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DOE OSTI2020

Materials Data on LaTa3O9 by Materials Project

LaTa3O9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with three equivalent LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, and faces with eight TaO6 octahedra. There are a spread of La–O bond distances ranging from 2.66–2.80 Å. There are three 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 and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Ta–O bond distances ranging from 1.96–2.02 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with three equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Ta–O bond distances ranging from 1.91–2.10 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with three equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Ta–O bond distances ranging from 1.93–2.08 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent La3+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent La3+ and two Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta9PO25 by Materials Project

Ta9PO25 crystallizes in the tetragonal I-4 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 0–4°. There is two shorter (1.94 Å) and four longer (2.01 Å) Ta–O bond length. 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 3–30°. There are a spread of Ta–O bond distances ranging from 1.85–2.25 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, a cornercorner with one PO4 tetrahedra, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 3–30°. There are a spread of Ta–O bond distances ranging from 1.84–2.25 Å. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent TaO6 octahedra. The corner-sharing octahedral tilt angles are 39°. All P–O bond lengths are 1.55 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three 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 3-coordinate geometry to three Ta5+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one P5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Ta3AgO8 by Materials Project

Ta3AgO8 is Brookite-derived structured and crystallizes in the monoclinic P2_1/c 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 29–50°. There are a spread of Ta–O bond distances ranging from 1.92–2.09 Å. In the second Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.88–2.35 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–50°. There are a spread of Ta–O bond distances ranging from 1.87–2.38 Å. Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.35–2.61 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ta5+ and one Ag1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ta5+ and one Ag1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Ag1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Ag1+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ta5+ and one Ag1+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ta5+ and one Ag1+ atom. 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.

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Materials Data on Li2Ta4O11 by Materials Project

Li2Ta4O11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with three equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Li–O bond distances ranging from 2.04–2.22 Å. There are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ta–O bond distances ranging from 1.98–2.47 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent LiO4 trigonal pyramids. All Ta–O bond lengths are 2.01 Å. In the third Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ta–O bond distances ranging from 1.98–2.49 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ta5+ atoms. In the fifth O2- site, O2- is bonded to one Li1+ and three Ta5+ atoms to form distorted corner-sharing OLiTa3 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ta5+ atoms.

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Materials Data on Ta2CrNO5 by Materials Project

Ta2CrNO5 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent TaO6 octahedra, corners with four equivalent CrNO5 octahedra, an edgeedge with one TaN2O4 octahedra, and an edgeedge with one CrNO5 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Ta–O bond distances ranging from 1.93–2.06 Å. In the second Ta5+ site, Ta5+ is bonded to two equivalent N3- and four O2- atoms to form TaN2O4 octahedra that share corners with four equivalent TaN2O4 octahedra, corners with four equivalent CrNO5 octahedra, an edgeedge with one TaO6 octahedra, and an edgeedge with one CrNO5 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There is one shorter (1.92 Å) and one longer (1.97 Å) Ta–N bond length. There are a spread of Ta–O bond distances ranging from 1.96–2.24 Å. Cr3+ is bonded to one N3- and five O2- atoms to form CrNO5 octahedra that share corners with eight TaO6 octahedra and edges with two TaO6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. The Cr–N bond length is 2.03 Å. There are a spread of Cr–O bond distances ranging from 2.04–2.07 Å. N3- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Cr3+ atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ta5+ and one Cr3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Cr3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Cr3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Cr3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Cr3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaTiRu2 by Materials Project

TiTaRu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Ti–Ru bond lengths are 2.71 Å. Ta is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Ta–Ru bond lengths are 2.71 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTaRh2 by Materials Project

LiTaRh2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Li–Rh bond lengths are 2.66 Å. Ta is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Ta–Rh bond lengths are 2.66 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTaRu2 by Materials Project

LiTaRu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Li–Ru bond lengths are 2.65 Å. Ta is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Ta–Ru bond lengths are 2.65 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaAlRu2 by Materials Project

Ru2AlTa 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 eight equivalent Ru atoms. All Ta–Ru bond lengths are 2.68 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Ta and four equivalent Al atoms. All Ru–Al bond lengths are 2.68 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScTaOs2 by Materials Project

ScTaOs2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to eight equivalent Os atoms. All Sc–Os bond lengths are 2.77 Å. Ta is bonded in a body-centered cubic geometry to eight equivalent Os atoms. All Ta–Os bond lengths are 2.77 Å. Os is bonded in a body-centered cubic geometry to four equivalent Sc and four equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErTaRu2 by Materials Project

ErTaRu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Er–Ru bond lengths are 2.82 Å. Ta is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Ta–Ru bond lengths are 2.82 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTaRu2 by Materials Project

MgTaRu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Mg–Ru bond lengths are 2.71 Å. Ta is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Ta–Ru bond lengths are 2.71 Å. Ru 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 HfTaRe2 by Materials Project

HfTaRe2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to eight equivalent Re atoms. All Hf–Re bond lengths are 2.81 Å. Ta is bonded in a body-centered cubic geometry to eight equivalent Re atoms. All Ta–Re bond lengths are 2.81 Å. Re is bonded in a body-centered cubic geometry to four equivalent Hf and four equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfTaTc2 by Materials Project

HfTaTc2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to eight equivalent Tc atoms. All Hf–Tc bond lengths are 2.79 Å. Ta is bonded in a body-centered cubic geometry to eight equivalent Tc atoms. All Ta–Tc bond lengths are 2.79 Å. Tc is bonded in a body-centered cubic geometry to four equivalent Hf and four equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbTaRu2 by Materials Project

YbTaRu2 is Heusler structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. There are two shorter (2.76 Å) and six longer (2.79 Å) Yb–Ru bond lengths. Ta is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. There are two shorter (2.77 Å) and six longer (2.79 Å) Ta–Ru bond lengths. Ru is bonded in a body-centered cubic geometry to four equivalent Yb and four equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaZnRu2 by Materials Project

TaRu2Zn 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 eight equivalent Ru atoms. All Ta–Ru bond lengths are 2.68 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Ta and four equivalent Zn atoms. All Ru–Zn bond lengths are 2.68 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmTaRu2 by Materials Project

TmTaRu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Tm–Ru bond lengths are 2.82 Å. Ta is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Ta–Ru bond lengths are 2.82 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmTaOs2 by Materials Project

TmTaOs2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to eight equivalent Os atoms. All Tm–Os bond lengths are 2.83 Å. Ta is bonded in a body-centered cubic geometry to eight equivalent Os atoms. All Ta–Os bond lengths are 2.83 Å. Os is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent Ta atoms.

36 MATERIALS SCIENCE↗