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DOE OSTI2020

Materials Data on TaSi2 by Materials Project

TaSi2 is Titanium Disilicide-like structured and crystallizes in the hexagonal P6_222 space group. The structure is three-dimensional. Ta is bonded in a distorted q6 geometry to ten equivalent Si atoms. There are a spread of Ta–Si bond distances ranging from 2.62–2.84 Å. Si is bonded in a 10-coordinate geometry to five equivalent Ta and five equivalent Si atoms. There are a spread of Si–Si bond distances ranging from 2.57–2.84 Å.

36 MATERIALS SCIENCE↗
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Materials Data on KTa3CuO9 by Materials Project

KCuTa3O9 crystallizes in the orthorhombic Pnc2 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.08 Å. 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 31–41°. There are a spread of Ta–O bond distances ranging from 1.94–2.04 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 27–41°. There are a spread of Ta–O bond distances ranging from 1.95–2.06 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 27–41°. There are a spread of Ta–O bond distances ranging from 1.94–2.08 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.98 Å) and two longer (2.11 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.98 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Cu2+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent Ta5+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent Ta5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Ta5+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Ta5+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on TaSe2 by Materials Project

TaSe2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one TaSe2 ribbon oriented in the (1, 0, 0) direction. there are three inequivalent Ta4+ sites. In the first Ta4+ site, Ta4+ is bonded in a square co-planar geometry to four Se2- atoms. There are two shorter (2.63 Å) and two longer (2.67 Å) Ta–Se bond lengths. In the second Ta4+ site, Ta4+ is bonded in a trigonal planar geometry to three Se2- atoms. There are a spread of Ta–Se bond distances ranging from 2.40–2.49 Å. In the third Ta4+ site, Ta4+ is bonded to four Se2- atoms to form distorted edge-sharing TaSe4 tetrahedra. There are a spread of Ta–Se bond distances ranging from 2.46–2.69 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two Ta4+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two Ta4+ atoms. In the third Se2- site, Se2- is bonded in an L-shaped geometry to two equivalent Ta4+ atoms. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Ta4+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted single-bond geometry to one Ta4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on TaNO by Materials Project

TaON crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional and consists of one TaO ribbon oriented in the (0, 0, 1) direction and one Ta2N3O2 framework. In the TaO ribbon, Ta5+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ta–O bond lengths are 1.96 Å. O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the Ta2N3O2 framework, Ta5+ is bonded to three equivalent N3- and two equivalent O2- atoms to form corner-sharing TaN3O2 trigonal bipyramids. All Ta–N bond lengths are 1.93 Å. Both Ta–O bond lengths are 1.96 Å. N3- is bonded in a linear geometry to two equivalent Ta5+ atoms. O2- is bonded in a linear geometry to two equivalent Ta5+ atoms.

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Materials Data on CaTaF7 by Materials Project

CaTaF7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.24–2.69 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ca–F bond distances ranging from 2.29–2.58 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.31–2.65 Å. There are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a pentagonal bipyramidal geometry to seven F1- atoms. There are a spread of Ta–F bond distances ranging from 1.93–2.05 Å. In the second Ta5+ site, Ta5+ is bonded in a pentagonal bipyramidal geometry to seven F1- atoms. There are a spread of Ta–F bond distances ranging from 1.94–2.05 Å. In the third Ta5+ site, Ta5+ is bonded in a pentagonal bipyramidal geometry to seven F1- atoms. There are a spread of Ta–F bond distances ranging from 1.93–2.04 Å. There are twenty-one inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Ta5+ atom. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one Ta5+ atom. In the third F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Ta5+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Ta5+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ and one Ta5+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to two Ca2+ and one Ta5+ atom. In the seventh F1- site, F1- is bonded in a distorted linear geometry to one Ca2+ and one Ta5+ atom. In the eighth F1- site, F1- is bonded in a bent 120 degrees geometry to one Ca2+ and one Ta5+ atom. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to two Ca2+ and one Ta5+ atom. In the tenth F1- site, F1- is bonded in a distorted linear geometry to one Ca2+ and one Ta5+ atom. In the eleventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Ta5+ atom. In the twelfth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one Ta5+ atom. In the thirteenth F1- site, F1- is bonded in a bent 120 degrees geometry to one Ca2+ and one Ta5+ atom. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Ta5+ atom. In the fifteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Ta5+ atom. In the sixteenth F1- site, F1- is bonded in a bent 120 degrees geometry to one Ca2+ and one Ta5+ atom. In the seventeenth F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Ta5+ atom. In the eighteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Ta5+ atom. In the nineteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Ta5+ atom. In the twentieth F1- site, F1- is bonded in a bent 120 degrees geometry to one Ca2+ and one Ta5+ atom. In the twenty-first F1- site, F1- is bonded in a bent 120 degrees geometry to one Ca2+ and one Ta5+ atom.

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Materials Data on TaO3 by Materials Project

TaO3 is alpha Rhenium trioxide structured and crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ta is bonded to six equivalent O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Ta–O bond lengths are 1.98 Å. O is bonded in a linear geometry to two equivalent Ta atoms.

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Materials Data on BaTa2O6 by Materials Project

BaTa2O6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–3.21 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.73 Å. In the third Ba2+ site, Ba2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ba–O bond lengths are 2.66 Å. In the fourth Ba2+ site, Ba2+ is bonded in a hexagonal planar geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.71 Å. There are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–35°. There are a spread of Ta–O bond distances ranging from 1.93–2.05 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 3–34°. There are four shorter (1.99 Å) and two longer (2.02 Å) Ta–O bond lengths. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–34°. There are a spread of Ta–O bond distances ranging from 1.97–2.03 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Ba2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two equivalent 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 distorted bent 150 degrees geometry to one Ba2+ and two equivalent Ta5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the eighth O2- site, O2- is bonded to two equivalent Ba2+ and two equivalent Ta5+ atoms to form a mixture of distorted edge and corner-sharing OBa2Ta2 tetrahedra. In the ninth O2- site, O2- is bonded to two equivalent Ba2+ and two equivalent Ta5+ atoms to form a mixture of distorted edge and corner-sharing OBa2Ta2 tetrahedra.

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Materials Data on TaPbSe2 by Materials Project

PbTaSe2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ta is bonded to six equivalent Se atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. All Ta–Se bond lengths are 2.61 Å. Pb is bonded in a distorted linear geometry to two equivalent Se atoms. Both Pb–Se bond lengths are 3.08 Å. Se is bonded in a 4-coordinate geometry to three equivalent Ta and one Pb atom.

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Materials Data on Ta2Co by Materials Project

Ta2Co is Khatyrkite structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ta is bonded in a 4-coordinate geometry to four equivalent Co atoms. All Ta–Co bond lengths are 2.62 Å. Co is bonded in a 10-coordinate geometry to eight equivalent Ta and two equivalent Co atoms. Both Co–Co bond lengths are 2.49 Å.

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Materials Data on TaAlNi2 by Materials Project

Ni2AlTa 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 Ni atoms. All Ta–Ni bond lengths are 2.59 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Ta and four equivalent Al atoms. All Ni–Al bond lengths are 2.59 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Ni atoms.

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Materials Data on Ba2Ta6Te2O21 by Materials Project

Ba2Ta6Te2O21 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.22 Å. 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 0–13°. There are a spread of Ta–O bond distances ranging from 1.94–2.05 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Ta–O bond distances ranging from 1.88–2.20 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Ta–O bond distances ranging from 1.89–2.19 Å. Te4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.90 Å) and two longer (1.92 Å) Te–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Ta5+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Ta5+, and one Te4+ atom. 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 distorted linear geometry to one Ba2+ and two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to one Ba2+ and two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Ta5+ atoms.

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Materials Data on LiTaW2 by Materials Project

LiTaW2 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 W atoms. All Li–W bond lengths are 2.75 Å. Ta is bonded in a body-centered cubic geometry to eight equivalent W atoms. All Ta–W bond lengths are 2.75 Å. W is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Ta atoms.

36 MATERIALS SCIENCE↗
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Materials Data on TaAsPb2 by Materials Project

TaPb2As 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 Pb atoms. All Ta–Pb bond lengths are 3.14 Å. Pb is bonded in a body-centered cubic geometry to four equivalent Ta and four equivalent As atoms. All Pb–As bond lengths are 3.14 Å. As is bonded in a body-centered cubic geometry to eight equivalent Pb atoms.

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Materials Data on Ta2H by Materials Project

Ta2H crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Ta2H sheet oriented in the (0, 0, 1) direction. Ta is bonded in a bent 120 degrees geometry to two equivalent H atoms. Both Ta–H bond lengths are 1.91 Å. H is bonded to four equivalent Ta atoms to form corner-sharing HTa4 tetrahedra.

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Materials Data on Ta4Cu2O11 by Materials Project

Cu2Ta4O11 crystallizes in the monoclinic C2/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. There are a spread of Ta–O bond distances ranging from 1.97–2.03 Å. In the second 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 TaO7 pentagonal bipyramids, and edges with four TaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–46°. There are a spread of Ta–O bond distances ranging from 1.93–2.43 Å. In the third 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 equivalent TaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Ta–O bond distances ranging from 2.00–2.50 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.88 Å. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.88 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Ta5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Ta5+ and one Cu1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Cu1+ atom.

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Materials Data on Ta2C by Materials Project

Ta2C is trigonal omega structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Ta2C sheet oriented in the (0, 0, 1) direction. Ta is bonded in a distorted T-shaped geometry to three equivalent C atoms. All Ta–C bond lengths are 2.20 Å. C is bonded to six equivalent Ta atoms to form edge-sharing CTa6 octahedra.

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Materials Data on Ta3O7F by Materials Project

Ta3O7F crystallizes in the orthorhombic Cmmm 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 two equivalent TaO6 octahedra, corners with four equivalent TaO6F pentagonal bipyramids, and edges with two equivalent TaO6F pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. 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- and one F1- atom to form TaO6F pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, corners with three equivalent TaO6F pentagonal bipyramids, an edgeedge with one TaO6 octahedra, and edges with two equivalent TaO6F pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There are a spread of Ta–O bond distances ranging from 1.95–2.09 Å. The Ta–F bond length is 2.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. F1- is bonded in a distorted linear geometry to two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on TaGe2 by Materials Project

TaGe2 is Titanium Disilicide-like structured and crystallizes in the hexagonal P6_222 space group. The structure is three-dimensional. Ta is bonded in a 10-coordinate geometry to ten equivalent Ge atoms. There are a spread of Ta–Ge bond distances ranging from 2.70–2.91 Å. Ge is bonded in a 10-coordinate geometry to five equivalent Ta and five equivalent Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.68–2.91 Å.

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