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Materials Data on Ta5S8 by Materials Project

Ta5S8 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Ta5S8 sheets oriented in the (1, 0, 0) direction. there are three inequivalent Ta+3.20+ sites. In the first Ta+3.20+ site, Ta+3.20+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing TaS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Ta–S bond distances ranging from 2.46–2.53 Å. In the second Ta+3.20+ site, Ta+3.20+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ta–S bond distances ranging from 2.45–2.54 Å. In the third Ta+3.20+ site, Ta+3.20+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TaS6 octahedra. There are two shorter (2.45 Å) and four longer (2.53 Å) Ta–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Ta+3.20+ atoms to form distorted corner-sharing STa4 trigonal pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Ta+3.20+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.20+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.20+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy6Ta4Al43 by Materials Project

Dy6Ta4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Dy is bonded in a 6-coordinate geometry to one Dy, one Ta, and fifteen Al atoms. The Dy–Dy bond length is 3.48 Å. The Dy–Ta bond length is 3.49 Å. There are a spread of Dy–Al bond distances ranging from 3.06–3.48 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded to twelve Al atoms to form TaAl12 cuboctahedra that share edges with six equivalent AlTa2Al10 cuboctahedra. There are six shorter (2.70 Å) and six longer (2.90 Å) Ta–Al bond lengths. In the second Ta site, Ta is bonded in a 10-coordinate geometry to two equivalent Dy and ten Al atoms. There are a spread of Ta–Al bond distances ranging from 2.65–2.75 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Dy, two Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–3.07 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Dy, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.05 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Dy and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.79–3.09 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Dy, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.07 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Dy, one Ta, and seven Al atoms. There are two shorter (2.83 Å) and one longer (2.88 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to two equivalent Ta and ten Al atoms to form distorted AlTa2Al10 cuboctahedra that share corners with four equivalent AlDy3Al9 cuboctahedra, edges with two equivalent TaAl12 cuboctahedra, and faces with two equivalent AlTa2Al10 cuboctahedra. Both Al–Al bond lengths are 2.83 Å. In the seventh Al site, Al is bonded to three equivalent Dy and nine Al atoms to form AlDy3Al9 cuboctahedra that share corners with six AlTa2Al10 cuboctahedra and faces with two equivalent AlDy3Al9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y11Ta5O28 by Materials Project

Y11Ta5O28 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, an edgeedge with one YO8 hexagonal bipyramid, edges with two equivalent TaO6 octahedra, and edges with two equivalent YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 57°. There are a spread of Y–O bond distances ranging from 2.29–2.41 Å. In the second Y3+ site, Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share edges with six TaO6 octahedra and edges with two equivalent YO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.15–2.59 Å. In the third Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with three TaO6 octahedra, edges with two equivalent TaO6 octahedra, and edges with three YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Y–O bond distances ranging from 2.20–2.45 Å. In the fourth Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.32–2.61 Å. In the fifth Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.77 Å. In the sixth Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, edges with two equivalent TaO6 octahedra, and edges with three YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Y–O bond distances ranging from 2.23–2.43 Å. There are two inequivalent Ta+4.60+ sites. In the first Ta+4.60+ site, Ta+4.60+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent TaO6 octahedra, corners with two equivalent YO7 pentagonal bipyramids, and edges with two equivalent YO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are four shorter (1.98 Å) and two longer (2.06 Å) Ta–O bond lengths. In the second Ta+4.60+ site, Ta+4.60+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three TaO6 octahedra, corners with three YO7 pentagonal bipyramids, an edgeedge with one YO8 hexagonal bipyramid, and edges with three YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–63°. There are a spread of Ta–O bond distances ranging from 1.96–2.11 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two Y3+ and two equivalent Ta+4.60+ atoms to form distorted OY2Ta2 tetrahedra that share corners with seven OY2Ta2 tetrahedra, corners with two equivalent OY2Ta2 trigonal pyramids, and an edgeedge with one OY4 tetrahedra. In the second O2- site, O2- is bonded to two Y3+ and two equivalent Ta+4.60+ atoms to form distorted OY2Ta2 trigonal pyramids that share corners with four OY2Ta2 tetrahedra and edges with three OY3Ta tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Y3+ and two Ta+4.60+ atoms. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with eight OY4 tetrahedra, an edgeedge with one OY4 tetrahedra, and an edgeedge with one OY2Ta2 trigonal pyramid. In the fifth O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with nine OY2Ta2 tetrahedra, a cornercorner with one OY2Ta2 trigonal pyramid, and an edgeedge with one OY4 tetrahedra. In the sixth O2- site, O2- is bonded to three Y3+ and one Ta+4.60+ atom to form distorted OY3Ta tetrahedra that share corners with eight OY4 tetrahedra, a cornercorner with one OY2Ta2 trigonal pyramid, and edges with three OY3Ta tetrahedra. In the seventh O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Ta+4.60+ atom. In the ninth O2- site, O2- is bonded to three Y3+ and one Ta+4.60+ atom to form distorted OY3Ta tetrahedra that share corners with nine OY2Ta2 tetrahedra, edges with two OY3Ta tetrahedra, and an edgeedge with one OY2Ta2 trigonal pyramid. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Ta+4.60+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd6Ta4Al43 by Materials Project

Nd6Ta4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to one Nd, one Ta, and fifteen Al atoms. The Nd–Nd bond length is 3.51 Å. The Nd–Ta bond length is 3.56 Å. There are a spread of Nd–Al bond distances ranging from 3.10–3.54 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.73 Å) and six longer (2.89 Å) Ta–Al bond lengths. In the second Ta site, Ta is bonded in a 10-coordinate geometry to two equivalent Nd and ten Al atoms. There are a spread of Ta–Al bond distances ranging from 2.65–2.76 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Nd, two Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.79–3.07 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Nd, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.79–3.04 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to four equivalent Nd and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.83–3.15 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Nd, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.05 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Nd, one Ta, and seven Al atoms. There are two shorter (2.85 Å) and one longer (2.91 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ta and ten Al atoms. Both Al–Al bond lengths are 2.84 Å. In the seventh Al site, Al is bonded to three equivalent Nd and nine Al atoms to form a mixture of face and corner-sharing AlNd3Al9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm6Ta4Al43 by Materials Project

Sm6Ta4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to one Sm, one Ta, and fifteen Al atoms. The Sm–Sm bond length is 3.49 Å. The Sm–Ta bond length is 3.53 Å. There are a spread of Sm–Al bond distances ranging from 3.08–3.52 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.72 Å) and six longer (2.90 Å) Ta–Al bond lengths. In the second Ta site, Ta is bonded in a 10-coordinate geometry to two equivalent Sm and ten Al atoms. There are a spread of Ta–Al bond distances ranging from 2.65–2.76 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Sm, two Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.07 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Sm, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.04 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Sm and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.82–3.13 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Sm, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.06 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Sm, one Ta, and seven Al atoms. There are two shorter (2.84 Å) and one longer (2.89 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ta and ten Al atoms. Both Al–Al bond lengths are 2.84 Å. In the seventh Al site, Al is bonded to three equivalent Sm and nine Al atoms to form a mixture of corner and face-sharing AlSm3Al9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er6Ta4Al43 by Materials Project

Er6Ta4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to one Er, one Ta, and fifteen Al atoms. The Er–Er bond length is 3.47 Å. The Er–Ta bond length is 3.48 Å. There are a spread of Er–Al bond distances ranging from 3.06–3.47 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.70 Å) and six longer (2.90 Å) Ta–Al bond lengths. In the second Ta site, Ta is bonded in a 10-coordinate geometry to two equivalent Er and ten Al atoms. There are a spread of Ta–Al bond distances ranging from 2.65–2.76 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Er, two Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–3.07 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.05 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Er and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.07 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.07 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Er, one Ta, and seven Al atoms. There are two shorter (2.82 Å) and one longer (2.87 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ta and ten Al atoms. Both Al–Al bond lengths are 2.84 Å. In the seventh Al site, Al is bonded to three equivalent Er and nine Al atoms to form a mixture of corner and face-sharing AlEr3Al9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3Mo3N4 by Materials Project

Ta3Mo3N4 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded to five N atoms to form a mixture of distorted edge and corner-sharing TaN5 square pyramids. There are four shorter (2.19 Å) and one longer (2.27 Å) Ta–N bond lengths. In the second Ta site, Ta is bonded to five N atoms to form distorted TaN5 square pyramids that share corners with four equivalent TaN5 square pyramids, edges with four equivalent TaN5 square pyramids, and edges with four equivalent MoN5 square pyramids. There are four shorter (2.19 Å) and one longer (2.26 Å) Ta–N bond lengths. In the third Ta site, Ta is bonded to five N atoms to form a mixture of distorted edge and corner-sharing TaN5 square pyramids. There are four shorter (2.18 Å) and one longer (2.23 Å) Ta–N bond lengths. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a linear geometry to two N atoms. There are one shorter (2.16 Å) and one longer (2.26 Å) Mo–N bond lengths. In the second Mo site, Mo is bonded in a distorted linear geometry to two N atoms. Both Mo–N bond lengths are 2.24 Å. In the third Mo site, Mo is bonded to five N atoms to form MoN5 square pyramids that share corners with four equivalent MoN5 square pyramids, edges with four equivalent TaN5 square pyramids, and edges with four equivalent MoN5 square pyramids. There are four shorter (2.18 Å) and one longer (2.23 Å) Mo–N bond lengths. There are four inequivalent N sites. In the first N site, N is bonded to four equivalent Ta and two Mo atoms to form distorted NTa4Mo2 octahedra that share corners with five NTa5Mo octahedra and edges with eight NTaMo5 octahedra. The corner-sharing octahedra tilt angles range from 0–20°. In the second N site, N is bonded to five Ta and one Mo atom to form NTa5Mo octahedra that share corners with five NTaMo5 octahedra and edges with eight NTa5Mo octahedra. The corner-sharing octahedra tilt angles range from 0–18°. In the third N site, N is bonded to one Ta and five Mo atoms to form a mixture of edge and corner-sharing NTaMo5 octahedra. The corner-sharing octahedra tilt angles range from 0–18°. In the fourth N site, N is bonded to five Ta and one Mo atom to form a mixture of distorted edge and corner-sharing NTa5Mo octahedra. The corner-sharing octahedra tilt angles range from 0–20°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta5Ni by Materials Project

Ta5Ni crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a distorted trigonal non-coplanar geometry to six equivalent Ta and three equivalent Ni atoms. There are three shorter (2.77 Å) and three longer (3.06 Å) Ta–Ta bond lengths. All Ta–Ni bond lengths are 2.60 Å. In the second Ta site, Ta is bonded in a 4-coordinate geometry to twelve Ta and two equivalent Ni atoms. There are four shorter (3.14 Å) and four longer (3.16 Å) Ta–Ta bond lengths. Both Ta–Ni bond lengths are 3.07 Å. Ni is bonded to twelve Ta atoms to form distorted face-sharing NiTa12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb6Ta4Al43 by Materials Project

Tb6Ta4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Tb is bonded in a 6-coordinate geometry to one Tb, one Ta, and fifteen Al atoms. The Tb–Tb bond length is 3.48 Å. The Tb–Ta bond length is 3.50 Å. There are a spread of Tb–Al bond distances ranging from 3.07–3.49 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded to twelve Al atoms to form TaAl12 cuboctahedra that share edges with six equivalent AlTa2Al10 cuboctahedra. There are six shorter (2.71 Å) and six longer (2.90 Å) Ta–Al bond lengths. In the second Ta site, Ta is bonded in a 12-coordinate geometry to two equivalent Tb and ten Al atoms. There are a spread of Ta–Al bond distances ranging from 2.65–2.75 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Tb, two Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–3.07 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tb, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.04 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Tb and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.80–3.10 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tb, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.07 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Tb, one Ta, and seven Al atoms. There are two shorter (2.83 Å) and one longer (2.88 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to two equivalent Ta and ten Al atoms to form distorted AlTa2Al10 cuboctahedra that share corners with four equivalent AlTb3Al9 cuboctahedra, edges with two equivalent TaAl12 cuboctahedra, and faces with two equivalent AlTa2Al10 cuboctahedra. Both Al–Al bond lengths are 2.83 Å. In the seventh Al site, Al is bonded to three equivalent Tb and nine Al atoms to form AlTb3Al9 cuboctahedra that share corners with six AlTa2Al10 cuboctahedra and faces with two equivalent AlTb3Al9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Sn3 by Materials Project

Ta2Sn3 crystallizes in the orthorhombic F222 space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Ta and six Sn atoms. Both Ta–Ta bond lengths are 2.88 Å. There are a spread of Ta–Sn bond distances ranging from 2.83–2.95 Å. In the second Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Ta and six Sn atoms. There are a spread of Ta–Sn bond distances ranging from 2.87–2.99 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to four Ta atoms. In the second Sn site, Sn is bonded in a 7-coordinate geometry to four Ta and three Sn atoms. There are one shorter (2.87 Å) and two longer (2.98 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a distorted hexagonal planar geometry to four Ta and two equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm6Ta4Al43 by Materials Project

Tm6Ta4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Tm is bonded in a 6-coordinate geometry to one Tm, one Ta, and fifteen Al atoms. The Tm–Tm bond length is 3.47 Å. The Tm–Ta bond length is 3.47 Å. There are a spread of Tm–Al bond distances ranging from 3.05–3.46 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded to twelve Al atoms to form TaAl12 cuboctahedra that share edges with six equivalent AlTa2Al10 cuboctahedra. There are six shorter (2.69 Å) and six longer (2.90 Å) Ta–Al bond lengths. In the second Ta site, Ta is bonded in a 10-coordinate geometry to two equivalent Tm and ten Al atoms. There are a spread of Ta–Al bond distances ranging from 2.65–2.75 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Tm, two Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.07 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tm, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.05 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Tm and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.06 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tm, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–3.07 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tm, one Ta, and seven Al atoms. There are two shorter (2.82 Å) and one longer (2.88 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to two equivalent Ta and ten Al atoms to form distorted AlTa2Al10 cuboctahedra that share corners with four equivalent AlTm3Al9 cuboctahedra, edges with two equivalent TaAl12 cuboctahedra, and faces with two equivalent AlTa2Al10 cuboctahedra. Both Al–Al bond lengths are 2.83 Å. In the seventh Al site, Al is bonded to three equivalent Tm and nine Al atoms to form AlTm3Al9 cuboctahedra that share corners with six AlTa2Al10 cuboctahedra and faces with two equivalent AlTm3Al9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U6Ta4Al43 by Materials Project

U6Ta4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. U is bonded in a 8-coordinate geometry to one U, one Ta, and fifteen Al atoms. The U–U bond length is 3.23 Å. The U–Ta bond length is 3.56 Å. There are a spread of U–Al bond distances ranging from 3.07–3.51 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded to twelve Al atoms to form TaAl12 cuboctahedra that share edges with six equivalent AlTa2Al10 cuboctahedra. There are six shorter (2.70 Å) and six longer (2.91 Å) Ta–Al bond lengths. In the second Ta site, Ta is bonded in a distorted q6 geometry to two equivalent U and ten Al atoms. There are a spread of Ta–Al bond distances ranging from 2.66–2.76 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one U, two Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.10 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent U, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.04 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent U and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.05 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent U, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–3.05 Å. In the fifth Al site, Al is bonded in a 1-coordinate geometry to two equivalent U, one Ta, and seven Al atoms. There are two shorter (2.81 Å) and one longer (2.86 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to two equivalent Ta and ten Al atoms to form distorted AlTa2Al10 cuboctahedra that share corners with four equivalent AlU3Al9 cuboctahedra, edges with two equivalent TaAl12 cuboctahedra, and faces with two equivalent AlTa2Al10 cuboctahedra. Both Al–Al bond lengths are 2.82 Å. In the seventh Al site, Al is bonded to three equivalent U and nine Al atoms to form AlU3Al9 cuboctahedra that share corners with six AlTa2Al10 cuboctahedra and faces with two equivalent AlU3Al9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta12Co3Pt3Se32 by Materials Project

Ta12Co3Pt3Se32 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two Ta12Co3Pt3Se32 sheets oriented in the (1, 0, 0) direction. there are twelve inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to two equivalent Pt+0.67- and six Se2- atoms. Both Ta–Pt bond lengths are 3.05 Å. There are a spread of Ta–Se bond distances ranging from 2.56–2.80 Å. In the second Ta5+ site, Ta5+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share a cornercorner with one TaSe6 octahedra, edges with two equivalent TaSe6 pentagonal pyramids, and edges with two equivalent CoSe5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ta–Se bond distances ranging from 2.54–2.64 Å. In the third Ta5+ site, Ta5+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share a cornercorner with one TaSe6 octahedra, edges with two equivalent TaSe6 pentagonal pyramids, and edges with two equivalent CoSe5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ta–Se bond distances ranging from 2.53–2.65 Å. In the fourth Ta5+ site, Ta5+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share a cornercorner with one TaSe6 octahedra, edges with two equivalent TaSe6 pentagonal pyramids, and edges with two equivalent CoSe5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ta–Se bond distances ranging from 2.54–2.65 Å. In the fifth Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are five shorter (2.62 Å) and one longer (2.64 Å) Ta–Se bond lengths. In the sixth Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Ta–Se bond distances ranging from 2.61–2.63 Å. In the seventh Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Ta–Se bond distances ranging from 2.60–2.62 Å. In the eighth Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are five shorter (2.62 Å) and one longer (2.64 Å) Ta–Se bond lengths. In the ninth Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to two equivalent Pt+0.67- and six Se2- atoms. Both Ta–Pt bond lengths are 2.99 Å. There are a spread of Ta–Se bond distances ranging from 2.58–2.68 Å. In the tenth Ta5+ site, Ta5+ is bonded to six Se2- atoms to form TaSe6 octahedra that share a cornercorner with one TaSe6 pentagonal pyramid, edges with four TaSe6 octahedra, and edges with two equivalent CoSe5 trigonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.53–2.70 Å. In the eleventh Ta5+ site, Ta5+ is bonded to six Se2- atoms to form TaSe6 octahedra that share a cornercorner with one TaSe6 pentagonal pyramid, edges with two equivalent TaSe6 octahedra, and edges with two equivalent CoSe5 trigonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.53–2.71 Å. In the twelfth Ta5+ site, Ta5+ is bonded to six Se2- atoms to form TaSe6 octahedra that share a cornercorner with one TaSe6 pentagonal pyramid, edges with four TaSe6 octahedra, and edges with two equivalent CoSe5 trigonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.53–2.70 Å. There are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to five Se2- atoms to form CoSe5 trigonal bipyramids that share edges with two equivalent TaSe6 octahedra, edges with two equivalent TaSe6 pentagonal pyramids, and edges with two equivalent CoSe5 trigonal bipyramids. There are a spread of Co–Se bond distances ranging from 2.39–2.43 Å. In the second Co2+ site, Co2+ is bonded to five Se2- atoms to form CoSe5 trigonal bipyramids that share edges with two equivalent TaSe6 octahedra, edges with two equivalent TaSe6 pentagonal pyramids, and edges with two equivalent CoSe5 trigonal bipyramids. There are a spread of Co–Se bond distances ranging from 2.39–2.43 Å. In the third Co2+ site, Co2+ is bonded to five Se2- atoms to form CoSe5 trigonal bipyramids that share edges with two equivalent TaSe6 octahedra, edges with two equivalent TaSe6 pentagonal pyramids, and edges with two equivalent CoSe5 trigonal bipyramids. There are a spread of Co–Se bond distances ranging from 2.38–2.43 Å. There are three inequivalent Pt+0.67- sites. In the first Pt+0.67- site, Pt+0.67- is bonded in a square co-planar geometry to four Se2- atoms. All Pt–Se bond lengths are 2.48 Å. In the second Pt+0.67- site, Pt+0.67- is bonded in a square co-planar geometry to four Se2- atoms. There are two shorter (2.47 Å) and two longer (2.48 Å) Pt–Se bond lengths. In the third Pt+0.67- site, Pt+0.67- is bonded in a 9-coordinate geometry to four Ta5+ and five Se2- atoms. There are two shorter (2.50 Å) and three longer (2.57 Å) Pt–Se bond lengths. There are thirty-two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Co2+ atom. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Co2+ atom. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pt+0.67- atom. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Co2+ atom. In the ninth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ta5+ and two equivalent Pt+0.67- atoms. In the tenth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ta5+ and two equivalent Co2+ atoms. In the eleventh Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ta5+ and two equivalent Co2+ atoms. In the twelfth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ta5+ and two equivalent Co2+ atoms. In the thirteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the fourteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the fifteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the sixteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the seventeenth Se2- site, Se2- is bonded in a distorted T-shaped geometry to one Ta5+ and two equivalent Co2+ atoms. In the eighteenth Se2- site, Se2- is bonded in a distorted T-shaped geometry to one Ta5+ and two equivalent Co2+ atoms. In the nineteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Pt+0.67- atoms. In the twentieth Se2- site, Se2- is bonded in a distorted T-shaped geometry to one Ta5+ and two equivalent Co2+ atoms. In the twenty-first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the twenty-second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the twenty-third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the twenty-fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the twenty-fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pt+0.67- atom. In the twenty-sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pt+0.67- atom. In the twenty-seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pt+0.67- atom. In the twenty-eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pt+0.67- atom. In the twenty-ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pt+0.67- atom. In the thirtieth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pt+0.67- atom. In the thirty-first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pt+0.67- atom. In the thirty-second Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pt+0.67- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb6Ta4Al43 by Materials Project

Yb6Ta4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Yb is bonded in a 6-coordinate geometry to one Yb, one Ta, and fifteen Al atoms. The Yb–Yb bond length is 3.45 Å. The Yb–Ta bond length is 3.55 Å. There are a spread of Yb–Al bond distances ranging from 3.10–3.50 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 10-coordinate geometry to two equivalent Yb and ten Al atoms. There are a spread of Ta–Al bond distances ranging from 2.64–2.77 Å. In the second Ta site, Ta is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.71 Å) and six longer (2.91 Å) Ta–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded to three equivalent Yb and nine Al atoms to form a mixture of corner and face-sharing AlYb3Al9 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.76–2.86 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Yb and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.10 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Yb, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.09 Å. In the fourth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Yb, one Ta, and seven Al atoms. The Al–Al bond length is 2.90 Å. In the fifth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ta and ten Al atoms. There are two shorter (2.89 Å) and four longer (2.97 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 2-coordinate geometry to one Yb, two Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.81–3.08 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two equivalent Yb, one Ta, and nine Al atoms. Both Al–Al bond lengths are 3.06 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y6Ta4Al43 by Materials Project

Y6Ta4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Y is bonded in a 6-coordinate geometry to one Y, one Ta, and fifteen Al atoms. The Y–Y bond length is 3.49 Å. The Y–Ta bond length is 3.49 Å. There are a spread of Y–Al bond distances ranging from 3.07–3.48 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.71 Å) and six longer (2.90 Å) Ta–Al bond lengths. In the second Ta site, Ta is bonded in a 10-coordinate geometry to two equivalent Y and ten Al atoms. There are a spread of Ta–Al bond distances ranging from 2.65–2.76 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Y, two Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–3.07 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Y, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.05 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Y and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.79–3.09 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Y, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.07 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Y, one Ta, and seven Al atoms. There are two shorter (2.83 Å) and one longer (2.89 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ta and ten Al atoms. Both Al–Al bond lengths are 2.83 Å. In the seventh Al site, Al is bonded to three equivalent Y and nine Al atoms to form a mixture of corner and face-sharing AlY3Al9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta6Ga5 by Materials Project

Ta6Ga5 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 12-coordinate geometry to six Ta and six Ga atoms. There are two shorter (2.74 Å) and four longer (3.02 Å) Ta–Ta bond lengths. There are four shorter (2.71 Å) and two longer (2.92 Å) Ta–Ga bond lengths. In the second Ta site, Ta is bonded in a 7-coordinate geometry to four equivalent Ta and seven Ga atoms. There are a spread of Ta–Ga bond distances ranging from 2.74–2.87 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 6-coordinate geometry to six equivalent Ta and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.74 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to nine Ta atoms. In the third Ga site, Ga is bonded in a 8-coordinate geometry to eight Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta5B6 by Materials Project

Ta5B6 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are three inequivalent Ta+3.60+ sites. In the first Ta+3.60+ site, Ta+3.60+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Ta–B bond distances ranging from 2.40–2.55 Å. In the second Ta+3.60+ site, Ta+3.60+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Ta–B bond distances ranging from 2.37–2.56 Å. In the third Ta+3.60+ site, Ta+3.60+ is bonded to twelve B3- atoms to form a mixture of edge and face-sharing TaB12 cuboctahedra. There are eight shorter (2.46 Å) and four longer (2.50 Å) Ta–B bond lengths. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to six Ta+3.60+ and three B3- atoms. There is one shorter (1.81 Å) and two longer (1.85 Å) B–B bond length. In the second B3- site, B3- is bonded in a 9-coordinate geometry to seven Ta+3.60+ and two equivalent B3- atoms. Both B–B bond lengths are 1.90 Å. In the third B3- site, B3- is bonded in a 9-coordinate geometry to seven Ta+3.60+ and two equivalent B3- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Ta3Cl9 by Materials Project

K2Ta3Cl9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to six Cl atoms. There are a spread of K–Cl bond distances ranging from 3.09–3.67 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded to five Cl atoms to form distorted corner-sharing TaCl5 square pyramids. There are a spread of Ta–Cl bond distances ranging from 2.47–2.59 Å. In the second Ta site, Ta is bonded to five Cl atoms to form distorted corner-sharing TaCl5 square pyramids. There are a spread of Ta–Cl bond distances ranging from 2.47–2.64 Å. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent K and two equivalent Ta atoms. In the second Cl site, Cl is bonded to three equivalent K and one Ta atom to form a mixture of edge and corner-sharing ClK3Ta tetrahedra. In the third Cl site, Cl is bonded in a trigonal planar geometry to two equivalent K and one Ta atom. In the fourth Cl site, Cl is bonded in a 3-coordinate geometry to one K and two Ta atoms. In the fifth Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the sixth Cl site, Cl is bonded in a 2-coordinate geometry to two Ta atoms.

36 MATERIALS SCIENCE↗