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 1,711 records · Page 95
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on La7Ta3(W2O15)2 by Materials Project

La7Ta3W4O30 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.94 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–3.01 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.90 Å. In the fourth La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share faces with four TaO6 octahedra and faces with four WO6 octahedra. There are a spread of La–O bond distances ranging from 2.56–2.76 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, corners with four WO6 octahedra, and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 35–36°. There are two shorter (2.00 Å) and four longer (2.03 Å) Ta–O bond lengths. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with two WO6 octahedra, and a faceface with one LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 30–36°. There are a spread of Ta–O bond distances ranging from 1.88–2.29 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share a cornercorner with one WO6 octahedra, corners with two TaO6 octahedra, and a faceface with one LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 29–35°. There are a spread of W–O bond distances ranging from 1.85–2.19 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share a cornercorner with one WO6 octahedra, corners with two TaO6 octahedra, and a faceface with one LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 29–35°. There are a spread of W–O bond distances ranging from 1.85–2.18 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two La3+, one Ta5+, and one W6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two W6+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two La3+, one Ta5+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two La3+ and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two La3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two La3+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Ta5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one W6+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one W6+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Ta5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one W6+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one W6+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+, one Ta5+, and one W6+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ta5+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+, one Ta5+, and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Mn(ReSe4)2 by Materials Project

TaReMnSe4TaSe2ReSe2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one ReSe2 sheet oriented in the (0, 0, 1) direction; one TaReMnSe4 sheet oriented in the (0, 0, 1) direction; and one TaSe2 sheet oriented in the (0, 0, 1) direction. In the ReSe2 sheet, Re3+ is bonded to six Se2- atoms to form distorted edge-sharing ReSe6 pentagonal pyramids. All Re–Se bond lengths are 2.54 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Re3+ atoms. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Re3+ atoms. In the TaReMnSe4 sheet, Ta4+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share corners with six equivalent MnSe6 octahedra, edges with six equivalent TaSe6 pentagonal pyramids, and a faceface with one MnSe6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (2.61 Å) and three longer (2.64 Å) Ta–Se bond lengths. Re3+ is bonded to six Se2- atoms to form distorted ReSe6 pentagonal pyramids that share corners with six equivalent MnSe6 octahedra, edges with six equivalent ReSe6 pentagonal pyramids, and a faceface with one MnSe6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (2.51 Å) and three longer (2.65 Å) Re–Se bond lengths. Mn2+ is bonded to six Se2- atoms to form MnSe6 octahedra that share corners with six equivalent TaSe6 pentagonal pyramids, corners with six equivalent ReSe6 pentagonal pyramids, edges with six equivalent MnSe6 octahedra, a faceface with one TaSe6 pentagonal pyramid, and a faceface with one ReSe6 pentagonal pyramid. There are three shorter (2.56 Å) and three longer (2.64 Å) Mn–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Ta4+ and three equivalent Mn2+ atoms to form distorted edge-sharing SeTa3Mn3 pentagonal pyramids. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Re3+ and three equivalent Mn2+ atoms. In the third Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Re3+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Ta4+ atoms. In the TaSe2 sheet, Ta4+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. All Ta–Se bond lengths are 2.61 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Ta4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3VS6 by Materials Project

Ta3VS6 is Ilmenite-like structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are two inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded to six equivalent S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with six equivalent VS6 octahedra and edges with six equivalent TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. All Ta–S bond lengths are 2.49 Å. In the second Ta3+ site, Ta3+ is bonded to six equivalent S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with three equivalent VS6 octahedra, edges with six TaS6 pentagonal pyramids, and a faceface with one VS6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are three shorter (2.48 Å) and three longer (2.50 Å) Ta–S bond lengths. V3+ is bonded to six equivalent S2- atoms to form VS6 octahedra that share corners with twelve TaS6 pentagonal pyramids and faces with two equivalent TaS6 pentagonal pyramids. All V–S bond lengths are 2.43 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta3+ and one V3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2TaNO3 by Materials Project

Sr2TaO3N is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to two equivalent N3- and seven O2- atoms. Both Sr–N bond lengths are 2.73 Å. There are a spread of Sr–O bond distances ranging from 2.48–2.88 Å. Ta5+ is bonded to two equivalent N3- and four O2- atoms to form corner-sharing TaN2O4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Ta–N bond lengths are 2.04 Å. There are two shorter (2.02 Å) and two longer (2.05 Å) Ta–O bond lengths. N3- is bonded to four equivalent Sr2+ and two equivalent Ta5+ atoms to form a mixture of distorted edge and corner-sharing NSr4Ta2 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five equivalent Sr2+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Li6Ta2O11 by Materials Project

Li6Sr3Ta2O11 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent TaO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, corners with two equivalent TaO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 14°. There are a spread of Li–O bond distances ranging from 1.82–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, corners with two equivalent TaO5 trigonal bipyramids, an edgeedge with one TaO6 octahedra, and an edgeedge with one LiO4 tetrahedra. There are two shorter (2.04 Å) and two longer (2.09 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, a cornercorner with one TaO5 trigonal bipyramid, edges with two equivalent TaO6 octahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 2.11–2.24 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.77 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.81 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to five O2- atoms to form TaO5 trigonal bipyramids that share corners with eight LiO4 tetrahedra and corners with two equivalent LiO5 trigonal bipyramids. There are a spread of Ta–O bond distances ranging from 1.88–2.01 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent LiO4 tetrahedra, edges with two equivalent LiO4 tetrahedra, and edges with four equivalent LiO5 trigonal bipyramids. There are two shorter (2.01 Å) and four longer (2.03 Å) Ta–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, three Sr2+, and one Ta5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+, two equivalent Sr2+, and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Li1+, three Sr2+, and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two Sr2+, and one Ta5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3CrS6 by Materials Project

Ta3CrS6 is Ilmenite-like structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are two inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded to six equivalent S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with six equivalent CrS6 octahedra and edges with six equivalent TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. All Ta–S bond lengths are 2.48 Å. In the second Ta3+ site, Ta3+ is bonded to six equivalent S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with three equivalent CrS6 octahedra, edges with six TaS6 pentagonal pyramids, and a faceface with one CrS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are three shorter (2.48 Å) and three longer (2.51 Å) Ta–S bond lengths. Cr3+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with twelve TaS6 pentagonal pyramids and faces with two equivalent TaS6 pentagonal pyramids. All Cr–S bond lengths are 2.42 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta3+ and one Cr3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaTe4Rh by Materials Project

TaRhTe4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is two-dimensional and consists of two TaRhTe4 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six Te2- atoms to form distorted TaTe6 octahedra that share edges with two equivalent RhTe6 octahedra and edges with four TaTe6 octahedra. There are a spread of Ta–Te bond distances ranging from 2.67–2.94 Å. In the second Ta5+ site, Ta5+ is bonded to six Te2- atoms to form distorted TaTe6 octahedra that share edges with two equivalent RhTe6 octahedra and edges with four TaTe6 octahedra. There are a spread of Ta–Te bond distances ranging from 2.67–2.91 Å. There are two inequivalent Rh3+ sites. In the first Rh3+ site, Rh3+ is bonded to six Te2- atoms to form RhTe6 octahedra that share edges with two equivalent TaTe6 octahedra and edges with four RhTe6 octahedra. There are a spread of Rh–Te bond distances ranging from 2.66–2.73 Å. In the second Rh3+ site, Rh3+ is bonded to six Te2- atoms to form RhTe6 octahedra that share edges with two equivalent TaTe6 octahedra and edges with four RhTe6 octahedra. There are a spread of Rh–Te bond distances ranging from 2.66–2.73 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Ta5+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Rh3+ atoms. In the third Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Rh3+ atoms. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Rh3+ atoms. In the fifth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Rh3+ atoms. In the sixth Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Rh3+ atom. In the seventh Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the eighth Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Rh3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfTa2VC4 by Materials Project

HfTa2VC4 is alpha Po-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Hf4+ is bonded to six C4- atoms to form HfC6 octahedra that share corners with three equivalent TaC6 octahedra, corners with three equivalent VC6 octahedra, edges with three equivalent TaC6 octahedra, edges with three equivalent VC6 octahedra, and edges with six equivalent HfC6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are three shorter (2.26 Å) and three longer (2.30 Å) Hf–C bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six C4- atoms to form TaC6 octahedra that share corners with three equivalent TaC6 octahedra, corners with three equivalent VC6 octahedra, edges with three equivalent VC6 octahedra, and edges with nine TaC6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.21 Å) and three longer (2.25 Å) Ta–C bond lengths. In the second Ta5+ site, Ta5+ is bonded to six C4- atoms to form TaC6 octahedra that share corners with three equivalent HfC6 octahedra, corners with three equivalent TaC6 octahedra, edges with three equivalent HfC6 octahedra, and edges with nine TaC6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Ta–C bond lengths are 2.23 Å. V2+ is bonded to six C4- atoms to form VC6 octahedra that share corners with three equivalent HfC6 octahedra, corners with three equivalent TaC6 octahedra, edges with three equivalent HfC6 octahedra, edges with three equivalent TaC6 octahedra, and edges with six equivalent VC6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are three shorter (2.15 Å) and three longer (2.16 Å) V–C bond lengths. There are four inequivalent C4- sites. In the first C4- site, C4- is bonded to three equivalent Hf4+ and three equivalent Ta5+ atoms to form CHf3Ta3 octahedra that share corners with six CTa6 octahedra and edges with twelve CHf3Ta3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second C4- site, C4- is bonded to six Ta5+ atoms to form a mixture of corner and edge-sharing CTa6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third C4- site, C4- is bonded to three equivalent Hf4+ and three equivalent V2+ atoms to form a mixture of corner and edge-sharing CHf3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth C4- site, C4- is bonded to three equivalent Ta5+ and three equivalent V2+ atoms to form a mixture of corner and edge-sharing CTa3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeTa7O19 by Materials Project

CeTa7O19 crystallizes in the hexagonal P-6c2 space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are six shorter (2.46 Å) and two longer (2.68 Å) Ce–O bond lengths. There are two 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 1.92–2.49 Å. In the second Ta5+ site, Ta5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ta–O bond lengths are 2.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+ and three equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3RhS6 by Materials Project

Ta3RhS6 is Ilmenite-like structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are two inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded to six equivalent S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with six equivalent RhS6 octahedra and edges with six equivalent TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 47°. All Ta–S bond lengths are 2.48 Å. In the second Ta3+ site, Ta3+ is bonded to six equivalent S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with three equivalent RhS6 octahedra, edges with six TaS6 pentagonal pyramids, and a faceface with one RhS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are three shorter (2.46 Å) and three longer (2.52 Å) Ta–S bond lengths. Rh3+ is bonded to six equivalent S2- atoms to form RhS6 octahedra that share corners with twelve TaS6 pentagonal pyramids and faces with two equivalent TaS6 pentagonal pyramids. All Rh–S bond lengths are 2.44 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta3+ and one Rh3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Fe(ReSe4)2 by Materials Project

TaReFeSe4TaSe2ReSe2 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one ReSe2 sheet oriented in the (0, 0, 1) direction; one TaReFeSe4 sheet oriented in the (0, 0, 1) direction; and one TaSe2 sheet oriented in the (0, 0, 1) direction. In the ReSe2 sheet, Re3+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing ReSe6 pentagonal pyramids. All Re–Se bond lengths are 2.54 Å. Se2- is bonded in a distorted T-shaped geometry to three equivalent Re3+ atoms. In the TaReFeSe4 sheet, Ta4+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share corners with six equivalent FeSe6 octahedra, edges with six equivalent TaSe6 pentagonal pyramids, and a faceface with one FeSe6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (2.61 Å) and three longer (2.63 Å) Ta–Se bond lengths. Re3+ is bonded to six Se2- atoms to form distorted ReSe6 pentagonal pyramids that share corners with six equivalent FeSe6 octahedra, edges with six equivalent ReSe6 pentagonal pyramids, and a faceface with one FeSe6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (2.51 Å) and three longer (2.65 Å) Re–Se bond lengths. Fe2+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with six equivalent TaSe6 pentagonal pyramids, corners with six equivalent ReSe6 pentagonal pyramids, edges with six equivalent FeSe6 octahedra, a faceface with one TaSe6 pentagonal pyramid, and a faceface with one ReSe6 pentagonal pyramid. There are three shorter (2.55 Å) and three longer (2.57 Å) Fe–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Re3+ and three equivalent Fe2+ atoms to form distorted SeFe3Re3 pentagonal pyramids that share corners with three equivalent SeTa3Fe3 pentagonal pyramids and edges with nine SeFe3Re3 pentagonal pyramids. In the second Se2- site, Se2- is bonded to three equivalent Ta4+ and three equivalent Fe2+ atoms to form a mixture of distorted corner and edge-sharing SeTa3Fe3 pentagonal pyramids. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Ta4+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Re3+ atoms. In the TaSe2 sheet, Ta4+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. All Ta–Se bond lengths are 2.61 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Ta4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTa4Bi5O18 by Materials Project

NaTa4Bi5O18 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.67 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 24–29°. There are a spread of Ta–O bond distances ranging from 1.90–2.16 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 23–29°. There are a spread of Ta–O bond distances ranging from 1.89–2.17 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.62 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 2.22–2.64 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 2.22–2.66 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Ta5+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Na1+, two equivalent Ta5+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ta5+ and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ta5+ and two Bi3+ atoms. 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 2-coordinate geometry to one Na1+ and two Ta5+ atoms. In the seventh O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. 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 4-coordinate geometry to one Na1+, two Ta5+, and one Bi3+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, two Ta5+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2O3 by Materials Project

Ta2O3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Ta–O bond distances ranging from 2.08–2.27 Å. In the second Ta3+ site, Ta3+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Ta–O bond distances ranging from 2.04–2.22 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ta3+ atoms. In the second O2- site, O2- is bonded in a distorted pentagonal planar geometry to five Ta3+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Ta3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Re2SnSe8 by Materials Project

TaSe2TaSnSe2(ReSe2)2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of two ReSe2 sheets oriented in the (0, 0, 1) direction; one TaSe2 sheet oriented in the (0, 0, 1) direction; and one TaSnSe2 sheet oriented in the (0, 0, 1) direction. In each ReSe2 sheet, Re3+ is bonded to six Se2- atoms to form distorted edge-sharing ReSe6 pentagonal pyramids. There are three shorter (2.52 Å) and three longer (2.58 Å) Re–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Re3+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Re3+ atoms. In the TaSe2 sheet, Ta4+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. There are three shorter (2.60 Å) and three longer (2.61 Å) Ta–Se bond lengths. Se2- is bonded in a 3-coordinate geometry to three equivalent Ta4+ atoms. In the TaSnSe2 sheet, Ta4+ is bonded to six Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. There are three shorter (2.60 Å) and three longer (2.61 Å) Ta–Se bond lengths. Sn2+ is bonded in a 6-coordinate geometry to three equivalent Se2- atoms. All Sn–Se bond lengths are 3.29 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Ta4+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Ta4+ and three equivalent Sn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Ta2TiZnO12 by Materials Project

Ba4TiTa2ZnO12 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, faces with two equivalent ZnO6 octahedra, and faces with four TaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.87–2.95 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.01 Å) and four longer (2.04 Å) Ti–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 two equivalent TiO6 octahedra, corners with four equivalent ZnO6 octahedra, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.98 Å) and two longer (2.11 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 ZnO6 octahedra, corners with four equivalent TiO6 octahedra, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.95 Å) and four longer (2.07 Å) Ta–O bond lengths. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six TaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.13 Å) and two longer (2.16 Å) Zn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Ta5+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Ti4+, and one Ta5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Ta5+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Ti4+, and one Ta5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2ThTa(ClO2)3 by Materials Project

ThLa2Ta(O2Cl)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 10-coordinate geometry to six O2- and four Cl1- atoms. There are a spread of Th–O bond distances ranging from 2.33–2.62 Å. There are a spread of Th–Cl bond distances ranging from 3.08–3.12 Å. In the second Th4+ site, Th4+ is bonded in a 10-coordinate geometry to six O2- and four Cl1- atoms. There are a spread of Th–O bond distances ranging from 2.30–2.73 Å. There are one shorter (3.05 Å) and three longer (3.12 Å) Th–Cl bond lengths. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 10-coordinate geometry to six O2- and four Cl1- atoms. There are a spread of La–O bond distances ranging from 2.44–2.77 Å. There are three shorter (3.08 Å) and one longer (3.09 Å) La–Cl bond lengths. In the second La3+ site, La3+ is bonded in a 10-coordinate geometry to six O2- and four Cl1- atoms. There are a spread of La–O bond distances ranging from 2.44–2.60 Å. There are a spread of La–Cl bond distances ranging from 3.02–3.10 Å. In the third La3+ site, La3+ is bonded in a 10-coordinate geometry to six O2- and four Cl1- atoms. There are a spread of La–O bond distances ranging from 2.44–2.69 Å. There are a spread of La–Cl bond distances ranging from 2.98–3.10 Å. In the fourth La3+ site, La3+ is bonded in a 10-coordinate geometry to six O2- and four Cl1- atoms. There are a spread of La–O bond distances ranging from 2.41–2.73 Å. There are two shorter (3.05 Å) and two longer (3.10 Å) La–Cl bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a distorted pentagonal pyramidal geometry to six O2- atoms. There are two shorter (2.00 Å) and four longer (2.02 Å) Ta–O bond lengths. In the second Ta5+ site, Ta5+ is bonded in a distorted pentagonal pyramidal geometry to six O2- atoms. There are two shorter (1.99 Å) and four longer (2.02 Å) Ta–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Th4+, two La3+, one Ta5+, and one Cl1- atom. The O–Cl bond length is 3.08 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Th4+, two La3+, and one Ta5+ atom. In the third O2- site, O2- is bonded to three La3+ and one Ta5+ atom to form distorted OLa3Ta tetrahedra that share corners with two equivalent OLa2ThTaCl tetrahedra and edges with three OLa3Ta tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Th4+, one La3+, and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Th4+, two La3+, and one Ta5+ atom. In the sixth O2- site, O2- is bonded to one Th4+, two La3+, one Ta5+, and one Cl1- atom to form distorted OLa2ThTaCl tetrahedra that share corners with two equivalent OLa3Ta tetrahedra, edges with two OLa3Ta tetrahedra, and a faceface with one OLa2ThTaCl tetrahedra. The O–Cl bond length is 3.05 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Th4+ and three La3+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Th4+ and two equivalent La3+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Th4+ and three La3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent Th4+ and two La3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent Th4+, two La3+, and four O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta4Fe4Si7 by Materials Project

Ta4Fe4Si7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded to seven Si+2.86- atoms to form a mixture of face, edge, and corner-sharing TaSi7 pentagonal bipyramids. There are a spread of Ta–Si bond distances ranging from 2.66–2.83 Å. In the second Ta3+ site, Ta3+ is bonded to seven Si+2.86- atoms to form a mixture of face, edge, and corner-sharing TaSi7 pentagonal bipyramids. There are a spread of Ta–Si bond distances ranging from 2.63–2.83 Å. Fe2+ is bonded in a 6-coordinate geometry to six Si+2.86- atoms. There are a spread of Fe–Si bond distances ranging from 2.29–2.37 Å. There are four inequivalent Si+2.86- sites. In the first Si+2.86- site, Si+2.86- is bonded in a 9-coordinate geometry to five Ta3+ and four equivalent Fe2+ atoms. In the second Si+2.86- site, Si+2.86- is bonded in a 12-coordinate geometry to four Ta3+ and four equivalent Fe2+ atoms. In the third Si+2.86- site, Si+2.86- is bonded in a 6-coordinate geometry to one Ta3+, four equivalent Fe2+, and one Si+2.86- atom. The Si–Si bond length is 2.36 Å. In the fourth Si+2.86- site, Si+2.86- is bonded in a 10-coordinate geometry to eight Ta3+ and two equivalent Si+2.86- atoms. There are one shorter (2.50 Å) and one longer (2.51 Å) Si–Si bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2BiO6F by Materials Project

Ta2BiO6F crystallizes in the orthorhombic Imma 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 six TaO6 octahedra and edges with two equivalent BiO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 33–43°. There is two shorter (1.97 Å) and four longer (2.02 Å) Ta–O bond length. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with four equivalent BiO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–46°. There is four shorter (1.99 Å) and two longer (2.00 Å) Ta–O bond length. Bi3+ is bonded to six O2- and two equivalent F1- atoms to form distorted BiO6F2 hexagonal bipyramids that share edges with two equivalent BiO6F2 hexagonal bipyramids and edges with six TaO6 octahedra. There are four shorter (2.58 Å) and two longer (2.64 Å) Bi–O bond lengths. Both Bi–F bond lengths are 2.25 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ta5+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Ta5+ and one Bi3+ atom. F1- is bonded in a bent 120 degrees geometry to two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗