond distances ranging from 3.63–4.01 Å. There are five inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Ta–Te bond distances ranging from 2.62–3.00 Å. In the second Ta5+ site, Ta5+ is bonded to six Te2- atoms to form face-sharing TaTe6 octahedra. There are a spread of Ta–Te bond distances ranging from 2.76–2.91 Å. In the third Ta5+ site, Ta5+ is bonded to six Te2- atoms to form distorted face-sharing TaTe6 octahedra. There are a spread of Ta–Te bond distances ranging from 2.71–3.04 Å. In the fourth Ta5+ site, Ta5+ is bonded to six Te2- atoms to form distorted face-sharing TaTe6 octahedra. There are a spread of Ta–Te bond distances ranging from 2.69–3.18 Å. In the fifth Ta5+ site, Ta5+ is bonded to six Te2- atoms to form face-sharing TaTe6 octahedra. There are a spread of Ta–Te bond distances ranging from 2.78–2.89 Å. There are fifteen inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to three K1+ and two Ta5+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to two K1+ and two Ta5+ atoms. In the third Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to two K1+ and two Ta5+ atoms. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to three K1+ and two Ta5+ atoms. In the fifth Te2- site, Te2- is bonded in a 6-coordinate geometry to four K1+ and two Ta5+ atoms. In the sixth Te2- site, Te2- is bonded in a 5-coordinate geometry to three K1+ and two Ta5+ atoms. In the seventh Te2- site, Te2- is bonded in a 4-coordinate geometry to three K1+ and two Ta5+ atoms. In the eighth Te2- site, Te2- is bonded in a 4-coordinate geometry to two K1+ and two Ta5+ atoms. In the ninth Te2- site, Te2- is bonded in a 5-coordinate geometry to three K1+ and two Ta5+ atoms. In the tenth Te2- site, Te2- is bonded in a 1-coordinate geometry to four K1+ and two Ta5+ atoms. In the eleventh Te2- site, Te2- is bonded in a 5-coordinate geometry to three K1+ and two Ta5+ atoms. In the twelfth Te2- site, Te2- is bonded in a 5-coordinate geometry to three K1+ and two Ta5+ atoms. In the thirteenth Te2- site, Te2- is bonded in a 5-coordinate geometry to three K1+ and two Ta5+ atoms. In the fourteenth Te2- site, Te2- is bonded in a 1-coordinate geometry to four K1+ and two Ta5+ atoms. In the fifteenth Te2- site, Te2- is bonded in a 6-coordinate geometry to four K1+ and two Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsErTa6Cl18 by Materials Project

CsErTa6Cl18 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 (3.90 Å) and six longer (3.92 Å) Cs–Cl bond lengths. Er is bonded to six equivalent Cl atoms to form ErCl6 octahedra that share corners with six equivalent TaCl5 square pyramids. All Er–Cl bond lengths are 2.66 Å. Ta is bonded to five Cl atoms to form distorted TaCl5 square pyramids that share a cornercorner with one ErCl6 octahedra and corners with four equivalent TaCl5 square pyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of Ta–Cl bond distances ranging from 2.46–2.74 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a 2-coordinate geometry to one Cs and two equivalent Ta atoms. In the second Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the third Cl site, Cl is bonded in a 2-coordinate geometry to one Cs, one Er, and one Ta atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Ta6PbCl18 by Materials Project

Cs2PbTa6Cl18 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cs is bonded to twelve Cl atoms to form CsCl12 cuboctahedra that share corners with three equivalent PbCl6 octahedra, corners with six equivalent TaCl5 square pyramids, edges with three equivalent CsCl12 cuboctahedra, edges with three equivalent TaCl5 square pyramids, and faces with three equivalent TaCl5 square pyramids. The corner-sharing octahedral tilt angles are 56°. There are a spread of Cs–Cl bond distances ranging from 3.59–3.78 Å. Ta is bonded to five Cl atoms to form distorted TaCl5 square pyramids that share corners with two equivalent CsCl12 cuboctahedra, a cornercorner with one PbCl6 octahedra, corners with four equivalent TaCl5 square pyramids, an edgeedge with one CsCl12 cuboctahedra, and a faceface with one CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Ta–Cl bond distances ranging from 2.47–2.65 Å. Pb is bonded to six equivalent Cl atoms to form PbCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra and 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 3-coordinate geometry to one Cs and two equivalent Ta atoms. In the second Cl site, Cl is bonded in a 3-coordinate geometry to one Cs, one Ta, and one Pb atom. In the third Cl site, Cl is bonded in a 4-coordinate geometry to two equivalent Cs and two equivalent Ta atoms.

36 MATERIALS SCIENCE↗
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↗