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DOE OSTI2020

Materials Data on TaNbV by Materials Project

NbTaV is beta Np-derived structured and crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. Ta is bonded in a 8-coordinate geometry to two equivalent Nb and two equivalent V atoms. Both Ta–Nb bond lengths are 2.91 Å. Both Ta–V bond lengths are 2.66 Å. Nb is bonded in a 8-coordinate geometry to two equivalent Ta, four equivalent Nb, and two equivalent V atoms. All Nb–Nb bond lengths are 2.84 Å. Both Nb–V bond lengths are 2.66 Å. V is bonded in a 4-coordinate geometry to two equivalent Ta and two equivalent Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2MnRu by Materials Project

Ta2MnRu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ta2MnRu ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to one Mn and one Ru atom. The Ta–Mn bond length is 2.19 Å. The Ta–Ru bond length is 2.24 Å. Mn is bonded in a linear geometry to two equivalent Ta atoms. Ru is bonded in a linear geometry to two equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2MoW by Materials Project

Ta2WMo 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 Mo atoms. All Ta–W bond lengths are 2.81 Å. All Ta–Mo bond lengths are 2.81 Å. W is bonded in a body-centered cubic geometry to eight equivalent Ta atoms. Mo is bonded in a body-centered cubic geometry to eight equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2ReRh by Materials Project

Ta2ReRh crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ta2ReRh ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to one Re and one Rh atom. The Ta–Re bond length is 2.29 Å. The Ta–Rh bond length is 2.34 Å. Re is bonded in a linear geometry to two equivalent Ta atoms. Rh is bonded in a linear geometry to two equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsSrTa6Cl18 by Materials Project

CsSrTa6Cl18 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 (3.89 Å) and six longer (4.05 Å) Cs–Cl bond lengths. Sr is bonded to six equivalent Cl atoms to form SrCl6 octahedra that share corners with six equivalent TaCl5 square pyramids. All Sr–Cl bond lengths are 2.94 Å. Ta is bonded to five Cl atoms to form distorted TaCl5 square pyramids that share a cornercorner with one SrCl6 octahedra and corners with four equivalent TaCl5 square pyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of Ta–Cl bond distances ranging from 2.45–2.61 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 3-coordinate geometry to one Cs, one Sr, and one Ta 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 Ta2MoPt by Materials Project

Ta2MoPt crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ta2MoPt ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to one Mo and one Pt atom. The Ta–Mo bond length is 2.30 Å. The Ta–Pt bond length is 2.49 Å. Mo is bonded in a linear geometry to two equivalent Ta atoms. Pt is bonded in a linear geometry to two equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaSiGe by Materials Project

TaGeSi is Titanium Disilicide-derived structured and crystallizes in the trigonal P3_212 space group. The structure is three-dimensional. Ta is bonded in a 10-coordinate geometry to five equivalent Ge and five equivalent Si atoms. There are a spread of Ta–Ge bond distances ranging from 2.66–2.89 Å. There are a spread of Ta–Si bond distances ranging from 2.65–2.86 Å. Ge is bonded in a 10-coordinate geometry to five equivalent Ta and five equivalent Si atoms. There are a spread of Ge–Si bond distances ranging from 2.62–2.88 Å. Si is bonded in a 10-coordinate geometry to five equivalent Ta and five equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2CrTc by Materials Project

Ta2CrTc crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ta2CrTc ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to one Cr and one Tc atom. The Ta–Cr bond length is 2.66 Å. The Ta–Tc bond length is 2.25 Å. Cr is bonded in a linear geometry to two equivalent Ta atoms. Tc is bonded in a linear geometry to two equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2ReW by Materials Project

Ta2WRe 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 Re atoms. All Ta–W bond lengths are 2.79 Å. All Ta–Re bond lengths are 2.79 Å. W is bonded in a body-centered cubic geometry to eight equivalent Ta atoms. Re is bonded in a distorted body-centered cubic geometry to eight equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Ni3Ge by Materials Project

Ta2Ni3Ge is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ta is bonded in a 12-coordinate geometry to nine equivalent Ni and three equivalent Ge atoms. There are three shorter (2.75 Å) and six longer (2.86 Å) Ta–Ni bond lengths. All Ta–Ge bond lengths are 2.86 Å. Ni is bonded to six equivalent Ta, four equivalent Ni, and two equivalent Ge atoms to form NiTa6Ni4Ge2 cuboctahedra that share corners with four equivalent GeTa6Ni6 cuboctahedra, corners with fourteen equivalent NiTa6Ni4Ge2 cuboctahedra, edges with six equivalent NiTa6Ni4Ge2 cuboctahedra, faces with six equivalent GeTa6Ni6 cuboctahedra, and faces with twelve equivalent NiTa6Ni4Ge2 cuboctahedra. There are two shorter (2.38 Å) and two longer (2.52 Å) Ni–Ni bond lengths. Both Ni–Ge bond lengths are 2.42 Å. Ge is bonded to six equivalent Ta and six equivalent Ni atoms to form GeTa6Ni6 cuboctahedra that share corners with twelve equivalent NiTa6Ni4Ge2 cuboctahedra, edges with six equivalent GeTa6Ni6 cuboctahedra, faces with two equivalent GeTa6Ni6 cuboctahedra, and faces with eighteen equivalent NiTa6Ni4Ge2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2VRe by Materials Project

Ta2VRe crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ta2VRe ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to one V and one Re atom. The Ta–V bond length is 2.35 Å. The Ta–Re bond length is 2.28 Å. V is bonded in a linear geometry to two equivalent Ta atoms. Re is bonded in a linear geometry to two equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2CrMo by Materials Project

Ta2MoCr crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ta2MoCr ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to one Mo and one Cr atom. The Ta–Mo bond length is 2.24 Å. The Ta–Cr bond length is 2.45 Å. Mo is bonded in a linear geometry to two equivalent Ta atoms. Cr is bonded in a linear geometry to two equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2AlRe by Materials Project

Ta2ReAl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ta2ReAl ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to one Re and one Al atom. The Ta–Re bond length is 2.22 Å. The Ta–Al bond length is 2.66 Å. Re is bonded in a linear geometry to two equivalent Ta atoms. Al is bonded in a linear geometry to two equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2VFe by Materials Project

Ta2VFe crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ta2VFe ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to one V and one Fe atom. The Ta–V bond length is 2.23 Å. The Ta–Fe bond length is 2.13 Å. V is bonded in a linear geometry to two equivalent Ta atoms. Fe is bonded in a linear geometry to two equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta9V2O25 by Materials Project

Ta9V2O25 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (1.98 Å) and four longer (2.02 Å) Ta–O bond lengths. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–30°. There are a spread of Ta–O bond distances ranging from 1.86–2.29 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with four TaO6 octahedra, corners with two equivalent VO4 tetrahedra, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–29°. There are a spread of Ta–O bond distances ranging from 1.88–2.27 Å. V+2.50+ is bonded to four equivalent O2- atoms to form distorted VO4 tetrahedra that share corners with four equivalent TaO6 octahedra and edges with two equivalent VO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. All V–O bond lengths are 1.91 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent V+2.50+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. The O–Ta bond length is 1.86 Å. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. The O–Ta bond length is 1.86 Å. In the sixth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLaTaNiO6 by Materials Project

SrLaTaNiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.88 Å. In the second Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–3.08 Å. In the third Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.91 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.62 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–3.10 Å. There are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.26–2.60 Å. In the second La3+ site, La3+ is bonded in a 11-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.54 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to five O2- atoms. There are two shorter (2.42 Å) and three longer (2.57 Å) La–O bond lengths. In the fourth La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.57 Å. In the fifth La3+ site, La3+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.88 Å. 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 two equivalent NiO6 octahedra and corners with four TaO6 octahedra. The corner-sharing octahedra tilt angles range from 19–26°. There are a spread of Ta–O bond distances ranging from 1.95–2.07 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–26°. There are a spread of Ta–O bond distances ranging from 1.95–2.08 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 and corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–23°. There are a spread of Ta–O bond distances ranging from 1.94–2.11 Å. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–29°. There are a spread of Ta–O bond distances ranging from 1.98–2.03 Å. In the fifth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–32°. There are a spread of Ta–O bond distances ranging from 1.94–2.05 Å. There are five inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six TaO6 octahedra. The corner-sharing octahedra tilt angles range from 15–23°. There are a spread of Ni–O bond distances ranging from 2.08–2.12 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six TaO6 octahedra. The corner-sharing octahedra tilt angles range from 16–29°. There are a spread of Ni–O bond distances ranging from 2.07–2.16 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with four TaO6 octahedra. The corner-sharing octahedra tilt angles range from 23–32°. There are a spread of Ni–O bond distances ranging from 2.03–2.15 Å. In the fourth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with four TaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–30°. There are a spread of Ni–O bond distances ranging from 2.03–2.13 Å. In the fifth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–30°. There are a spread of Ni–O bond distances ranging from 2.05–2.12 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Ta5+, and one Ni2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one Ta5+, and one Ni2+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Ta5+, and one Ni2+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Ta5+, and one Ni2+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one Ta5+, and one Ni2+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+, one Ta5+, and one Ni2+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Ta5+, and one Ni2+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, one Ta5+, and one Ni2+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two La3+, one Ta5+, and one Ni2+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+, one Ta5+, and one Ni2+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to one La3+, one Ta5+, and one Ni2+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Ta5+, and one Ni2+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ni2+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one La3+, one Ta5+, and one Ni2+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Ni2+ atoms. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ni2+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one La3+, one Ta5+, and one Ni2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2RePd by Materials Project

Ta2RePd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ta2RePd ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to one Re and one Pd atom. The Ta–Re bond length is 2.31 Å. The Ta–Pd bond length is 2.51 Å. Re is bonded in a linear geometry to two equivalent Ta atoms. Pd is bonded in a linear geometry to two equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2CuOs by Materials Project

Ta2OsCu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ta2OsCu ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to one Os and one Cu atom. The Ta–Os bond length is 2.28 Å. The Ta–Cu bond length is 2.60 Å. Os is bonded in a linear geometry to two equivalent Ta atoms. Cu is bonded in a linear geometry to two equivalent Ta atoms.

36 MATERIALS SCIENCE↗