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DOE OSTI2020

Materials Data on TaAlPt by Materials Project

TaPtAl 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 Al atoms. All Ta–Pt bond lengths are 2.66 Å. All Ta–Al bond lengths are 2.66 Å. Pt is bonded to four equivalent Ta and six equivalent Al atoms to form a mixture of distorted face and corner-sharing PtTa4Al6 tetrahedra. All Pt–Al bond lengths are 3.07 Å. Al is bonded in a 10-coordinate geometry to four equivalent Ta and six equivalent Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaInNi by Materials Project

TaNiIn 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 Ni and four equivalent In atoms. All Ta–Ni bond lengths are 2.68 Å. All Ta–In bond lengths are 2.68 Å. Ni is bonded to four equivalent Ta and six equivalent In atoms to form distorted NiTa4In6 tetrahedra that share corners with four equivalent InTa4Ni6 tetrahedra, corners with six equivalent NiTa4In6 tetrahedra, edges with six equivalent InTa4Ni6 tetrahedra, and faces with twelve equivalent NiTa4In6 tetrahedra. All Ni–In bond lengths are 3.10 Å. In is bonded to four equivalent Ta and six equivalent Ni atoms to form distorted InTa4Ni6 tetrahedra that share corners with four equivalent NiTa4In6 tetrahedra, corners with six equivalent InTa4Ni6 tetrahedra, edges with six equivalent NiTa4In6 tetrahedra, and faces with twelve equivalent InTa4Ni6 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaGeRh by Materials Project

TaRhGe 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 Rh and four equivalent Ge atoms. All Ta–Rh bond lengths are 2.64 Å. All Ta–Ge bond lengths are 2.64 Å. Rh is bonded to four equivalent Ta and six equivalent Ge atoms to form distorted RhTa4Ge6 tetrahedra that share corners with four equivalent GeTa4Rh6 tetrahedra, corners with six equivalent RhTa4Ge6 tetrahedra, edges with six equivalent GeTa4Rh6 tetrahedra, and faces with twelve equivalent RhTa4Ge6 tetrahedra. All Rh–Ge bond lengths are 3.05 Å. Ge is bonded to four equivalent Ta and six equivalent Rh atoms to form distorted GeTa4Rh6 tetrahedra that share corners with four equivalent RhTa4Ge6 tetrahedra, corners with six equivalent GeTa4Rh6 tetrahedra, edges with six equivalent RhTa4Ge6 tetrahedra, and faces with twelve equivalent GeTa4Rh6 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2TcW by Materials Project

Ta2WTc 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 Tc atoms. All Ta–W bond lengths are 2.79 Å. All Ta–Tc bond lengths are 2.79 Å. W is bonded in a body-centered cubic geometry to eight equivalent Ta atoms. Tc is bonded in a distorted body-centered cubic geometry to eight equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaGeRh by Materials Project

TaRhGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ta is bonded in a 11-coordinate geometry to six equivalent Rh and five equivalent Ge atoms. There are a spread of Ta–Rh bond distances ranging from 2.96–3.07 Å. There are three shorter (2.72 Å) and two longer (2.80 Å) Ta–Ge bond lengths. Rh is bonded in a 12-coordinate geometry to six equivalent Ta, two equivalent Rh, and four equivalent Ge atoms. Both Rh–Rh bond lengths are 2.85 Å. There are a spread of Rh–Ge bond distances ranging from 2.46–2.54 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Ta and four equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2ReMo by Materials Project

Ta2MoRe 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 Re atoms. All Ta–Mo bond lengths are 2.79 Å. All Ta–Re bond lengths are 2.79 Å. Mo is bonded in a body-centered cubic geometry to eight equivalent Ta atoms. Re is bonded in a body-centered cubic geometry to eight equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2ReRu by Materials Project

Ta2ReRu 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 Re and four equivalent Ru atoms. All Ta–Re bond lengths are 2.76 Å. All Ta–Ru bond lengths are 2.76 Å. Re 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2TcMo by Materials Project

Ta2MoTc 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 Tc atoms. All Ta–Mo bond lengths are 2.78 Å. All Ta–Tc bond lengths are 2.78 Å. Mo is bonded in a body-centered cubic geometry to eight equivalent Ta atoms. Tc is bonded in a body-centered cubic geometry to eight equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2VRu by Materials Project

Ta2VRu 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 Ru atoms. All Ta–V bond lengths are 2.74 Å. All Ta–Ru bond lengths are 2.74 Å. V is bonded in a distorted body-centered cubic geometry to eight equivalent Ta and six equivalent Ru atoms. All V–Ru bond lengths are 3.16 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Ta and six equivalent V atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2CrRu by Materials Project

Ta2CrRu 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 Ru atoms. All Ta–Cr bond lengths are 2.72 Å. All Ta–Ru bond lengths are 2.72 Å. Cr is bonded in a distorted body-centered cubic geometry to eight equivalent Ta and six equivalent Ru atoms. All Cr–Ru bond lengths are 3.14 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Ta and six equivalent Cr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2FeMo by Materials Project

Ta2MoFe 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 Fe atoms. All Ta–Mo bond lengths are 2.73 Å. All Ta–Fe bond lengths are 2.73 Å. Mo 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3Ta by Materials Project

Yb3Ta is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded to eight Yb and four equivalent Ta atoms to form distorted YbYb8Ta4 cuboctahedra that share corners with twelve equivalent YbYb8Ta4 cuboctahedra, edges with eight equivalent TaYb12 cuboctahedra, edges with sixteen YbYb8Ta4 cuboctahedra, faces with four equivalent TaYb12 cuboctahedra, and faces with fourteen YbYb8Ta4 cuboctahedra. There are four shorter (3.45 Å) and four longer (3.49 Å) Yb–Yb bond lengths. All Yb–Ta bond lengths are 3.45 Å. In the second Yb site, Yb is bonded to eight equivalent Yb and four equivalent Ta atoms to form YbYb8Ta4 cuboctahedra that share corners with four equivalent YbYb8Ta4 cuboctahedra, corners with eight equivalent TaYb12 cuboctahedra, edges with twenty-four YbYb8Ta4 cuboctahedra, faces with six equivalent TaYb12 cuboctahedra, and faces with twelve YbYb8Ta4 cuboctahedra. All Yb–Ta bond lengths are 3.49 Å. Ta is bonded to twelve Yb atoms to form TaYb12 cuboctahedra that share corners with four equivalent TaYb12 cuboctahedra, corners with eight equivalent YbYb8Ta4 cuboctahedra, edges with eight equivalent TaYb12 cuboctahedra, edges with sixteen equivalent YbYb8Ta4 cuboctahedra, faces with four equivalent TaYb12 cuboctahedra, and faces with fourteen YbYb8Ta4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2GaC by Materials Project

Ta2GaC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ta is bonded in a 3-coordinate geometry to three equivalent Ga and three equivalent C atoms. All Ta–Ga bond lengths are 2.83 Å. All Ta–C bond lengths are 2.18 Å. Ga is bonded in a 12-coordinate geometry to six equivalent Ta atoms. C is bonded to six equivalent Ta atoms to form edge-sharing CTa6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2AlC by Materials Project

Ta2AlC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ta is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Ta–Al bond lengths are 2.86 Å. All Ta–C bond lengths are 2.19 Å. Al is bonded in a 12-coordinate geometry to six equivalent Ta atoms. C is bonded to six equivalent Ta atoms to form edge-sharing CTa6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5Na3Ta7NbO24 by Materials Project

K5Na3Ta7NbO24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight equivalent NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, a faceface with one NbO6 octahedra, and faces with seven TaO6 octahedra. There are four shorter (2.84 Å) and eight longer (2.85 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, a faceface with one NbO6 octahedra, and faces with seven TaO6 octahedra. There are eight shorter (2.84 Å) and four longer (2.85 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight equivalent NaO12 cuboctahedra, faces with six KO12 cuboctahedra, a faceface with one NbO6 octahedra, and faces with seven TaO6 octahedra. There are four shorter (2.84 Å) and eight longer (2.85 Å) K–O bond lengths. In the fourth K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight equivalent KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, a faceface with one NbO6 octahedra, and faces with seven TaO6 octahedra. There are eight shorter (2.84 Å) and four longer (2.85 Å) K–O bond lengths. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with twelve KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, a faceface with one NbO6 octahedra, and faces with seven TaO6 octahedra. All Na–O bond lengths are 2.83 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, a faceface with one NbO6 octahedra, and faces with seven TaO6 octahedra. There are eight shorter (2.83 Å) and four longer (2.84 Å) Na–O bond lengths. 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, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.00 Å) and three longer (2.01 Å) Ta–O bond lengths. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.00 Å) and three longer (2.01 Å) Ta–O bond lengths. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.00 Å) and three longer (2.01 Å) Ta–O bond lengths. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four TaO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.00 Å) and two longer (2.01 Å) Ta–O bond lengths. In the fifth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent TaO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ta–O bond distances ranging from 1.99–2.01 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six TaO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.01 Å) and three longer (2.02 Å) Nb–O bond lengths. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, one Ta5+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, and two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, and two Ta5+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, one Ta5+, and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two Ta5+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two Ta5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four K1+, one Ta5+, and one Nb5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, one Ta5+, and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5Na3Ta5Nb3O24 by Materials Project

K5Na3Ta5Nb3O24 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, faces with three NbO6 octahedra, and faces with five TaO6 octahedra. There are four shorter (2.84 Å) and eight longer (2.85 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, faces with three NbO6 octahedra, and faces with five TaO6 octahedra. There are eight shorter (2.84 Å) and four longer (2.85 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, faces with three NbO6 octahedra, and faces with five TaO6 octahedra. There are eight shorter (2.84 Å) and four longer (2.85 Å) K–O bond lengths. In the fourth K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with six KO12 cuboctahedra, faces with three NbO6 octahedra, and faces with five TaO6 octahedra. There are four shorter (2.84 Å) and eight longer (2.85 Å) K–O bond lengths. In the fifth K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with three NbO6 octahedra, and faces with five TaO6 octahedra. There are eight shorter (2.84 Å) and four longer (2.85 Å) K–O bond lengths. There are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with twelve KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with three NbO6 octahedra, and faces with five TaO6 octahedra. All Na–O bond lengths are 2.83 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, faces with three NbO6 octahedra, and faces with five TaO6 octahedra. There are eight shorter (2.83 Å) and four longer (2.84 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, faces with three NbO6 octahedra, and faces with five TaO6 octahedra. There are eight shorter (2.83 Å) and four longer (2.84 Å) Na–O bond lengths. 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, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.00 Å) and five longer (2.01 Å) Ta–O bond lengths. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four TaO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ta–O bond distances ranging from 2.00–2.02 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four NbO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.00 Å) and three longer (2.01 Å) Ta–O bond lengths. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four TaO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ta–O bond distances ranging from 2.00–2.02 Å. In the fifth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four TaO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ta–O bond distances ranging from 2.00–2.02 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four TaO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.01 Å) and three longer (2.02 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four TaO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 2.00–2.02 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four NbO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 2.00–2.02 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, one Ta5+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, and two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, one Ta5+, and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two Ta5+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, one Ta5+, and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, and two Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, one Ta5+, and one Nb5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, one Ta5+, and one Nb5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, one Ta5+, and one Nb5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, one Ta5+, and one Nb5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, one Ta5+, and one Nb5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two Ta5+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two Ta5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to four K1+, one Ta5+, and one Nb5+ atom. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, one Ta5+, and one Nb5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two Ta5+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two Ta5+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two Nb5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaFe2Ge by Materials Project

TaFe2Ge 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 Ge atoms. All Ta–Fe bond lengths are 2.57 Å. All Ta–Ge bond lengths are 2.96 Å. Fe is bonded in a body-centered cubic geometry to four equivalent Ta and four equivalent Ge atoms. All Fe–Ge bond lengths are 2.57 Å. Ge is bonded in a distorted body-centered cubic geometry to six equivalent Ta and eight equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2MnV by Materials Project

Ta2VMn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ta2VMn ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to one V and one Mn atom. The Ta–V bond length is 2.33 Å. The Ta–Mn bond length is 2.15 Å. V is bonded in a linear geometry to two equivalent Ta atoms. Mn is bonded in a linear geometry to two equivalent Ta atoms.

36 MATERIALS SCIENCE↗