Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Ta”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,567 records · Page 87
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ta2CS2 by Materials Project

Ta2S2C crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Ta2S2C sheet oriented in the (0, 0, 1) direction. Ta4+ is bonded to three equivalent C4- and three equivalent S2- atoms to form a mixture of edge and corner-sharing TaC3S3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–C bond lengths are 2.24 Å. All Ta–S bond lengths are 2.50 Å. C4- is bonded to six equivalent Ta4+ atoms to form edge-sharing CTa6 octahedra. S2- is bonded in a 3-coordinate geometry to three equivalent Ta4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaP4(SCl)5 by Materials Project

TaP4(SCl)5 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two TaP4(SCl)5 clusters. Ta3+ is bonded in a distorted octahedral geometry to one S2- and five Cl1- atoms. The Ta–S bond length is 2.73 Å. There are a spread of Ta–Cl bond distances ranging from 2.29–2.37 Å. There are four inequivalent P3+ sites. In the first P3+ site, P3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 1.99–2.11 Å. In the second P3+ site, P3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.13–2.16 Å. In the third P3+ site, P3+ is bonded in a single-bond geometry to one S2- atom. The P–S bond length is 2.06 Å. In the fourth P3+ site, P3+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.13 Å) and one longer (2.17 Å) P–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two P3+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two P3+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to one Ta3+ and one P3+ atom. In the fourth S2- site, S2- is bonded in a distorted L-shaped geometry to two P3+ atoms. In the fifth S2- site, S2- is bonded in a water-like geometry to two P3+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaBiO4 by Materials Project

BiTaO4 crystallizes in the triclinic P-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 corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 23–38°. There are a spread of Ta–O bond distances ranging from 1.93–2.08 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 23–38°. There are a spread of Ta–O bond distances ranging from 1.90–2.18 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.67 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.81 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ta5+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+ and three Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Te4Br10O by Materials Project

Ta2Te4OBr10 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one Ta2Te4OBr10 cluster. Ta4+ is bonded to one O2- and five Br1- atoms to form distorted corner-sharing TaBr5O octahedra. The corner-sharing octahedral tilt angles are 0°. The Ta–O bond length is 1.90 Å. There are a spread of Ta–Br bond distances ranging from 2.49–2.70 Å. There are two inequivalent Te1+ sites. In the first Te1+ site, Te1+ is bonded in a single-bond geometry to one Br1- atom. The Te–Br bond length is 3.19 Å. In the second Te1+ site, Te1+ is bonded in a single-bond geometry to one Br1- atom. The Te–Br bond length is 3.41 Å. O2- is bonded in a linear geometry to two equivalent Ta4+ atoms. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Ta4+ and one Te1+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Ta4+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Ta4+ and one Te1+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Ta4+ atom. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Ta4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Ta4(O6F)2 by Materials Project

Ca3Ta4(O6F)2 crystallizes in the cubic P4_332 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Ca–O bond distances ranging from 2.48–2.77 Å. Both Ca–F bond lengths are 2.24 Å. There are two 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 40–44°. There are a spread of Ta–O bond distances ranging from 1.98–2.01 Å. In the second Ta5+ site, Ta5+ is bonded to six equivalent O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 40°. All Ta–O bond lengths are 1.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two equivalent Ta5+ atoms. F1- is bonded in a trigonal planar geometry to three equivalent Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Ta2(OF2)3 by Materials Project

Li2Ta2(OF2)3 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.89–2.27 Å. Ta5+ is bonded to three O2- and three F1- atoms to form corner-sharing TaO3F3 octahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Ta–O bond distances ranging from 1.90–1.94 Å. There are a spread of Ta–F bond distances ranging from 1.98–2.04 Å. There are two 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 equivalent Ta5+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Ta5+ atom. In the second F1- site, F1- is bonded in a linear geometry to one Li1+ and one Ta5+ atom. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one Ta5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaF5 by Materials Project

TaF5 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two TaF5 clusters. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six F1- atoms to form corner-sharing TaF6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ta–F bond distances ranging from 1.86–2.10 Å. In the second Ta5+ site, Ta5+ is bonded to six F1- atoms to form corner-sharing TaF6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ta–F bond distances ranging from 1.86–2.10 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ta5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ta5+ atom. In the third F1- site, F1- is bonded in a linear geometry to two Ta5+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Ta5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Ta5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Ta5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaTaAlO5 by Materials Project

CaAlTaO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.54 Å. 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 and corners with four equivalent AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Ta–O bond distances ranging from 1.98–2.01 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 equivalent AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are four shorter (1.99 Å) and two longer (2.02 Å) Ta–O bond lengths. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four TaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–53°. There is two shorter (1.77 Å) and two longer (1.78 Å) Al–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ta5+, and one Al3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ta5+, and one Al3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Ca2+, one Ta5+, and one Al3+ atom to form distorted corner-sharing OCa2TaAl tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ta5+, and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2TiO6 by Materials Project

TiTa2O6 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with six equivalent TaO6 octahedra, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Ti–O bond distances ranging from 2.08–2.10 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with six equivalent TaO6 octahedra, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are two shorter (2.03 Å) and four longer (2.10 Å) Ti–O bond lengths. There are two inequivalent Ta4+ sites. In the first Ta4+ site, Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with five equivalent TaO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of Ta–O bond distances ranging from 2.00–2.08 Å. In the second Ta4+ site, Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with five equivalent TaO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of Ta–O bond distances ranging from 1.95–2.12 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Ti4+ and two Ta4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent Ta4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Ti4+ and one Ta4+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ti4+ and two Ta4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2EuTa5O15 by Materials Project

K2EuTa5O15 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.86–3.24 Å. Eu3+ is bonded to twelve O2- atoms to form EuO12 cuboctahedra that share faces with two equivalent EuO12 cuboctahedra and faces with eight equivalent TaO6 octahedra. There are four shorter (2.65 Å) and eight longer (2.72 Å) Eu–O bond lengths. 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 six TaO6 octahedra and faces with two equivalent EuO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–36°. There are a spread of Ta–O bond distances ranging from 1.92–2.05 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 0–31°. There is two shorter (1.98 Å) and four longer (2.00 Å) Ta–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent K1+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Eu3+, and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Eu3+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaI4 by Materials Project

TaI4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one TaI4 cluster. there are two inequivalent Ta4+ sites. In the first Ta4+ site, Ta4+ is bonded to six I1- atoms to form a mixture of edge and face-sharing TaI6 octahedra. There are a spread of Ta–I bond distances ranging from 2.68–2.90 Å. In the second Ta4+ site, Ta4+ is bonded to six I1- atoms to form face-sharing TaI6 octahedra. There are a spread of Ta–I bond distances ranging from 2.67–2.92 Å. There are eight inequivalent I1- sites. In the first I1- site, I1- is bonded in a water-like geometry to two equivalent Ta4+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two Ta4+ atoms. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two Ta4+ atoms. In the fourth I1- site, I1- is bonded in a single-bond geometry to one Ta4+ atom. In the fifth I1- site, I1- is bonded in a single-bond geometry to one Ta4+ atom. In the sixth I1- site, I1- is bonded in a single-bond geometry to one Ta4+ atom. In the seventh I1- site, I1- is bonded in a 2-coordinate geometry to two Ta4+ atoms. In the eighth I1- site, I1- is bonded in a single-bond geometry to one Ta4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbTaN2 by Materials Project

RbTaN2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Rb–N bond distances ranging from 3.15–3.55 Å. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to five N3- atoms. There are a spread of Rb–N bond distances ranging from 3.03–3.46 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to four N3- atoms to form corner-sharing TaN4 tetrahedra. All Ta–N bond lengths are 1.95 Å. In the second Ta5+ site, Ta5+ is bonded to four N3- atoms to form corner-sharing TaN4 tetrahedra. All Ta–N bond lengths are 1.95 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to four Rb1+ and two equivalent Ta5+ atoms. In the second N3- site, N3- is bonded in a distorted bent 150 degrees geometry to three equivalent Rb1+ and two Ta5+ atoms. In the third N3- site, N3- is bonded in a distorted bent 150 degrees geometry to three Rb1+ and two equivalent Ta5+ atoms. In the fourth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to three Rb1+ and two Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Ta2AgSe12 by Materials Project

Rb3Ta2AgSe12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se+1.33- atoms. There are a spread of Rb–Se bond distances ranging from 3.50–3.80 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se+1.33- atoms. There are a spread of Rb–Se bond distances ranging from 3.52–3.98 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se+1.33- atoms. There are a spread of Rb–Se bond distances ranging from 3.60–4.01 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to seven Se+1.33- atoms to form distorted TaSe7 pentagonal bipyramids that share an edgeedge with one AgSe4 trigonal pyramid. There are a spread of Ta–Se bond distances ranging from 2.47–2.86 Å. In the second Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven Se+1.33- atoms. There are a spread of Ta–Se bond distances ranging from 2.45–2.96 Å. Ag3+ is bonded to four Se+1.33- atoms to form distorted AgSe4 trigonal pyramids that share an edgeedge with one TaSe7 pentagonal bipyramid. There are a spread of Ag–Se bond distances ranging from 2.57–2.79 Å. There are twelve inequivalent Se+1.33- sites. In the first Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one Se+1.33- atom. The Se–Se bond length is 2.45 Å. In the second Se+1.33- site, Se+1.33- is bonded in a 5-coordinate geometry to three Rb1+, one Ta5+, and one Ag3+ atom. In the third Se+1.33- site, Se+1.33- is bonded in a 3-coordinate geometry to one Rb1+ and two Se+1.33- atoms. There are one shorter (2.43 Å) and one longer (2.50 Å) Se–Se bond lengths. In the fourth Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to four Rb1+, one Ta5+, and one Ag3+ atom. In the fifth Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, one Ag3+, and one Se+1.33- atom. In the sixth Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Ta5+ atom. In the seventh Se+1.33- site, Se+1.33- is bonded in a 6-coordinate geometry to two Rb1+, one Ta5+, one Ag3+, and two Se+1.33- atoms. The Se–Se bond length is 2.86 Å. In the eighth Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to one Rb1+, two Ta5+, and one Se+1.33- atom. The Se–Se bond length is 2.43 Å. In the ninth Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one Se+1.33- atom. In the tenth Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to three Rb1+, one Ta5+, and one Se+1.33- atom. In the eleventh Se+1.33- site, Se+1.33- is bonded in a 3-coordinate geometry to two Rb1+, two Ta5+, and one Se+1.33- atom. In the twelfth Se+1.33- site, Se+1.33- is bonded in a distorted L-shaped geometry to one Rb1+ and two Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaPNCl7 by Materials Project

TaPNCl7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two TaPNCl7 clusters. Ta5+ is bonded to one N3- and five Cl1- atoms to form distorted TaNCl5 octahedra that share a cornercorner with one PNCl3 tetrahedra and an edgeedge with one TaNCl5 octahedra. The Ta–N bond length is 1.89 Å. There are a spread of Ta–Cl bond distances ranging from 2.32–2.74 Å. P5+ is bonded to one N3- and three Cl1- atoms to form PNCl3 tetrahedra that share a cornercorner with one TaNCl5 octahedra. The corner-sharing octahedral tilt angles are 25°. The P–N bond length is 1.55 Å. There is two shorter (1.99 Å) and one longer (2.00 Å) P–Cl bond length. N3- is bonded in a bent 150 degrees geometry to one Ta5+ and one P5+ atom. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the third Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Ta5+ atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTaN2 by Materials Project

KTaN2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted rectangular see-saw-like geometry to four N3- atoms. There are a spread of K–N bond distances ranging from 2.86–2.91 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of K–N bond distances ranging from 2.92–3.07 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to four N3- atoms to form corner-sharing TaN4 tetrahedra. There is one shorter (1.94 Å) and three longer (1.95 Å) Ta–N bond length. In the second Ta5+ site, Ta5+ is bonded to four N3- atoms to form corner-sharing TaN4 tetrahedra. All Ta–N bond lengths are 1.95 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two K1+ and two equivalent Ta5+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Ta5+ atoms. In the third N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Ta5+ atoms. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to two K1+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaH20C6N3Cl4 by Materials Project

TaC4H12(NCl2)2(CH3)2NH2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four dimethylazanium molecules and four TaC4H12(NCl2)2 clusters. In each TaC4H12(NCl2)2 cluster, Ta5+ is bonded to two N3- and four Cl1- atoms to form TaN2Cl4 octahedra that share corners with four CH3N tetrahedra. There is one shorter (1.98 Å) and one longer (2.00 Å) Ta–N bond length. There are a spread of Ta–Cl bond distances ranging from 2.42–2.55 Å. There are four inequivalent C2- sites. In the first C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one TaN2Cl4 octahedra and a cornercorner with one CH3N tetrahedra. The corner-sharing octahedral tilt angles are 56°. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one TaN2Cl4 octahedra and a cornercorner with one CH3N tetrahedra. The corner-sharing octahedral tilt angles are 54°. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the third C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one TaN2Cl4 octahedra and a cornercorner with one CH3N tetrahedra. The corner-sharing octahedral tilt angles are 54°. The C–N bond length is 1.46 Å. There are a spread of C–H bond distances ranging from 1.09–1.11 Å. In the fourth C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one TaN2Cl4 octahedra and a cornercorner with one CH3N tetrahedra. The corner-sharing octahedral tilt angles are 57°. The C–N bond length is 1.46 Å. All C–H bond lengths are 1.10 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one Ta5+ and two C2- atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to one Ta5+ and two C2- atoms. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3Bi7O18 by Materials Project

Bi7Ta3O18 crystallizes in the monoclinic C2/m 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 three equivalent TaO6 octahedra and a cornercorner with one BiO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 13–34°. There are a spread of Ta–O bond distances ranging from 1.92–2.15 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, corners with two equivalent BiO7 pentagonal bipyramids, and edges with four BiO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 32°. There are four shorter (2.00 Å) and two longer (2.02 Å) Ta–O bond lengths. There are six inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, corners with two equivalent BiO7 pentagonal bipyramids, edges with two equivalent TaO6 octahedra, and edges with two equivalent BiO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There are a spread of Bi–O bond distances ranging from 2.25–2.92 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.76 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.32–2.68 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.98 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.84 Å. In the sixth Bi3+ site, Bi3+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, corners with two equivalent BiO7 pentagonal bipyramids, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Bi–O bond distances ranging from 2.30–2.78 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the second O2- site, O2- is bonded to four Bi3+ atoms to form corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ta5+ and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta5+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta5+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+ and two Bi3+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Bi3+ atoms. In the eleventh O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta5+ and two Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaTe2 by Materials Project

TaTe2 is Molybdenite-like structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one TaTe2 sheet oriented in the (2, 0, -1) direction. there are two inequivalent Ta4+ sites. In the first Ta4+ site, Ta4+ is bonded to six Te2- atoms to form distorted edge-sharing TaTe6 octahedra. There are four shorter (2.85 Å) and two longer (2.91 Å) Ta–Te bond lengths. In the second Ta4+ site, Ta4+ is bonded to six Te2- atoms to form distorted edge-sharing TaTe6 octahedra. There are a spread of Ta–Te bond distances ranging from 2.69–2.94 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the second Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ta4+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ta4+ atoms.

36 MATERIALS SCIENCE↗