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DOE OSTI2020

Materials Data on Ta4MoSe10 by Materials Project

Ta4MoSe10 is Molybdenite-derived structured and crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Ta4MoSe10 sheet oriented in the (2, 0, 1) direction. there are four inequivalent Ta+4.50+ sites. In the first Ta+4.50+ site, Ta+4.50+ is bonded to six Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. There are four shorter (2.61 Å) and two longer (2.63 Å) Ta–Se bond lengths. In the second Ta+4.50+ site, Ta+4.50+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share edges with two equivalent MoSe6 pentagonal pyramids and edges with four TaSe6 pentagonal pyramids. There are four shorter (2.59 Å) and two longer (2.64 Å) Ta–Se bond lengths. In the third Ta+4.50+ site, Ta+4.50+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share edges with two equivalent MoSe6 pentagonal pyramids and edges with four TaSe6 pentagonal pyramids. There are a spread of Ta–Se bond distances ranging from 2.54–2.63 Å. In the fourth Ta+4.50+ site, Ta+4.50+ is bonded to six Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. There are two shorter (2.61 Å) and four longer (2.62 Å) Ta–Se bond lengths. Mo2+ is bonded to six Se2- atoms to form distorted MoSe6 pentagonal pyramids that share edges with two equivalent MoSe6 pentagonal pyramids and edges with four TaSe6 pentagonal pyramids. There are two shorter (2.58 Å) and four longer (2.59 Å) Mo–Se bond lengths. There are nine inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ta+4.50+ and two equivalent Mo2+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+4.50+ atoms. In the third Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Ta+4.50+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta+4.50+ and one Mo2+ atom. In the fifth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Ta+4.50+ atoms. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+4.50+ atoms. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta+4.50+ and one Mo2+ atom. In the eighth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Ta+4.50+ atoms. In the ninth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Ta+4.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta4NiTe4 by Materials Project

Ta4NiTe4 crystallizes in the orthorhombic Pbam space group. The structure is one-dimensional and consists of two Ta4NiTe4 ribbons oriented in the (1, 0, 0) direction. there are four inequivalent Ta sites. In the first Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Ni and four Te atoms. Both Ta–Ni bond lengths are 2.62 Å. There are a spread of Ta–Te bond distances ranging from 2.87–2.90 Å. In the second Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Ni and four Te atoms. Both Ta–Ni bond lengths are 2.63 Å. There are a spread of Ta–Te bond distances ranging from 2.86–2.91 Å. In the third Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Ni and four Te atoms. Both Ta–Ni bond lengths are 2.63 Å. There are a spread of Ta–Te bond distances ranging from 2.88–2.92 Å. In the fourth Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Ni and four Te atoms. Both Ta–Ni bond lengths are 2.62 Å. There are two shorter (2.87 Å) and two longer (2.89 Å) Ta–Te bond lengths. Ni is bonded in a 10-coordinate geometry to eight Ta and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.38 Å. There are four inequivalent Te sites. In the first Te site, Te is bonded in a 4-coordinate geometry to four Ta atoms. In the second Te site, Te is bonded in a 4-coordinate geometry to four Ta atoms. In the third Te site, Te is bonded in a 4-coordinate geometry to four Ta atoms. In the fourth Te site, Te is bonded in a 4-coordinate geometry to four Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2O5 by Materials Project

Ta2O5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twenty-two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 4–31°. There are a spread of Ta–O bond distances ranging from 1.95–2.09 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–53°. There are a spread of Ta–O bond distances ranging from 1.94–2.09 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted TaO6 pentagonal pyramids that share corners with two TaO6 octahedra, corners with two equivalent TaO6 pentagonal pyramids, an edgeedge with one TaO6 octahedra, an edgeedge with one TaO7 pentagonal bipyramid, and an edgeedge with one TaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 25–26°. There are a spread of Ta–O bond distances ranging from 1.96–2.11 Å. In the fourth Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.94–2.18 Å. In the fifth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, a cornercorner with one TaO7 pentagonal bipyramid, corners with four TaO6 pentagonal pyramids, and an edgeedge with one TaO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 15°. There are a spread of Ta–O bond distances ranging from 1.90–2.12 Å. In the sixth Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 22–25°. There are a spread of Ta–O bond distances ranging from 1.95–2.11 Å. In the seventh Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted TaO6 pentagonal pyramids that share corners with two TaO6 octahedra, corners with two equivalent TaO6 pentagonal pyramids, an edgeedge with one TaO6 octahedra, an edgeedge with one TaO7 pentagonal bipyramid, and an edgeedge with one TaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 22–28°. There are a spread of Ta–O bond distances ranging from 1.96–2.07 Å. In the eighth Ta5+ site, Ta5+ is bonded to seven O2- atoms to form distorted TaO7 pentagonal bipyramids that share corners with two TaO6 octahedra, corners with two equivalent TaO7 pentagonal bipyramids, and an edgeedge with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Ta–O bond distances ranging from 1.94–2.45 Å. In the ninth Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted TaO6 pentagonal pyramids that share corners with two TaO6 octahedra, corners with two equivalent TaO6 pentagonal pyramids, an edgeedge with one TaO6 octahedra, an edgeedge with one TaO7 pentagonal bipyramid, and an edgeedge with one TaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 26–27°. There are a spread of Ta–O bond distances ranging from 1.96–2.09 Å. In the tenth Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with five TaO6 octahedra, a cornercorner with one TaO7 pentagonal bipyramid, a cornercorner with one TaO6 pentagonal pyramid, and an edgeedge with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–58°. There are a spread of Ta–O bond distances ranging from 1.88–2.15 Å. In the eleventh Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three TaO6 octahedra, a cornercorner with one TaO7 pentagonal bipyramid, corners with two TaO6 pentagonal pyramids, an edgeedge with one TaO7 pentagonal bipyramid, and an edgeedge with one TaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 10–37°. There are a spread of Ta–O bond distances ranging from 1.93–2.07 Å. In the twelfth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three TaO6 octahedra, corners with two TaO7 pentagonal bipyramids, and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 13–37°. There are a spread of Ta–O bond distances ranging from 1.93–2.13 Å. In the thirteenth Ta5+ site, Ta5+ is bonded to seven O2- atoms to form distorted TaO7 pentagonal bipyramids that share corners with two TaO6 octahedra, corners with two equivalent TaO7 pentagonal bipyramids, edges with two TaO6 octahedra, and an edgeedge with one TaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 14–35°. There are a spread of Ta–O bond distances ranging from 1.94–2.42 Å. In the fourteenth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, a cornercorner with one TaO7 pentagonal bipyramid, corners with three TaO6 pentagonal pyramids, an edgeedge with one TaO7 pentagonal bipyramid, and an edgeedge with one TaO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 8°. There are a spread of Ta–O bond distances ranging from 1.93–2.09 Å. In the fifteenth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three TaO6 octahedra, a cornercorner with one TaO7 pentagonal bipyramid, and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 7–41°. There are a spread of Ta–O bond distances ranging from 1.93–2.06 Å. In the sixteenth Ta5+ site, Ta5+ is bonded to seven O2- atoms to form distorted TaO7 pentagonal bipyramids that share corners with two TaO6 octahedra, corners with two equivalent TaO7 pentagonal bipyramids, a cornercorner with one TaO6 pentagonal pyramid, an edgeedge with one TaO6 octahedra, and edges with two TaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 38–46°. There are a spread of Ta–O bond distances ranging from 1.94–2.47 Å. In the seventeenth 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 1.94–2.57 Å. In the eighteenth Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted TaO6 pentagonal pyramids that share corners with three TaO6 octahedra, a cornercorner with one TaO7 pentagonal bipyramid, corners with three TaO6 pentagonal pyramids, and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 38–66°. There are a spread of Ta–O bond distances ranging from 1.92–2.19 Å. In the nineteenth Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–41°. There are a spread of Ta–O bond distances ranging from 1.93–2.09 Å. In the twentieth Ta5+ site, Ta5+ is bonded to seven O2- atoms to form distorted TaO7 pentagonal bipyramids that share corners with three TaO6 octahedra, corners with two equivalent TaO7 pentagonal bipyramids, edges with two TaO6 octahedra, and an edgeedge with one TaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 7–51°. There are a spread of Ta–O bond distances ranging from 1.94–2.41 Å. In the twenty-first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three TaO6 octahedra, a cornercorner with one TaO7 pentagonal bipyramid, corners with two TaO6 pentagonal pyramids, an edgeedge with one TaO7 pentagonal bipyramid, and an edgeedge with one TaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 9–38°. There are a spread of Ta–O bond distances ranging from 1.93–2.06 Å. In the twenty-second Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with six TaO6 octahedra, a cornercorner with one TaO7 pentagonal bipyramid, and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 18–58°. There are a spread of Ta–O bond distances ranging from 1.93–2.16 Å. There are fifty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Ta5+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Ta5+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta5+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the nineteenth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ta5+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted T-shaped geometry to three Ta5+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a trigonal planar geometry to three Ta5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta5+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta5+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Ta5+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted T-shaped geometry to three Ta5+ atoms. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the thirty-fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the thirty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Ta5+ atoms. In the thirty-seventh O2- site, O2- is bonded in a trigonal planar geometry to three Ta5+ atoms. In the thirty-eighth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the thirty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the fortieth O

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3AlCo8 by Materials Project

Ta3Co8Al is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Co atoms. There are one shorter (2.90 Å) and three longer (2.95 Å) Ta–Ta bond lengths. There are a spread of Ta–Co bond distances ranging from 2.76–2.81 Å. In the second Ta site, Ta is bonded in a 12-coordinate geometry to three equivalent Ta, twelve Co, and one Al atom. There are a spread of Ta–Co bond distances ranging from 2.75–2.83 Å. The Ta–Al bond length is 2.85 Å. In the third Ta site, Ta is bonded in a 12-coordinate geometry to one Ta, twelve Co, and three equivalent Al atoms. There are a spread of Ta–Co bond distances ranging from 2.75–2.81 Å. All Ta–Al bond lengths are 2.89 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to four Ta, six Co, and two equivalent Al atoms to form a mixture of face, edge, and corner-sharing CoTa4Al2Co6 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.35–2.39 Å. Both Co–Al bond lengths are 2.79 Å. In the second Co site, Co is bonded to five Ta, six Co, and one Al atom to form a mixture of face, edge, and corner-sharing CoTa5AlCo6 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.35–2.40 Å. The Co–Al bond length is 2.77 Å. In the third Co site, Co is bonded to three equivalent Ta, six Co, and three equivalent Al atoms to form CoTa3Al3Co6 cuboctahedra that share corners with eighteen CoTa4Al2Co6 cuboctahedra, edges with six equivalent CoTa3Al3Co6 cuboctahedra, and faces with eighteen CoTa4Al2Co6 cuboctahedra. All Co–Al bond lengths are 2.78 Å. In the fourth Co site, Co is bonded to six Ta and six Co atoms to form CoTa6Co6 cuboctahedra that share corners with eighteen CoTa4Al2Co6 cuboctahedra, edges with six equivalent CoTa6Co6 cuboctahedra, and faces with eighteen CoTa4Al2Co6 cuboctahedra. Al is bonded in a 12-coordinate geometry to four Ta and twelve Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta4CoTe4 by Materials Project

Ta4CoTe4 crystallizes in the orthorhombic Pbam space group. The structure is one-dimensional and consists of two Ta4CoTe4 ribbons oriented in the (1, 0, 0) direction. there are four inequivalent Ta sites. In the first Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Co and four Te atoms. Both Ta–Co bond lengths are 2.61 Å. There are a spread of Ta–Te bond distances ranging from 2.86–2.93 Å. In the second Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Co and four Te atoms. Both Ta–Co bond lengths are 2.61 Å. There are two shorter (2.87 Å) and two longer (2.94 Å) Ta–Te bond lengths. In the third Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Co and four Te atoms. Both Ta–Co bond lengths are 2.62 Å. There are a spread of Ta–Te bond distances ranging from 2.87–2.94 Å. In the fourth Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Co and four Te atoms. Both Ta–Co bond lengths are 2.60 Å. There are a spread of Ta–Te bond distances ranging from 2.86–2.93 Å. Co is bonded in a 10-coordinate geometry to eight Ta and two equivalent Co atoms. There are one shorter (2.40 Å) and one longer (2.41 Å) Co–Co bond lengths. There are four inequivalent Te sites. In the first Te site, Te is bonded in a 4-coordinate geometry to four Ta atoms. In the second Te site, Te is bonded in a 4-coordinate geometry to four Ta atoms. In the third Te site, Te is bonded in a 4-coordinate geometry to four Ta atoms. In the fourth Te site, Te is bonded in a 4-coordinate geometry to four Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3As by Materials Project

Ta3As crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded to four As atoms to form a mixture of distorted edge and corner-sharing TaAs4 tetrahedra. There are a spread of Ta–As bond distances ranging from 2.64–2.68 Å. In the second Ta site, Ta is bonded to four As atoms to form a mixture of distorted edge and corner-sharing TaAs4 tetrahedra. There are a spread of Ta–As bond distances ranging from 2.64–2.69 Å. In the third Ta site, Ta is bonded in a 2-coordinate geometry to three As atoms. There are a spread of Ta–As bond distances ranging from 2.63–3.04 Å. In the fourth Ta site, Ta is bonded in a distorted bent 150 degrees geometry to two As atoms. There are one shorter (2.63 Å) and one longer (2.68 Å) Ta–As bond lengths. In the fifth Ta site, Ta is bonded in a distorted bent 150 degrees geometry to two As atoms. There are one shorter (2.64 Å) and one longer (2.68 Å) Ta–As bond lengths. In the sixth Ta site, Ta is bonded in a distorted water-like geometry to two As atoms. There are one shorter (2.64 Å) and one longer (2.67 Å) Ta–As bond lengths. There are two inequivalent As sites. In the first As site, As is bonded in a 8-coordinate geometry to eight Ta atoms. In the second As site, As is bonded in a 9-coordinate geometry to nine Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Al by Materials Project

Ta2Al is beta Plutonium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 11-coordinate geometry to nine Ta and five Al atoms. There are a spread of Ta–Ta bond distances ranging from 2.69–3.30 Å. There are a spread of Ta–Al bond distances ranging from 2.97–3.13 Å. In the second Ta site, Ta is bonded in a 12-coordinate geometry to seven Ta and five Al atoms. There are one shorter (2.82 Å) and two longer (3.19 Å) Ta–Ta bond lengths. There are a spread of Ta–Al bond distances ranging from 2.68–2.90 Å. In the third Ta site, Ta is bonded in a 2-coordinate geometry to eleven Ta and four Al atoms. The Ta–Ta bond length is 2.72 Å. There are two shorter (2.72 Å) and two longer (3.03 Å) Ta–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to nine Ta and one Al atom. The Al–Al bond length is 2.79 Å. In the second Al site, Al is bonded to twelve Ta atoms to form edge-sharing AlTa12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta4AgS8 by Materials Project

Ta4AgS8 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Ta4AgS8 sheet oriented in the (0, 0, 1) direction. there are four inequivalent Ta+3.75+ sites. In the first Ta+3.75+ site, Ta+3.75+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.47–2.51 Å. In the second Ta+3.75+ site, Ta+3.75+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.47–2.51 Å. In the third Ta+3.75+ site, Ta+3.75+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.47–2.52 Å. In the fourth Ta+3.75+ site, Ta+3.75+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.47–2.50 Å. Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.46–2.67 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ta+3.75+ and one Ag1+ atom to form a mixture of distorted edge and corner-sharing STa3Ag trigonal pyramids. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.75+ atoms. In the third S2- site, S2- is bonded to three Ta+3.75+ and one Ag1+ atom to form a mixture of distorted edge and corner-sharing STa3Ag trigonal pyramids. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.75+ atoms. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ta+3.75+ and one Ag1+ atom. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.75+ atoms. In the seventh S2- site, S2- is bonded to three Ta+3.75+ and one Ag1+ atom to form a mixture of distorted edge and corner-sharing STa3Ag trigonal pyramids. In the eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Al by Materials Project

Ta2Al is beta Uranium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 9-coordinate geometry to nine Ta and six Al atoms. There are a spread of Ta–Ta bond distances ranging from 2.75–3.30 Å. There are two shorter (2.98 Å) and four longer (3.08 Å) Ta–Al bond lengths. In the second Ta site, Ta is bonded in a 6-coordinate geometry to two Ta and four equivalent Al atoms. The Ta–Ta bond length is 2.67 Å. There are a spread of Ta–Al bond distances ranging from 2.78–2.84 Å. In the third Ta site, Ta is bonded in a 7-coordinate geometry to five Ta and five Al atoms. There are one shorter (2.59 Å) and one longer (2.63 Å) Ta–Ta bond lengths. There are a spread of Ta–Al bond distances ranging from 2.87–2.90 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to eight Ta and four equivalent Al atoms to form AlTa8Al4 cuboctahedra that share corners with sixteen equivalent AlTa10Al2 cuboctahedra, edges with two equivalent AlTa8Al4 cuboctahedra, and faces with four equivalent AlTa10Al2 cuboctahedra. All Al–Al bond lengths are 2.69 Å. In the second Al site, Al is bonded to ten Ta and two Al atoms to form AlTa10Al2 cuboctahedra that share corners with eleven AlTa8Al4 cuboctahedra, edges with three equivalent AlTa10Al2 cuboctahedra, and faces with seven AlTa8Al4 cuboctahedra. The Al–Al bond length is 2.77 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta4AgS8 by Materials Project

Ta4AgS8 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one Ta4AgS8 sheet oriented in the (0, 0, 1) direction. there are four inequivalent Ta+3.75+ sites. In the first Ta+3.75+ site, Ta+3.75+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.46–2.52 Å. In the second Ta+3.75+ site, Ta+3.75+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.47–2.51 Å. In the third Ta+3.75+ site, Ta+3.75+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.47–2.54 Å. In the fourth Ta+3.75+ site, Ta+3.75+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.46–2.52 Å. Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.45–2.73 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ta+3.75+ and one Ag1+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.75+ atoms. In the third S2- site, S2- is bonded to three Ta+3.75+ and one Ag1+ atom to form distorted corner-sharing STa3Ag trigonal pyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Ta+3.75+ and two equivalent Ag1+ atoms. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.75+ atoms. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.75+ atoms. In the seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.75+ atoms. In the eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3Ru2 by Materials Project

Ta3Ru2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are four inequivalent Ta sites. In the first Ta site, Ta is bonded in a 8-coordinate geometry to four equivalent Ta and four equivalent Ru atoms. All Ta–Ta bond lengths are 2.81 Å. All Ta–Ru bond lengths are 2.82 Å. In the second Ta site, Ta is bonded in a body-centered cubic geometry to eight Ru atoms. There are four shorter (2.74 Å) and four longer (2.75 Å) Ta–Ru bond lengths. In the third Ta site, Ta is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Ta–Ru bond lengths are 2.77 Å. In the fourth Ta site, Ta is bonded in a 8-coordinate geometry to twelve Ta and two equivalent Ru atoms. All Ta–Ta bond lengths are 3.22 Å. Both Ta–Ru bond lengths are 3.31 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a body-centered cubic geometry to nine Ta atoms. In the second Ru site, Ru is bonded in a body-centered cubic geometry to eight Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2S by Materials Project

Ta2S crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are four inequivalent Ta sites. In the first Ta site, Ta is bonded to twelve Ta atoms to form TaTa12 cuboctahedra that share corners with two equivalent TaTa12 cuboctahedra, corners with two equivalent STa6 pentagonal pyramids, corners with six equivalent STa4 trigonal pyramids, edges with two equivalent STa6 pentagonal pyramids, edges with two equivalent STa4 trigonal pyramids, faces with two equivalent TaTa12 cuboctahedra, faces with two equivalent STa6 pentagonal pyramids, and faces with two equivalent STa4 trigonal pyramids. There are a spread of Ta–Ta bond distances ranging from 2.82–2.99 Å. In the second Ta site, Ta is bonded in a distorted T-shaped geometry to two equivalent Ta and three S atoms. There are a spread of Ta–S bond distances ranging from 2.46–2.59 Å. In the third Ta site, Ta is bonded in a 3-coordinate geometry to two equivalent Ta and three S atoms. There are a spread of Ta–S bond distances ranging from 2.46–2.63 Å. In the fourth Ta site, Ta is bonded in a bent 150 degrees geometry to two equivalent Ta and two equivalent S atoms. Both Ta–S bond lengths are 2.46 Å. There are two inequivalent S sites. In the first S site, S is bonded to four Ta atoms to form distorted STa4 trigonal pyramids that share corners with three equivalent TaTa12 cuboctahedra, corners with four equivalent STa6 pentagonal pyramids, corners with three equivalent STa4 trigonal pyramids, an edgeedge with one TaTa12 cuboctahedra, and a faceface with one TaTa12 cuboctahedra. In the second S site, S is bonded to six Ta atoms to form distorted STa6 pentagonal pyramids that share corners with two equivalent TaTa12 cuboctahedra, corners with eight equivalent STa4 trigonal pyramids, edges with two equivalent TaTa12 cuboctahedra, edges with two equivalent STa6 pentagonal pyramids, and faces with two equivalent TaTa12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaCo3 by Materials Project

Co3Ta is beta Cu3Ti-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded to twelve Co atoms to form TaCo12 cuboctahedra that share corners with six equivalent TaCo12 cuboctahedra, corners with twelve CoTa4Co8 cuboctahedra, edges with eighteen CoTa4Co8 cuboctahedra, faces with eight equivalent TaCo12 cuboctahedra, and faces with twelve CoTa4Co8 cuboctahedra. There are six shorter (2.58 Å) and six longer (2.60 Å) Ta–Co bond lengths. In the second Ta site, Ta is bonded to twelve Co atoms to form TaCo12 cuboctahedra that share corners with six CoTa4Co8 cuboctahedra, corners with nine equivalent TaCo12 cuboctahedra, edges with twenty-one CoTa4Co8 cuboctahedra, faces with seven TaCo12 cuboctahedra, and faces with twelve CoTa4Co8 cuboctahedra. There are a spread of Ta–Co bond distances ranging from 2.57–2.62 Å. There are nine inequivalent Co sites. In the first Co site, Co is bonded to four Ta and eight Co atoms to form CoTa4Co8 cuboctahedra that share corners with four equivalent TaCo12 cuboctahedra, corners with fourteen CoTa4Co8 cuboctahedra, edges with six TaCo12 cuboctahedra, edges with twelve CoTa4Co8 cuboctahedra, faces with four TaCo12 cuboctahedra, and faces with sixteen CoTa4Co8 cuboctahedra. There are four shorter (2.52 Å) and four longer (2.58 Å) Co–Co bond lengths. In the second Co site, Co is bonded to four Ta and eight Co atoms to form CoTa4Co8 cuboctahedra that share corners with four equivalent TaCo12 cuboctahedra, corners with fourteen CoTa4Co8 cuboctahedra, edges with six TaCo12 cuboctahedra, edges with twelve CoTa4Co8 cuboctahedra, faces with four TaCo12 cuboctahedra, and faces with sixteen CoTa4Co8 cuboctahedra. There are two shorter (2.58 Å) and two longer (2.62 Å) Co–Ta bond lengths. There are four shorter (2.52 Å) and two longer (2.58 Å) Co–Co bond lengths. In the third Co site, Co is bonded to four Ta and eight Co atoms to form distorted CoTa4Co8 cuboctahedra that share corners with two equivalent TaCo12 cuboctahedra, corners with thirteen CoTa4Co8 cuboctahedra, edges with seven TaCo12 cuboctahedra, edges with fourteen CoTa4Co8 cuboctahedra, faces with four TaCo12 cuboctahedra, and faces with fifteen CoTa4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.44–2.73 Å. In the fourth Co site, Co is bonded to four Ta and eight Co atoms to form distorted CoTa4Co8 cuboctahedra that share corners with two equivalent TaCo12 cuboctahedra, corners with thirteen CoTa4Co8 cuboctahedra, edges with seven TaCo12 cuboctahedra, edges with fourteen CoTa4Co8 cuboctahedra, faces with four TaCo12 cuboctahedra, and faces with fifteen CoTa4Co8 cuboctahedra. There are two shorter (2.52 Å) and one longer (2.55 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded to four Ta and eight Co atoms to form distorted CoTa4Co8 cuboctahedra that share corners with two equivalent TaCo12 cuboctahedra, corners with thirteen CoTa4Co8 cuboctahedra, edges with seven TaCo12 cuboctahedra, edges with fourteen CoTa4Co8 cuboctahedra, faces with four TaCo12 cuboctahedra, and faces with fifteen CoTa4Co8 cuboctahedra. The Co–Ta bond length is 2.60 Å. There are a spread of Co–Co bond distances ranging from 2.44–2.73 Å. In the sixth Co site, Co is bonded to four Ta and eight Co atoms to form distorted CoTa4Co8 cuboctahedra that share corners with two equivalent TaCo12 cuboctahedra, corners with thirteen CoTa4Co8 cuboctahedra, edges with seven TaCo12 cuboctahedra, edges with fourteen CoTa4Co8 cuboctahedra, faces with four TaCo12 cuboctahedra, and faces with fifteen CoTa4Co8 cuboctahedra. In the seventh Co site, Co is bonded to four Ta and eight Co atoms to form CoTa4Co8 cuboctahedra that share corners with four equivalent TaCo12 cuboctahedra, corners with fourteen CoTa4Co8 cuboctahedra, edges with six TaCo12 cuboctahedra, edges with twelve CoTa4Co8 cuboctahedra, faces with four TaCo12 cuboctahedra, and faces with sixteen CoTa4Co8 cuboctahedra. There are two shorter (2.52 Å) and four longer (2.58 Å) Co–Co bond lengths. In the eighth Co site, Co is bonded to four Ta and eight Co atoms to form distorted CoTa4Co8 cuboctahedra that share corners with two equivalent TaCo12 cuboctahedra, corners with thirteen CoTa4Co8 cuboctahedra, edges with seven TaCo12 cuboctahedra, edges with fourteen CoTa4Co8 cuboctahedra, faces with four TaCo12 cuboctahedra, and faces with fifteen CoTa4Co8 cuboctahedra. There are one shorter (2.57 Å) and two longer (2.58 Å) Co–Ta bond lengths. There are a spread of Co–Co bond distances ranging from 2.44–2.73 Å. In the ninth Co site, Co is bonded to four Ta and eight Co atoms to form CoTa4Co8 cuboctahedra that share corners with four equivalent TaCo12 cuboctahedra, corners with fourteen CoTa4Co8 cuboctahedra, edges with six TaCo12 cuboctahedra, edges with twelve CoTa4Co8 cuboctahedra, faces with four TaCo12 cuboctahedra, and faces with sixteen CoTa4Co8 cuboctahedra. There are two shorter (2.58 Å) and two longer (2.62 Å) Co–Ta bond lengths. There are one shorter (2.52 Å) and four longer (2.58 Å) Co–Co bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2NbTeI7 by Materials Project

TaNb2TeI7Ta3TeI7 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Ta3TeI7 sheet oriented in the (0, 0, 1) direction and one TaNb2TeI7 sheet oriented in the (0, 0, 1) direction. In the Ta3TeI7 sheet, there are two inequivalent Ta+3.50+ sites. In the first Ta+3.50+ site, Ta+3.50+ is bonded to one Te2- and five I1- atoms to form distorted edge-sharing TaTeI5 octahedra. The Ta–Te bond length is 2.73 Å. There are a spread of Ta–I bond distances ranging from 2.75–3.07 Å. In the second Ta+3.50+ site, Ta+3.50+ is bonded to one Te2- and five I1- atoms to form distorted edge-sharing TaTeI5 octahedra. The Ta–Te bond length is 2.73 Å. There are a spread of Ta–I bond distances ranging from 2.75–3.07 Å. Te2- is bonded in a 12-coordinate geometry to three Ta+3.50+ atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a water-like geometry to two equivalent Ta+3.50+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ta+3.50+ atoms. In the third I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Ta+3.50+ atoms. In the TaNb2TeI7 sheet, Ta+3.50+ is bonded to one Te2- and five I1- atoms to form distorted TaTeI5 octahedra that share edges with four equivalent NbTeI5 octahedra. The Ta–Te bond length is 2.72 Å. There are a spread of Ta–I bond distances ranging from 2.75–3.05 Å. Nb2+ is bonded to one Te2- and five I1- atoms to form distorted NbTeI5 octahedra that share edges with two equivalent TaTeI5 octahedra and edges with two equivalent NbTeI5 octahedra. The Nb–Te bond length is 2.74 Å. There are a spread of Nb–I bond distances ranging from 2.76–3.06 Å. Te2- is bonded in a 12-coordinate geometry to one Ta+3.50+ and two equivalent Nb2+ atoms. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a water-like geometry to two equivalent Nb2+ atoms. In the second I1- site, I1- is bonded in a water-like geometry to one Ta+3.50+ and one Nb2+ atom. In the third I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Nb2+ atoms. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to one Ta+3.50+ and one Nb2+ atom. In the fifth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Ta+3.50+ and two equivalent Nb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta4(CuNi3)3 by Materials Project

Ta4(Ni3Cu)3 is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded to nine Ni and three Cu atoms to form TaCu3Ni9 cuboctahedra that share corners with two equivalent TaCu3Ni9 cuboctahedra, corners with four equivalent CuTa4Ni8 cuboctahedra, corners with twelve NiTa4Ni8 cuboctahedra, edges with six TaCu3Ni9 cuboctahedra, edges with twelve NiTa4Cu2Ni6 cuboctahedra, faces with five CuTa4Ni8 cuboctahedra, faces with six TaCu3Ni9 cuboctahedra, and faces with nine NiTa4Ni8 cuboctahedra. There are a spread of Ta–Ni bond distances ranging from 2.54–2.65 Å. There are one shorter (2.65 Å) and two longer (2.67 Å) Ta–Cu bond lengths. In the second Ta site, Ta is bonded to eight Ni and four Cu atoms to form TaCu4Ni8 cuboctahedra that share corners with two equivalent TaCu2Ni10 cuboctahedra, corners with eight equivalent NiTa4Cu4Ni4 cuboctahedra, corners with eight equivalent CuTa4Ni8 cuboctahedra, edges with six TaCu3Ni9 cuboctahedra, edges with twelve NiTa4Cu2Ni6 cuboctahedra, faces with six TaCu3Ni9 cuboctahedra, faces with six CuTa4Ni8 cuboctahedra, and faces with eight NiTa4Cu4Ni4 cuboctahedra. There are a spread of Ta–Ni bond distances ranging from 2.57–2.63 Å. There are two shorter (2.59 Å) and two longer (2.67 Å) Ta–Cu bond lengths. In the third Ta site, Ta is bonded to ten Ni and two equivalent Cu atoms to form TaCu2Ni10 cuboctahedra that share corners with two equivalent TaCu4Ni8 cuboctahedra, corners with eight equivalent NiTa4Cu2Ni6 cuboctahedra, corners with eight equivalent CuTa4Ni8 cuboctahedra, edges with six TaCu3Ni9 cuboctahedra, edges with twelve NiTa4Cu2Ni6 cuboctahedra, faces with two equivalent CuTa4Ni8 cuboctahedra, faces with six TaCu3Ni9 cuboctahedra, and faces with twelve NiTa4Ni8 cuboctahedra. There are a spread of Ta–Ni bond distances ranging from 2.53–2.64 Å. Both Ta–Cu bond lengths are 2.60 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded to four Ta and eight Ni atoms to form distorted NiTa4Ni8 cuboctahedra that share corners with two equivalent CuTa4Ni8 cuboctahedra, corners with eight equivalent TaCu3Ni9 cuboctahedra, corners with eight equivalent NiTa4Cu2Ni6 cuboctahedra, edges with four equivalent CuTa4Ni8 cuboctahedra, edges with fourteen NiTa4Ni8 cuboctahedra, faces with four equivalent CuTa4Ni8 cuboctahedra, faces with six TaCu3Ni9 cuboctahedra, and faces with ten NiTa4Ni8 cuboctahedra. There are two shorter (2.53 Å) and six longer (2.62 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to four Ta, six Ni, and two equivalent Cu atoms to form distorted NiTa4Cu2Ni6 cuboctahedra that share corners with four equivalent TaCu3Ni9 cuboctahedra, corners with fourteen NiTa4Cu2Ni6 cuboctahedra, edges with six TaCu3Ni9 cuboctahedra, edges with six NiTa4Cu2Ni6 cuboctahedra, edges with six CuTa4Ni8 cuboctahedra, faces with two equivalent CuTa4Ni8 cuboctahedra, faces with four TaCu3Ni9 cuboctahedra, and faces with fourteen NiTa4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.54–2.62 Å. Both Ni–Cu bond lengths are 2.62 Å. In the third Ni site, Ni is bonded to four Ta, four Ni, and four Cu atoms to form distorted NiTa4Cu4Ni4 cuboctahedra that share corners with four equivalent TaCu3Ni9 cuboctahedra, corners with four equivalent CuTa4Ni8 cuboctahedra, corners with ten NiTa4Cu2Ni6 cuboctahedra, edges with four equivalent CuTa4Ni8 cuboctahedra, edges with six TaCu3Ni9 cuboctahedra, edges with eight NiTa4Ni8 cuboctahedra, faces with four TaCu3Ni9 cuboctahedra, faces with four CuTa4Ni8 cuboctahedra, and faces with twelve NiTa4Cu2Ni6 cuboctahedra. There are one shorter (2.59 Å) and two longer (2.64 Å) Ni–Ni bond lengths. There are a spread of Ni–Cu bond distances ranging from 2.52–2.66 Å. In the fourth Ni site, Ni is bonded to four Ta, six Ni, and two equivalent Cu atoms to form distorted NiTa4Cu2Ni6 cuboctahedra that share corners with four equivalent TaCu2Ni10 cuboctahedra, corners with four equivalent CuTa4Ni8 cuboctahedra, corners with ten NiTa4Cu2Ni6 cuboctahedra, edges with four CuTa4Ni8 cuboctahedra, edges with six TaCu3Ni9 cuboctahedra, edges with eight NiTa4Ni8 cuboctahedra, faces with two equivalent CuTa4Ni8 cuboctahedra, faces with four TaCu3Ni9 cuboctahedra, and faces with fourteen NiTa4Ni8 cuboctahedra. Both Ni–Ni bond lengths are 2.58 Å. There are one shorter (2.50 Å) and one longer (2.68 Å) Ni–Cu bond lengths. In the fifth Ni site, Ni is bonded to four Ta, four Ni, and four Cu atoms to form distorted NiTa4Cu4Ni4 cuboctahedra that share corners with four equivalent TaCu4Ni8 cuboctahedra, corners with four equivalent CuTa4Ni8 cuboctahedra, corners with ten NiTa4Cu2Ni6 cuboctahedra, edges with four CuTa4Ni8 cuboctahedra, edges with six TaCu3Ni9 cuboctahedra, edges with eight NiTa4Ni8 cuboctahedra, faces with four TaCu3Ni9 cuboctahedra, faces with four CuTa4Ni8 cuboctahedra, and faces with twelve NiTa4Cu2Ni6 cuboctahedra. The Ni–Ni bond length is 2.62 Å. There are a spread of Ni–Cu bond distances ranging from 2.51–2.65 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to four Ta and eight Ni atoms to form distorted CuTa4Ni8 cuboctahedra that share corners with two equivalent CuTa4Ni8 cuboctahedra, corners with eight TaCu4Ni8 cuboctahedra, corners with eight NiTa4Cu2Ni6 cuboctahedra, edges with four CuTa4Ni8 cuboctahedra, edges with fourteen NiTa4Ni8 cuboctahedra, faces with four CuTa4Ni8 cuboctahedra, faces with six TaCu3Ni9 cuboctahedra, and faces with ten NiTa4Ni8 cuboctahedra. In the second Cu site, Cu is bonded to four Ta and eight Ni atoms to form CuTa4Ni8 cuboctahedra that share corners with eight equivalent TaCu3Ni9 cuboctahedra, corners with ten NiTa4Cu4Ni4 cuboctahedra, edges with six CuTa4Ni8 cuboctahedra, edges with twelve NiTa4Cu2Ni6 cuboctahedra, faces with six TaCu3Ni9 cuboctahedra, faces with six CuTa4Ni8 cuboctahedra, and faces with eight NiTa4Cu4Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta17Al12 by Materials Project

Ta17Al12 is alpha-derived structured and crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 12-coordinate geometry to four equivalent Ta and twelve equivalent Al atoms. All Ta–Ta bond lengths are 3.07 Å. All Ta–Al bond lengths are 3.05 Å. In the second Ta site, Ta is bonded in a 9-coordinate geometry to four Ta and nine equivalent Al atoms. All Ta–Ta bond lengths are 2.86 Å. There are six shorter (2.98 Å) and three longer (3.30 Å) Ta–Al bond lengths. In the third Ta site, Ta is bonded in a 12-coordinate geometry to seven Ta and five equivalent Al atoms. There are two shorter (2.83 Å) and four longer (3.04 Å) Ta–Ta bond lengths. There are a spread of Ta–Al bond distances ranging from 2.72–2.92 Å. Al is bonded in a 12-coordinate geometry to nine Ta and three equivalent Al atoms. There are one shorter (2.56 Å) and two longer (2.63 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb8Ta6O23 by Materials Project

Rb8Ta6O23 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five inequivalent Rb sites. In the first Rb site, Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.44 Å. In the second Rb site, Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.81–3.15 Å. In the third Rb site, Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.76–3.40 Å. In the fourth Rb site, Rb is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Rb–O bond distances ranging from 2.76–3.51 Å. In the fifth Rb site, Rb is bonded to six O atoms to form edge-sharing RbO6 octahedra. There are a spread of Rb–O bond distances ranging from 2.81–3.11 Å. There are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ta–O bond distances ranging from 1.81–2.41 Å. In the second Ta site, Ta is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ta–O bond distances ranging from 1.81–2.42 Å. In the third Ta site, Ta is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ta–O bond distances ranging from 1.82–2.37 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to four Rb and one Ta atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to three Rb and two Ta atoms. In the third O site, O is bonded in a 5-coordinate geometry to five Rb atoms. In the fourth O site, O is bonded in a 2-coordinate geometry to two Rb and two Ta atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two Ta atoms. In the sixth O site, O is bonded to six Ta atoms to form edge-sharing OTa6 octahedra. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and two Ta atoms. In the eighth O site, O is bonded to two Rb and two Ta atoms to form distorted ORb2Ta2 tetrahedra that share a cornercorner with one ORb2Ta2 tetrahedra and an edgeedge with one OTa6 octahedra. In the ninth O site, O is bonded in a distorted single-bond geometry to four Rb and one Ta atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and two Ta atoms. In the eleventh O site, O is bonded in a distorted single-bond geometry to three Rb and one Ta atom. In the twelfth O site, O is bonded in a distorted T-shaped geometry to three Rb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta4MoS10 by Materials Project

Ta4MoS10 is Molybdenite-derived structured and crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Ta4MoS10 sheet oriented in the (2, 0, -1) direction. there are four inequivalent Ta+4.50+ sites. In the first Ta+4.50+ site, Ta+4.50+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share edges with two equivalent MoS6 pentagonal pyramids and edges with four TaS6 pentagonal pyramids. There are four shorter (2.47 Å) and two longer (2.50 Å) Ta–S bond lengths. In the second Ta+4.50+ site, Ta+4.50+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are two shorter (2.48 Å) and four longer (2.49 Å) Ta–S bond lengths. In the third Ta+4.50+ site, Ta+4.50+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are four shorter (2.48 Å) and two longer (2.49 Å) Ta–S bond lengths. In the fourth Ta+4.50+ site, Ta+4.50+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share edges with two equivalent MoS6 pentagonal pyramids and edges with four TaS6 pentagonal pyramids. There are two shorter (2.43 Å) and four longer (2.50 Å) Ta–S bond lengths. Mo2+ is bonded to six S2- atoms to form distorted MoS6 pentagonal pyramids that share edges with two equivalent MoS6 pentagonal pyramids and edges with four TaS6 pentagonal pyramids. There are two shorter (2.45 Å) and four longer (2.46 Å) Mo–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Ta+4.50+ and two equivalent Mo2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+4.50+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+4.50+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ta+4.50+ and one Mo2+ atom. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+4.50+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ta+4.50+ and one Mo2+ atom. In the seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+4.50+ atoms.

36 MATERIALS SCIENCE↗