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 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ta3Br7 by Materials Project

Ta3Br7 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two Ta3Br7 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded to five Br atoms to form distorted corner-sharing TaBr5 square pyramids. There are a spread of Ta–Br bond distances ranging from 2.60–2.92 Å. In the second Ta site, Ta is bonded in a distorted square co-planar geometry to four Br atoms. There are two shorter (2.60 Å) and two longer (2.61 Å) Ta–Br bond lengths. There are five inequivalent Br sites. In the first Br site, Br is bonded in a 2-coordinate geometry to two Ta atoms. In the second Br site, Br is bonded in a 2-coordinate geometry to two Ta atoms. In the third Br site, Br is bonded in a distorted bent 150 degrees geometry to two equivalent Ta atoms. In the fourth Br site, Br is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the fifth Br site, Br is bonded in a 2-coordinate geometry to two equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3Cu by Materials Project

Ta3Cu is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded to eight Ta and four equivalent Cu atoms to form distorted TaTa8Cu4 cuboctahedra that share corners with twelve equivalent TaTa8Cu4 cuboctahedra, edges with eight equivalent CuTa12 cuboctahedra, edges with sixteen TaTa8Cu4 cuboctahedra, faces with four equivalent CuTa12 cuboctahedra, and faces with fourteen TaTa8Cu4 cuboctahedra. There are four shorter (2.84 Å) and four longer (2.91 Å) Ta–Ta bond lengths. All Ta–Cu bond lengths are 2.91 Å. In the second Ta site, Ta is bonded to eight equivalent Ta and four equivalent Cu atoms to form distorted TaTa8Cu4 cuboctahedra that share corners with four equivalent TaTa8Cu4 cuboctahedra, corners with eight equivalent CuTa12 cuboctahedra, edges with twenty-four TaTa8Cu4 cuboctahedra, faces with six equivalent CuTa12 cuboctahedra, and faces with twelve TaTa8Cu4 cuboctahedra. All Ta–Cu bond lengths are 2.84 Å. Cu is bonded to twelve Ta atoms to form CuTa12 cuboctahedra that share corners with four equivalent CuTa12 cuboctahedra, corners with eight equivalent TaTa8Cu4 cuboctahedra, edges with eight equivalent CuTa12 cuboctahedra, edges with sixteen equivalent TaTa8Cu4 cuboctahedra, faces with four equivalent CuTa12 cuboctahedra, and faces with fourteen TaTa8Cu4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Ta5O15 by Materials Project

Sr3Ta5O15 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.76–2.91 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share faces with two equivalent SrO12 cuboctahedra and faces with eight equivalent TaO6 octahedra. There are eight shorter (2.75 Å) and four longer (2.80 Å) Sr–O bond lengths. There are two inequivalent Ta+4.80+ sites. In the first Ta+4.80+ site, Ta+4.80+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–46°. There are a spread of Ta–O bond distances ranging from 1.98–2.03 Å. In the second Ta+4.80+ site, Ta+4.80+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–37°. There is two shorter (1.99 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 distorted linear geometry to two equivalent Sr2+ and two equivalent Ta+4.80+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+ and two equivalent Ta+4.80+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Ta+4.80+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Ta+4.80+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+ and two equivalent Ta+4.80+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3Pd by Materials Project

Ta3Pd is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded to eight Ta and four equivalent Pd atoms to form distorted TaTa8Pd4 cuboctahedra that share corners with twelve equivalent TaTa8Pd4 cuboctahedra, edges with eight equivalent TaTa8Pd4 cuboctahedra, edges with eight equivalent PdTa12 cuboctahedra, faces with four equivalent PdTa12 cuboctahedra, and faces with ten equivalent TaTa8Pd4 cuboctahedra. There are four shorter (2.87 Å) and four longer (2.95 Å) Ta–Ta bond lengths. All Ta–Pd bond lengths are 2.95 Å. In the second Ta site, Ta is bonded in a distorted square co-planar geometry to eight equivalent Ta and four equivalent Pd atoms. All Ta–Pd bond lengths are 2.87 Å. Pd is bonded to twelve Ta atoms to form PdTa12 cuboctahedra that share corners with four equivalent PdTa12 cuboctahedra, edges with eight equivalent PdTa12 cuboctahedra, edges with sixteen equivalent TaTa8Pd4 cuboctahedra, faces with four equivalent PdTa12 cuboctahedra, and faces with eight equivalent TaTa8Pd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3Os by Materials Project

Ta3Os is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded to four equivalent Ta and four equivalent Os atoms to form a mixture of distorted edge, face, and corner-sharing TaTa4Os4 tetrahedra. All Ta–Ta bond lengths are 2.80 Å. All Ta–Os bond lengths are 2.80 Å. In the second Ta site, Ta is bonded in a 8-coordinate geometry to eight equivalent Ta and six equivalent Os atoms. All Ta–Os bond lengths are 3.24 Å. Os is bonded in a distorted body-centered cubic geometry to fourteen Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2(TaS2)3 by Materials Project

Na2(TaS2)3 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (2.84 Å) and three longer (2.85 Å) Na–S bond lengths. There are three inequivalent Ta+3.33+ sites. In the first Ta+3.33+ site, Ta+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are three shorter (2.48 Å) and three longer (2.50 Å) Ta–S bond lengths. In the second Ta+3.33+ site, Ta+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. All Ta–S bond lengths are 2.50 Å. In the third Ta+3.33+ site, Ta+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are four shorter (2.49 Å) and two longer (2.50 Å) Ta–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Na1+ and three equivalent Ta+3.33+ atoms to form a mixture of face, edge, and corner-sharing SNa2Ta3 square pyramids. In the second S2- site, S2- is bonded to two equivalent Na1+ and three Ta+3.33+ atoms to form a mixture of distorted face, edge, and corner-sharing SNa2Ta3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3Ir by Materials Project

Ta3Ir is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded to four equivalent Ta and four equivalent Ir atoms to form a mixture of distorted edge, corner, and face-sharing TaTa4Ir4 tetrahedra. All Ta–Ta bond lengths are 2.81 Å. All Ta–Ir bond lengths are 2.81 Å. In the second Ta site, Ta is bonded in a 8-coordinate geometry to eight equivalent Ta and six equivalent Ir atoms. All Ta–Ir bond lengths are 3.24 Å. Ir is bonded in a distorted body-centered cubic geometry to fourteen Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2(TaS2)3 by Materials Project

K2(TaS2)3 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (3.11 Å) and three longer (3.14 Å) K–S bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (3.12 Å) and three longer (3.14 Å) K–S bond lengths. There are three inequivalent Ta+3.33+ sites. In the first Ta+3.33+ site, Ta+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. All Ta–S bond lengths are 2.50 Å. In the second Ta+3.33+ site, Ta+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are three shorter (2.48 Å) and three longer (2.50 Å) Ta–S bond lengths. In the third Ta+3.33+ site, Ta+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are four shorter (2.49 Å) and two longer (2.50 Å) Ta–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two K1+ and three Ta+3.33+ atoms. In the second S2- site, S2- is bonded to two K1+ and three equivalent Ta+3.33+ atoms to form a mixture of distorted edge, corner, and face-sharing SK2Ta3 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta9(CoS3)2 by Materials Project

Ta9(CoS3)2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 3-coordinate geometry to two equivalent Co and three S atoms. Both Ta–Co bond lengths are 3.01 Å. There are two shorter (2.51 Å) and one longer (2.54 Å) Ta–S bond lengths. In the second Ta site, Ta is bonded to two equivalent Co and three S atoms to form a mixture of distorted edge and corner-sharing TaCo2S3 trigonal bipyramids. Both Ta–Co bond lengths are 2.49 Å. There are one shorter (2.41 Å) and two longer (2.55 Å) Ta–S bond lengths. Co is bonded in a 6-coordinate geometry to nine Ta atoms. There are two inequivalent S sites. In the first S site, S is bonded in a 4-coordinate geometry to four Ta atoms. In the second S site, S is bonded in a distorted pentagonal planar geometry to five Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu3Ta5O15 by Materials Project

Eu3Ta5O15 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are six shorter (2.77 Å) and one longer (2.89 Å) Eu–O bond lengths. In the second Eu2+ site, Eu2+ 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 eight shorter (2.73 Å) and four longer (2.78 Å) Eu–O bond lengths. There are two inequivalent Ta+4.80+ sites. In the first Ta+4.80+ site, Ta+4.80+ 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 3–45°. There are a spread of Ta–O bond distances ranging from 1.98–2.03 Å. In the second Ta+4.80+ site, Ta+4.80+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. There is two shorter (1.99 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 distorted linear geometry to two equivalent Eu2+ and two equivalent Ta+4.80+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Eu2+ and two equivalent Ta+4.80+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Eu2+ and two equivalent Ta+4.80+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Eu2+ and two Ta+4.80+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Eu2+ and two equivalent Ta+4.80+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta4Se8SI8 by Materials Project

Ta4Se8SI8 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four Ta4Se8SI8 clusters. there are four inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to four Se+1.25-, one S2-, and two I1- atoms to form a mixture of corner and face-sharing TaSe4SI2 pentagonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.64–2.68 Å. The Ta–S bond length is 2.45 Å. There are one shorter (2.73 Å) and one longer (2.79 Å) Ta–I bond lengths. In the second Ta5+ site, Ta5+ is bonded to four Se+1.25-, one S2-, and two I1- atoms to form a mixture of corner and face-sharing TaSe4SI2 pentagonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.66–2.68 Å. The Ta–S bond length is 2.47 Å. There are one shorter (2.74 Å) and one longer (2.77 Å) Ta–I bond lengths. In the third Ta5+ site, Ta5+ is bonded to four Se+1.25-, one S2-, and two I1- atoms to form a mixture of corner and face-sharing TaSe4SI2 pentagonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.64–2.67 Å. The Ta–S bond length is 2.44 Å. There are one shorter (2.80 Å) and one longer (2.82 Å) Ta–I bond lengths. In the fourth Ta5+ site, Ta5+ is bonded to four Se+1.25-, one S2-, and two I1- atoms to form a mixture of corner and face-sharing TaSe4SI2 pentagonal bipyramids. There are one shorter (2.65 Å) and three longer (2.67 Å) Ta–Se bond lengths. The Ta–S bond length is 2.48 Å. There are one shorter (2.74 Å) and one longer (2.76 Å) Ta–I bond lengths. There are eight inequivalent Se+1.25- sites. In the first Se+1.25- site, Se+1.25- is bonded in a 2-coordinate geometry to two Ta5+ atoms. In the second Se+1.25- site, Se+1.25- is bonded in a 2-coordinate geometry to two Ta5+ atoms. In the third Se+1.25- site, Se+1.25- is bonded in a 2-coordinate geometry to two Ta5+ atoms. In the fourth Se+1.25- site, Se+1.25- is bonded in a 2-coordinate geometry to two Ta5+ atoms. In the fifth Se+1.25- site, Se+1.25- is bonded in a 2-coordinate geometry to two Ta5+ atoms. In the sixth Se+1.25- site, Se+1.25- is bonded in a 2-coordinate geometry to two Ta5+ atoms. In the seventh Se+1.25- site, Se+1.25- is bonded in a 2-coordinate geometry to two Ta5+ atoms. In the eighth Se+1.25- site, Se+1.25- is bonded in a 2-coordinate geometry to two Ta5+ atoms. S2- is bonded in a distorted square co-planar geometry to four Ta5+ atoms. There are eight inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to one Ta5+ atom. In the second I1- site, I1- is bonded in a distorted single-bond geometry to one Ta5+ atom. In the third I1- site, I1- is bonded in a single-bond geometry to one Ta5+ atom. In the fourth I1- site, I1- is bonded in a single-bond geometry to one Ta5+ atom. In the fifth I1- site, I1- is bonded in a single-bond geometry to one Ta5+ atom. In the sixth I1- site, I1- is bonded in a single-bond geometry to one Ta5+ atom. In the seventh I1- site, I1- is bonded in a single-bond geometry to one Ta5+ atom. In the eighth I1- site, I1- is bonded in a single-bond geometry to one Ta5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2(TaSe2)3 by Materials Project

Na2(TaSe2)3 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are three shorter (2.97 Å) and three longer (2.98 Å) Na–Se bond lengths. There are three inequivalent Ta+3.33+ sites. In the first Ta+3.33+ site, Ta+3.33+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. There are three shorter (2.61 Å) and three longer (2.63 Å) Ta–Se bond lengths. In the second Ta+3.33+ site, Ta+3.33+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. All Ta–Se bond lengths are 2.63 Å. In the third Ta+3.33+ site, Ta+3.33+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. There are four shorter (2.62 Å) and two longer (2.63 Å) Ta–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Na1+ and three equivalent Ta+3.33+ atoms to form a mixture of distorted corner, edge, and face-sharing SeNa2Ta3 square pyramids. In the second Se2- site, Se2- is bonded to two equivalent Na1+ and three Ta+3.33+ atoms to form a mixture of distorted corner, edge, and face-sharing SeNa2Ta3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3W by Materials Project

Ta3W is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded to four equivalent Ta and four equivalent W atoms to form a mixture of distorted edge, corner, and face-sharing TaTa4W4 tetrahedra. All Ta–Ta bond lengths are 2.84 Å. All Ta–W bond lengths are 2.84 Å. In the second Ta site, Ta is bonded in a 8-coordinate geometry to eight equivalent Ta and six equivalent W atoms. All Ta–W bond lengths are 3.28 Å. W is bonded in a distorted body-centered cubic geometry to fourteen Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3Pt by Materials Project

Ta3Pt is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded to four equivalent Ta and four equivalent Pt atoms to form a mixture of distorted corner, edge, and face-sharing TaTa4Pt4 tetrahedra. All Ta–Ta bond lengths are 2.83 Å. All Ta–Pt bond lengths are 2.83 Å. In the second Ta site, Ta is bonded in a 8-coordinate geometry to eight equivalent Ta and six equivalent Pt atoms. All Ta–Pt bond lengths are 3.27 Å. Pt is bonded in a distorted body-centered cubic geometry to fourteen Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Ca2Ta3O10 by Materials Project

Li2Ca2Ta3O10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are four shorter (2.09 Å) and two longer (2.80 Å) Li–O bond lengths. Ca2+ is bonded to twelve O2- atoms to form distorted CaO12 cuboctahedra that share corners with eight equivalent CaO12 cuboctahedra, faces with five equivalent CaO12 cuboctahedra, and faces with eight TaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.54–3.01 Å. There are two inequivalent Ta+4.67+ sites. In the first Ta+4.67+ site, Ta+4.67+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with five TaO6 octahedra and faces with four equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Ta–O bond distances ranging from 1.90–2.11 Å. In the second Ta+4.67+ site, Ta+4.67+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 1.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, two equivalent Ca2+, and two equivalent Ta+4.67+ atoms. In the second O2- site, O2- is bonded to four equivalent Li1+ and one Ta+4.67+ atom to form a mixture of distorted corner and edge-sharing OLi4Ta trigonal bipyramids. In the third O2- site, O2- is bonded in a linear geometry to four equivalent Ca2+ and two equivalent Ta+4.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two Ta+4.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3Ge by Materials Project

Ta3Ge crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 4-coordinate geometry to four equivalent Ge atoms. There are a spread of Ta–Ge bond distances ranging from 2.63–2.71 Å. In the second Ta site, Ta is bonded in a 2-coordinate geometry to two equivalent Ge atoms. There are one shorter (2.65 Å) and one longer (2.75 Å) Ta–Ge bond lengths. In the third Ta site, Ta is bonded in a 2-coordinate geometry to three equivalent Ge atoms. There are a spread of Ta–Ge bond distances ranging from 2.65–2.95 Å. Ge is bonded in a 9-coordinate geometry to nine Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta5Ga3 by Materials Project

Ta5Ga3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 8-coordinate geometry to two equivalent Ta and six equivalent Ga atoms. Both Ta–Ta bond lengths are 2.64 Å. All Ta–Ga bond lengths are 2.72 Å. In the second Ta site, Ta is bonded in a 5-coordinate geometry to five equivalent Ga atoms. There are a spread of Ta–Ga bond distances ranging from 2.67–2.88 Å. Ga is bonded in a 9-coordinate geometry to nine Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta4AlC3 by Materials Project

Ta4AlC3 is MAX Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Ta–Al bond lengths are 2.89 Å. All Ta–C bond lengths are 2.17 Å. In the second Ta site, Ta is bonded to six C atoms to form a mixture of edge and corner-sharing TaC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.22 Å) and three longer (2.25 Å) Ta–C bond lengths. Al is bonded in a 12-coordinate geometry to six equivalent Ta atoms. There are two inequivalent C sites. In the first C site, C is bonded to six Ta atoms to form a mixture of edge and corner-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second C site, C is bonded to six equivalent Ta atoms to form a mixture of edge and corner-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 1°.

36 MATERIALS SCIENCE↗