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DOE OSTI2020

Materials Data on Cs2BaTa6(Br5O)3 by Materials Project

Cs2BaTa6(OBr5)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Cs sites. In the first Cs site, Cs is bonded in a 9-coordinate geometry to nine Br atoms. There are a spread of Cs–Br bond distances ranging from 3.75–4.13 Å. In the second Cs site, Cs is bonded in a 9-coordinate geometry to nine Br atoms. There are a spread of Cs–Br bond distances ranging from 3.75–4.13 Å. In the third Cs site, Cs is bonded in a 9-coordinate geometry to nine Br atoms. There are a spread of Cs–Br bond distances ranging from 3.75–4.13 Å. In the fourth Cs site, Cs is bonded in a 9-coordinate geometry to nine Br atoms. There are a spread of Cs–Br bond distances ranging from 3.75–4.13 Å. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a distorted trigonal planar geometry to three O and six Br atoms. There are a spread of Ba–O bond distances ranging from 2.80–2.84 Å. There are a spread of Ba–Br bond distances ranging from 3.56–3.60 Å. In the second Ba site, Ba is bonded in a distorted trigonal planar geometry to three O and six Br atoms. There are one shorter (2.80 Å) and two longer (2.83 Å) Ba–O bond lengths. There are a spread of Ba–Br bond distances ranging from 3.56–3.60 Å. There are twelve inequivalent Ta sites. In the first Ta site, Ta is bonded in a distorted single-bond geometry to one O and four Br atoms. The Ta–O bond length is 1.96 Å. There are a spread of Ta–Br bond distances ranging from 2.62–2.78 Å. In the second Ta site, Ta is bonded in a distorted single-bond geometry to one O and four Br atoms. The Ta–O bond length is 1.94 Å. There are a spread of Ta–Br bond distances ranging from 2.62–2.73 Å. In the third Ta site, Ta is bonded in a distorted single-bond geometry to one O and four Br atoms. The Ta–O bond length is 1.99 Å. There are a spread of Ta–Br bond distances ranging from 2.62–2.78 Å. In the fourth Ta site, Ta is bonded in a distorted single-bond geometry to one O and four Br atoms. The Ta–O bond length is 1.96 Å. There are a spread of Ta–Br bond distances ranging from 2.62–2.78 Å. In the fifth Ta site, Ta is bonded in a distorted single-bond geometry to one O and four Br atoms. The Ta–O bond length is 1.99 Å. There are a spread of Ta–Br bond distances ranging from 2.62–2.78 Å. In the sixth Ta site, Ta is bonded in a distorted single-bond geometry to one O and four Br atoms. The Ta–O bond length is 1.94 Å. There are a spread of Ta–Br bond distances ranging from 2.62–2.73 Å. In the seventh Ta site, Ta is bonded in a distorted single-bond geometry to one O and four Br atoms. The Ta–O bond length is 1.96 Å. There are a spread of Ta–Br bond distances ranging from 2.62–2.78 Å. In the eighth Ta site, Ta is bonded in a distorted single-bond geometry to one O and four Br atoms. The Ta–O bond length is 1.94 Å. There are a spread of Ta–Br bond distances ranging from 2.62–2.72 Å. In the ninth Ta site, Ta is bonded in a distorted single-bond geometry to one O and four Br atoms. The Ta–O bond length is 1.99 Å. There are a spread of Ta–Br bond distances ranging from 2.62–2.78 Å. In the tenth Ta site, Ta is bonded in a distorted single-bond geometry to one O and four Br atoms. The Ta–O bond length is 1.96 Å. There are a spread of Ta–Br bond distances ranging from 2.62–2.78 Å. In the eleventh Ta site, Ta is bonded in a distorted single-bond geometry to one O and four Br atoms. The Ta–O bond length is 1.98 Å. There are a spread of Ta–Br bond distances ranging from 2.62–2.78 Å. In the twelfth Ta site, Ta is bonded in a distorted single-bond geometry to one O and four Br atoms. The Ta–O bond length is 1.94 Å. There are a spread of Ta–Br bond distances ranging from 2.62–2.73 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Ba and two Ta atoms. In the second O site, O is bonded in a 2-coordinate geometry to one Ba and two Ta atoms. In the third O site, O is bonded in a 2-coordinate geometry to one Ba and two Ta atoms. In the fourth O site, O is bonded in a 2-coordinate geometry to one Ba and two Ta atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to one Ba and two Ta atoms. In the sixth O site, O is bonded in a 2-coordinate geometry to one Ba and two Ta atoms. There are twenty-nine inequivalent Br sites. In the first Br site, Br is bonded in a 3-coordinate geometry to one Cs and two Ta atoms. In the second Br site, Br is bonded in a 3-coordinate geometry to one Cs and two Ta atoms. In the third Br site, Br is bonded in a 3-coordinate geometry to one Cs and two Ta atoms. In the fourth Br site, Br is bonded in a 3-coordinate geometry to one Cs and two Ta atoms. In the fifth Br site, Br is bonded in a 3-coordinate geometry to one Cs and two Ta atoms. In the sixth Br site, Br is bonded in a 3-coordinate geometry to one Cs and two Ta atoms. In the seventh Br site, Br is bonded in a 3-coordinate geometry to one Cs and two Ta atoms. In the eighth Br site, Br is bonded in a 3-coordinate geometry to one Cs and two Ta atoms. In the ninth Br site, Br is bonded in a 3-coordinate geometry to one Cs and two Ta atoms. In the tenth Br site, Br is bonded in a 3-coordinate geometry to one Cs and two Ta atoms. In the eleventh Br site, Br is bonded in a 3-coordinate geometry to one Cs and two Ta atoms. In the twelfth Br site, Br is bonded in a 4-coordinate geometry to two Cs, one Ba, and one Ta atom. In the thirteenth Br site, Br is bonded in a 4-coordinate geometry to two Cs, one Ba, and one Ta atom. In the fourteenth Br site, Br is bonded in a 4-coordinate geometry to two Cs, one Ba, and one Ta atom. In the fifteenth Br site, Br is bonded in a 4-coordinate geometry to two Cs, one Ba, and one Ta atom. In the sixteenth Br site, Br is bonded in a 4-coordinate geometry to two Cs, one Ba, and one Ta atom. In the seventeenth Br site, Br is bonded in a 4-coordinate geometry to two Cs, one Ba, and one Ta atom. In the eighteenth Br site, Br is bonded in a 4-coordinate geometry to two Cs, one Ba, and one Ta atom. In the nineteenth Br site, Br is bonded in a 4-coordinate geometry to two Cs, one Ba, and one Ta atom. In the twentieth Br site, Br is bonded in a 4-coordinate geometry to two Cs, one Ba, and one Ta atom. In the twenty-first Br site, Br is bonded in a 4-coordinate geometry to two Cs, one Ba, and one Ta atom. In the twenty-second Br site, Br is bonded in a 4-coordinate geometry to two Cs, one Ba, and one Ta atom. In the twenty-third Br site, Br is bonded in a 4-coordinate geometry to two Cs, one Ba, and one Ta atom. In the twenty-fourth Br site, Br is bonded in a 2-coordinate geometry to two Ta atoms. In the twenty-fifth Br site, Br is bonded in a 2-coordinate geometry to two Ta atoms. In the twenty-sixth Br site, Br is bonded in a 2-coordinate geometry to two Ta atoms. In the twenty-seventh Br site, Br is bonded in a 2-coordinate geometry to two Ta atoms. In the twenty-eighth Br site, Br is bonded in a 2-coordinate geometry to two Ta atoms. In the twenty-ninth Br site, Br is bonded in a 2-coordinate geometry to two Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Ta22O62 by Materials Project

La5Ta22O62 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to six O atoms. There are two shorter (2.52 Å) and four longer (2.71 Å) La–O bond lengths. In the second La site, La is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of La–O bond distances ranging from 2.58–2.78 Å. In the third La site, La is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of La–O bond distances ranging from 2.55–2.79 Å. In the fourth La site, La is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of La–O bond distances ranging from 2.56–3.25 Å. In the fifth La site, La is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of La–O bond distances ranging from 2.55–3.26 Å. There are nine inequivalent Ta sites. In the first Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with five TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 9–49°. There are a spread of Ta–O bond distances ranging from 1.91–2.09 Å. In the second Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 8–41°. There are a spread of Ta–O bond distances ranging from 1.92–2.08 Å. In the third Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 8–41°. There are a spread of Ta–O bond distances ranging from 1.92–2.07 Å. In the fourth Ta site, Ta is bonded to seven O atoms to form TaO7 pentagonal bipyramids that share corners with two equivalent TaO7 pentagonal bipyramids and edges with four TaO6 octahedra. There are a spread of Ta–O bond distances ranging from 1.96–2.14 Å. In the fifth Ta site, Ta is bonded to seven O atoms to form TaO7 pentagonal bipyramids that share corners with two equivalent TaO7 pentagonal bipyramids and edges with four TaO6 octahedra. There are a spread of Ta–O bond distances ranging from 1.96–2.14 Å. In the sixth Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–33°. There are a spread of Ta–O bond distances ranging from 1.92–2.08 Å. In the seventh Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with five TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 16–58°. There are a spread of Ta–O bond distances ranging from 1.93–2.13 Å. In the eighth Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with five TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 16–58°. There are a spread of Ta–O bond distances ranging from 1.93–2.13 Å. In the ninth Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–41°. There are a spread of Ta–O bond distances ranging from 1.94–2.08 Å. There are forty-two inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one La and two Ta atoms. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one La and two Ta atoms. The O–Ta bond length is 1.99 Å. In the third O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. The O–Ta bond length is 1.92 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. The O–Ta bond length is 1.91 Å. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to one La and two equivalent Ta atoms. In the sixth O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the seventh O site, O is bonded in a linear geometry to two equivalent Ta atoms. Both O–Ta bond lengths are 1.98 Å. In the eighth O site, O is bonded in a linear geometry to two equivalent Ta atoms. Both O–Ta bond lengths are 1.94 Å. In the ninth O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ta atoms. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ta atoms. The O–Ta bond length is 2.09 Å. In the twelfth O site, O is bonded in a linear geometry to one La and two equivalent Ta atoms. In the thirteenth O site, O is bonded in a linear geometry to one La and two equivalent Ta atoms. In the fourteenth O site, O is bonded in a linear geometry to one La and two equivalent Ta atoms. In the fifteenth O site, O is bonded in a linear geometry to one La and two equivalent Ta atoms. In the sixteenth O site, O is bonded to two La and two Ta atoms to form a mixture of distorted edge and corner-sharing OLa2Ta2 tetrahedra. In the seventeenth O site, O is bonded to two La and two Ta atoms to form a mixture of distorted edge and corner-sharing OLa2Ta2 tetrahedra. The O–Ta bond length is 2.02 Å. In the eighteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ta atoms. The O–Ta bond length is 2.08 Å. In the nineteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ta atoms. In the twentieth O site, O is bonded in a distorted linear geometry to one La and two equivalent Ta atoms. In the twenty-first O site, O is bonded in a distorted linear geometry to one La and two equivalent Ta atoms. In the twenty-second O site, O is bonded in a distorted linear geometry to one La and two equivalent Ta atoms. In the twenty-third O site, O is bonded in a distorted linear geometry to one La and two equivalent Ta atoms. In the twenty-fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to two La and two Ta atoms. In the twenty-fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to two La and two Ta atoms. In the twenty-sixth O site, O is bonded in a linear geometry to two equivalent Ta atoms. Both O–Ta bond lengths are 1.96 Å. In the twenty-seventh O site, O is bonded in a linear geometry to two equivalent Ta atoms. Both O–Ta bond lengths are 1.95 Å. In the twenty-eighth O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the twenty-ninth O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the thirtieth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ta atoms. The O–Ta bond length is 2.05 Å. In the thirty-first O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ta atoms. In the thirty-second O site, O is bonded in a distorted linear geometry to one La and two equivalent Ta atoms. In the thirty-third O site, O is bonded in a distorted linear geometry to one La and two equivalent Ta atoms. In the thirty-fourth O site, O is bonded in a distorted linear geometry to one La and two equivalent Ta atoms. In the thirty-fifth O site, O is bonded in a distorted linear geometry to one La and two equivalent Ta atoms. In the thirty-sixth O site, O is bonded to two La and two Ta atoms to form corner-sharing OLa2Ta2 tetrahedra. In the thirty-seventh O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the thirty-eighth O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the thirty-ninth O site, O is bonded in a distorted rectangular see-saw-like geometry to two La and two Ta atoms. In the fortieth O site, O is bonded in a distorted rectangular see-saw-like geometry to two La and two Ta atoms. In the forty-first O site, O is bonded in a distorted T-shaped geometry to one La and two equivalent Ta atoms. In the forty-second O site, O is bonded in a distorted linear geometry to one La and two equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Ta24O64 by Materials Project

Li7Ta24O64 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are seven inequivalent Li sites. In the first Li site, Li is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.13–2.61 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.13–2.49 Å. In the third Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.15–2.43 Å. In the fourth Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.13–2.48 Å. In the fifth Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.90–2.33 Å. In the sixth Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.89–2.35 Å. In the seventh Li site, Li is bonded in a 3-coordinate geometry to seven O atoms. There are a spread of Li–O bond distances ranging from 1.99–2.60 Å. There are twelve inequivalent Ta sites. In the first Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 12–39°. There are a spread of Ta–O bond distances ranging from 1.93–2.09 Å. In the second Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 16–38°. There are a spread of Ta–O bond distances ranging from 1.91–2.16 Å. In the third Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 14–38°. There are a spread of Ta–O bond distances ranging from 1.94–2.09 Å. In the fourth Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 16–38°. There are a spread of Ta–O bond distances ranging from 1.92–2.16 Å. In the fifth Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 17–39°. There are a spread of Ta–O bond distances ranging from 1.94–2.06 Å. In the sixth Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 17–38°. There are a spread of Ta–O bond distances ranging from 1.94–2.06 Å. In the seventh Ta site, Ta is bonded to seven O atoms to form TaO7 pentagonal bipyramids that share corners with two equivalent TaO7 pentagonal bipyramids and edges with five TaO6 octahedra. There are a spread of Ta–O bond distances ranging from 1.93–2.14 Å. In the eighth Ta site, Ta is bonded to seven O atoms to form TaO7 pentagonal bipyramids that share corners with two equivalent TaO7 pentagonal bipyramids and edges with five TaO6 octahedra. There are a spread of Ta–O bond distances ranging from 1.93–2.15 Å. In the ninth Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 1–37°. There are a spread of Ta–O bond distances ranging from 1.93–2.13 Å. In the tenth Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–38°. There are a spread of Ta–O bond distances ranging from 1.91–2.10 Å. In the eleventh Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 1–38°. There are a spread of Ta–O bond distances ranging from 1.94–2.10 Å. In the twelfth Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–38°. There are a spread of Ta–O bond distances ranging from 1.92–2.09 Å. There are forty-four inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the second O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ta atoms. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ta atoms. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ta atoms. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ta atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Li and two Ta atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Li and two Ta atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the eleventh O site, O is bonded in a distorted T-shaped geometry to two Li and two equivalent Ta atoms. In the twelfth O site, O is bonded in a T-shaped geometry to one Li and two equivalent Ta atoms. In the thirteenth O site, O is bonded in a T-shaped geometry to one Li and two equivalent Ta atoms. In the fourteenth O site, O is bonded in a T-shaped geometry to one Li and two equivalent Ta atoms. In the fifteenth O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the sixteenth O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the seventeenth O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the eighteenth O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the nineteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ta atoms. In the twentieth O site, O is bonded in a distorted trigonal planar geometry to three Ta atoms. In the twenty-first O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ta atoms. In the twenty-second O site, O is bonded in a distorted trigonal planar geometry to three Ta atoms. In the twenty-third O site, O is bonded to one Li and three Ta atoms to form distorted corner-sharing OLiTa3 tetrahedra. In the twenty-fourth O site, O is bonded to one Li and three Ta atoms to form distorted corner-sharing OLiTa3 tetrahedra. In the twenty-fifth O site, O is bonded in a 4-coordinate geometry to two Li and two equivalent Ta atoms. In the twenty-sixth O site, O is bonded in a distorted T-shaped geometry to one Li and two equivalent Ta atoms. In the twenty-seventh O site, O is bonded in a distorted T-shaped geometry to one Li and two equivalent Ta atoms. In the twenty-eighth O site, O is bonded in a distorted T-shaped geometry to one Li and two equivalent Ta atoms. In the twenty-ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li and two Ta atoms. In the thirtieth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li and two Ta atoms. In the thirty-first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li and two Ta atoms. In the thirty-second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li and two Ta atoms. In the thirty-third O site, O is bonded in a distorted T-shaped geometry to one Li and two equivalent Ta atoms. In the thirty-fourth O site, O is bonded in a distorted T-shaped geometry to one Li and two equivalent Ta atoms. In the thirty-fifth O site, O is bonded in a bent 150 degrees geometry to two equivalent Ta atoms. In the thirty-sixth O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the thirty-seventh O site, O is bonded in a distorted T-shaped geometry to one Li and two equivalent Ta atoms. In the thirty-eighth O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the thirty-ninth O site, O is bonded in a T-shaped geometry to one Li and two equivalent Ta atoms. In the fortieth O site, O is bonded in a distorted T-shaped geometry to one Li and two equivalent Ta atoms. In the forty-first O site, O is bonded in a distorted T-shaped geometry to one Li and two equivalent Ta atoms. In the forty-second O site, O is bonded in a distorted T-shaped geometry to one Li and two equivalent Ta atoms. In the forty-third O site, O is bonded in a distorted linear geometry to one Li and two Ta atoms. In the forty-fourth O site, O is bonded in a distorted linear geometry to two Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta24Al19 by Materials Project

Ta24Al19 is Frank-Kasper $\mu$ Phase-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are twelve inequivalent Ta sites. In the first Ta site, Ta is bonded in a 6-coordinate geometry to nine Ta and five Al atoms. There are a spread of Ta–Ta bond distances ranging from 2.64–3.43 Å. There are a spread of Ta–Al bond distances ranging from 2.80–2.93 Å. In the second Ta site, Ta is bonded in a 10-coordinate geometry to seven Ta and seven Al atoms. There are a spread of Ta–Ta bond distances ranging from 2.79–3.30 Å. There are a spread of Ta–Al bond distances ranging from 2.79–3.07 Å. In the third Ta site, Ta is bonded in a 7-coordinate geometry to nine Ta and five Al atoms. There are a spread of Ta–Ta bond distances ranging from 2.65–3.21 Å. There are a spread of Ta–Al bond distances ranging from 2.80–2.92 Å. In the fourth Ta site, Ta is bonded in a 6-coordinate geometry to nine Ta and five Al atoms. There are a spread of Ta–Ta bond distances ranging from 2.87–3.27 Å. There are a spread of Ta–Al bond distances ranging from 2.84–2.89 Å. In the fifth Ta site, Ta is bonded in a 1-coordinate geometry to three Ta and nine Al atoms. There are a spread of Ta–Ta bond distances ranging from 2.82–3.11 Å. There are a spread of Ta–Al bond distances ranging from 2.70–3.20 Å. In the sixth Ta site, Ta is bonded in a 1-coordinate geometry to five Ta and seven Al atoms. There are one shorter (2.73 Å) and one longer (3.33 Å) Ta–Ta bond lengths. There are a spread of Ta–Al bond distances ranging from 2.65–3.05 Å. In the seventh Ta site, Ta is bonded in a 1-coordinate geometry to four Ta and seven Al atoms. There are a spread of Ta–Ta bond distances ranging from 2.83–3.04 Å. There are a spread of Ta–Al bond distances ranging from 2.68–3.09 Å. In the eighth Ta site, Ta is bonded in a 7-coordinate geometry to six Ta and five Al atoms. There are one shorter (2.67 Å) and one longer (3.12 Å) Ta–Ta bond lengths. There are a spread of Ta–Al bond distances ranging from 2.70–2.86 Å. In the ninth Ta site, Ta is bonded in a 7-coordinate geometry to six Ta and five Al atoms. The Ta–Ta bond length is 3.23 Å. There are a spread of Ta–Al bond distances ranging from 2.72–2.93 Å. In the tenth Ta site, Ta is bonded in a 2-coordinate geometry to nine Ta and five Al atoms. There are one shorter (3.25 Å) and one longer (3.37 Å) Ta–Ta bond lengths. There are a spread of Ta–Al bond distances ranging from 2.73–2.93 Å. In the eleventh Ta site, Ta is bonded in a 1-coordinate geometry to six Ta and nine Al atoms. There are a spread of Ta–Al bond distances ranging from 2.78–3.20 Å. In the twelfth Ta site, Ta is bonded in a 1-coordinate geometry to six Ta and eight Al atoms. There are a spread of Ta–Al bond distances ranging from 2.77–3.14 Å. There are ten inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to eight Ta and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.50–3.00 Å. In the second Al site, Al is bonded to seven Ta and five Al atoms to form AlTa7Al5 cuboctahedra that share corners with eight AlTa12 cuboctahedra, an edgeedge with one AlTa7Al5 cuboctahedra, and faces with eight AlTa7Al5 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.65–2.75 Å. In the third Al site, Al is bonded to eight Ta and four Al atoms to form AlTa8Al4 cuboctahedra that share corners with ten AlTa12 cuboctahedra, edges with two equivalent AlTa7Al5 cuboctahedra, and faces with seven AlTa7Al5 cuboctahedra. There are one shorter (2.64 Å) and two longer (2.66 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 12-coordinate geometry to eight Ta and four Al atoms. There are one shorter (2.75 Å) and one longer (2.85 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded to twelve Ta atoms to form AlTa12 cuboctahedra that share corners with sixteen AlTa9Al3 cuboctahedra and faces with six AlTa7Al5 cuboctahedra. In the sixth Al site, Al is bonded to seven Ta and five Al atoms to form distorted AlTa7Al5 cuboctahedra that share corners with eight AlTa7Al5 cuboctahedra, edges with two AlTa9Al3 cuboctahedra, and faces with seven AlTa12 cuboctahedra. There are one shorter (2.61 Å) and one longer (2.79 Å) Al–Al bond lengths. In the seventh Al site, Al is bonded to nine Ta and three Al atoms to form AlTa9Al3 cuboctahedra that share corners with seven AlTa7Al5 cuboctahedra, edges with three AlTa7Al5 cuboctahedra, and faces with six AlTa12 cuboctahedra. There are one shorter (2.56 Å) and one longer (2.61 Å) Al–Al bond lengths. In the eighth Al site, Al is bonded to seven Ta and five Al atoms to form AlTa7Al5 cuboctahedra that share corners with nine AlTa12 cuboctahedra, edges with two equivalent AlTa8Al4 cuboctahedra, and faces with six AlTa7Al5 cuboctahedra. The Al–Al bond length is 2.60 Å. In the ninth Al site, Al is bonded in a 11-coordinate geometry to eight Ta and three Al atoms. In the tenth Al site, Al is bonded to nine Ta and three Al atoms to form distorted AlTa9Al3 cuboctahedra that share corners with eight AlTa12 cuboctahedra, edges with three AlTa7Al5 cuboctahedra, and faces with seven AlTa12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta12Ga3(TeSe2)8 by Materials Project

Ta12Ga3(TeSe2)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Ta+3.25+ sites. In the first Ta+3.25+ site, Ta+3.25+ is bonded in a 6-coordinate geometry to three Te2- and three Se2- atoms. There are a spread of Ta–Te bond distances ranging from 2.95–2.98 Å. There are one shorter (2.56 Å) and two longer (2.58 Å) Ta–Se bond lengths. In the second Ta+3.25+ site, Ta+3.25+ is bonded in a 6-coordinate geometry to two Te2- and four Se2- atoms. There are one shorter (2.93 Å) and one longer (2.97 Å) Ta–Te bond lengths. There are three shorter (2.57 Å) and one longer (2.87 Å) Ta–Se bond lengths. In the third Ta+3.25+ site, Ta+3.25+ is bonded in a 6-coordinate geometry to three Te2- and three Se2- atoms. There are two shorter (2.95 Å) and one longer (2.97 Å) Ta–Te bond lengths. There are two shorter (2.57 Å) and one longer (2.58 Å) Ta–Se bond lengths. In the fourth Ta+3.25+ site, Ta+3.25+ is bonded in a 6-coordinate geometry to two Te2- and four Se2- atoms. There are one shorter (2.95 Å) and one longer (2.99 Å) Ta–Te bond lengths. There are a spread of Ta–Se bond distances ranging from 2.56–2.89 Å. In the fifth Ta+3.25+ site, Ta+3.25+ is bonded in a 6-coordinate geometry to two Te2- and four Se2- atoms. There are one shorter (2.96 Å) and one longer (2.98 Å) Ta–Te bond lengths. There are three shorter (2.57 Å) and one longer (2.87 Å) Ta–Se bond lengths. In the sixth Ta+3.25+ site, Ta+3.25+ is bonded in a 6-coordinate geometry to two Te2- and four Se2- atoms. There are one shorter (2.96 Å) and one longer (2.99 Å) Ta–Te bond lengths. There are a spread of Ta–Se bond distances ranging from 2.56–2.89 Å. In the seventh Ta+3.25+ site, Ta+3.25+ is bonded in a 6-coordinate geometry to one Te2- and five Se2- atoms. The Ta–Te bond length is 2.99 Å. There are a spread of Ta–Se bond distances ranging from 2.55–2.87 Å. In the eighth Ta+3.25+ site, Ta+3.25+ is bonded in a 6-coordinate geometry to two Te2- and four Se2- atoms. There are one shorter (2.96 Å) and one longer (3.00 Å) Ta–Te bond lengths. There are three shorter (2.56 Å) and one longer (2.90 Å) Ta–Se bond lengths. In the ninth Ta+3.25+ site, Ta+3.25+ is bonded in a 6-coordinate geometry to two Te2- and four Se2- atoms. There are one shorter (2.95 Å) and one longer (3.00 Å) Ta–Te bond lengths. There are a spread of Ta–Se bond distances ranging from 2.55–2.88 Å. In the tenth Ta+3.25+ site, Ta+3.25+ is bonded in a 6-coordinate geometry to two Te2- and four Se2- atoms. There are one shorter (2.94 Å) and one longer (2.97 Å) Ta–Te bond lengths. There are a spread of Ta–Se bond distances ranging from 2.54–2.84 Å. In the eleventh Ta+3.25+ site, Ta+3.25+ is bonded to one Te2- and five Se2- atoms to form distorted TaTeSe5 octahedra that share corners with three GaTe2Se2 tetrahedra. The Ta–Te bond length is 2.94 Å. There are a spread of Ta–Se bond distances ranging from 2.54–2.85 Å. In the twelfth Ta+3.25+ site, Ta+3.25+ is bonded in a 6-coordinate geometry to two Te2- and four Se2- atoms. There are one shorter (2.94 Å) and one longer (2.95 Å) Ta–Te bond lengths. There are a spread of Ta–Se bond distances ranging from 2.54–2.83 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to three Te2- and one Se2- atom. All Ga–Te bond lengths are 2.62 Å. The Ga–Se bond length is 2.46 Å. In the second Ga3+ site, Ga3+ is bonded to two Te2- and two Se2- atoms to form GaTe2Se2 tetrahedra that share corners with two equivalent TaTeSe5 octahedra. The corner-sharing octahedral tilt angles are 66°. There are one shorter (2.64 Å) and one longer (2.65 Å) Ga–Te bond lengths. There are one shorter (2.49 Å) and one longer (2.50 Å) Ga–Se bond lengths. In the third Ga3+ site, Ga3+ is bonded to three Te2- and one Se2- atom to form GaTe3Se tetrahedra that share a cornercorner with one TaTeSe5 octahedra. The corner-sharing octahedral tilt angles are 64°. All Ga–Te bond lengths are 2.62 Å. The Ga–Se bond length is 2.46 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three Ta+3.25+ and one Ga3+ atom to form distorted TeTa3Ga tetrahedra that share a cornercorner with one SeTa3Ga tetrahedra, corners with two TeTa3Ga tetrahedra, an edgeedge with one SeTa3Ga tetrahedra, and edges with two TeTa3Ga tetrahedra. In the second Te2- site, Te2- is bonded to three Ta+3.25+ and one Ga3+ atom to form distorted TeTa3Ga tetrahedra that share a cornercorner with one SeTa3Ga tetrahedra, corners with two TeTa3Ga tetrahedra, an edgeedge with one SeTa3Ga tetrahedra, and edges with two TeTa3Ga tetrahedra. In the third Te2- site, Te2- is bonded to three Ta+3.25+ and one Ga3+ atom to form distorted TeTa3Ga tetrahedra that share a cornercorner with one SeTa3Ga tetrahedra, corners with two TeTa3Ga tetrahedra, an edgeedge with one TeTa3Ga tetrahedra, and edges with two SeTa3Ga tetrahedra. In the fourth Te2- site, Te2- is bonded to three Ta+3.25+ and one Ga3+ atom to form distorted TeTa3Ga tetrahedra that share a cornercorner with one SeTa3Ga tetrahedra, corners with two TeTa3Ga tetrahedra, an edgeedge with one SeTa3Ga tetrahedra, and edges with two TeTa3Ga tetrahedra. In the fifth Te2- site, Te2- is bonded to three Ta+3.25+ and one Ga3+ atom to form distorted TeTa3Ga tetrahedra that share a cornercorner with one TeTa3Ga tetrahedra, corners with two SeTa3Ga tetrahedra, an edgeedge with one SeTa3Ga tetrahedra, and edges with two TeTa3Ga tetrahedra. In the sixth Te2- site, Te2- is bonded to three Ta+3.25+ and one Ga3+ atom to form distorted TeTa3Ga tetrahedra that share a cornercorner with one TeTa3Ga tetrahedra, corners with two SeTa3Ga tetrahedra, an edgeedge with one TeTa3Ga tetrahedra, and edges with two SeTa3Ga tetrahedra. In the seventh Te2- site, Te2- is bonded to three Ta+3.25+ and one Ga3+ atom to form distorted TeTa3Ga tetrahedra that share a cornercorner with one SeTa3Ga tetrahedra, corners with two TeTa3Ga tetrahedra, an edgeedge with one SeTa3Ga tetrahedra, and edges with two TeTa3Ga tetrahedra. In the eighth Te2- site, Te2- is bonded to three Ta+3.25+ and one Ga3+ atom to form distorted TeTa3Ga tetrahedra that share a cornercorner with one SeTa3Ga tetrahedra, corners with two TeTa3Ga tetrahedra, an edgeedge with one SeTa3Ga tetrahedra, and edges with two TeTa3Ga tetrahedra. There are sixteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+3.25+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+3.25+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+3.25+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+3.25+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+3.25+ atoms. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+3.25+ atoms. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+3.25+ atoms. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+3.25+ atoms. In the ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+3.25+ atoms. In the tenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+3.25+ atoms. In the eleventh Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+3.25+ atoms. In the twelfth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+3.25+ atoms. In the thirteenth Se2- site, Se2- is bonded to three Ta+3.25+ and one Ga3+ atom to form distorted SeTa3Ga tetrahedra that share a cornercorner with one SeTa3Ga tetrahedra, corners with two TeTa3Ga tetrahedra, an edgeedge with one SeTa3Ga tetrahedra, and edges with two TeTa3Ga tetrahedra. In the fourteenth Se2- site, Se2- is bonded to three Ta+3.25+ and one Ga3+ atom to form distorted SeTa3Ga tetrahedra that share corners with three TeTa3Ga tetrahedra and edges with three TeTa3Ga tetrahedra. In the fifteenth Se2- site, Se2- is bonded to three Ta+3.25+ and one Ga3+ atom to form distorted SeTa3Ga tetrahedra that share corners with three TeTa3Ga tetrahedra and edges with three TeTa3Ga tetrahedra. In the sixteenth Se2- site, Se2- is bonded to three Ta+3.25+ and one Ga3+ atom to form distorted SeTa3Ga tetrahedra that share a cornercorner with one SeTa3Ga tetrahedra, corners with two TeTa3Ga tetrahedra, an edgeedge with one SeTa3Ga tetrahedra, and edges with two TeTa3Ga tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ta12O31 by Materials Project

Li3Ta12O31 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.83 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.59 Å. In the third Li1+ site, Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.17–2.68 Å. There are twelve inequivalent Ta+4.92+ sites. In the first Ta+4.92+ site, Ta+4.92+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–38°. There are a spread of Ta–O bond distances ranging from 1.95–2.09 Å. In the second Ta+4.92+ site, Ta+4.92+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with five TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 6–38°. There are a spread of Ta–O bond distances ranging from 1.94–2.14 Å. In the third Ta+4.92+ site, Ta+4.92+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–37°. There are a spread of Ta–O bond distances ranging from 1.93–2.12 Å. In the fourth Ta+4.92+ site, Ta+4.92+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ta–O bond distances ranging from 1.91–2.01 Å. In the fifth Ta+4.92+ site, Ta+4.92+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–37°. There are a spread of Ta–O bond distances ranging from 1.92–2.05 Å. In the sixth Ta+4.92+ site, Ta+4.92+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with five TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 11–38°. There are a spread of Ta–O bond distances ranging from 1.92–2.09 Å. In the seventh Ta+4.92+ site, Ta+4.92+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–38°. There are a spread of Ta–O bond distances ranging from 1.89–2.12 Å. In the eighth Ta+4.92+ site, Ta+4.92+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–38°. There are a spread of Ta–O bond distances ranging from 1.89–2.12 Å. In the ninth Ta+4.92+ site, Ta+4.92+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with five TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 10–37°. There are a spread of Ta–O bond distances ranging from 1.96–2.06 Å. In the tenth Ta+4.92+ site, Ta+4.92+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with five TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 8–38°. There are a spread of Ta–O bond distances ranging from 1.91–2.21 Å. In the eleventh Ta+4.92+ site, Ta+4.92+ is bonded to seven O2- atoms to form TaO7 pentagonal bipyramids that share corners with two equivalent TaO7 pentagonal bipyramids and edges with five TaO6 octahedra. There are a spread of Ta–O bond distances ranging from 1.95–2.18 Å. In the twelfth Ta+4.92+ site, Ta+4.92+ is bonded to seven O2- atoms to form TaO7 pentagonal bipyramids that share corners with two equivalent TaO7 pentagonal bipyramids and edges with four TaO6 octahedra. There are a spread of Ta–O bond distances ranging from 1.95–2.18 Å. There are thirty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ta+4.92+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ta+4.92+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta+4.92+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta+4.92+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta+4.92+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta+4.92+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Ta+4.92+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Ta+4.92+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Ta+4.92+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta+4.92+ atoms. In the eleventh O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two equivalent Ta+4.92+ atoms. In the twelfth O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two equivalent Ta+4.92+ atoms. In the thirteenth O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two equivalent Ta+4.92+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two equivalent Ta+4.92+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta+4.92+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta+4.92+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta+4.92+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta+4.92+ atoms. In the nineteenth O2- site, O2- is bonded in a linear geometry to two equivalent Li1+ and two Ta+4.92+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+ and two Ta+4.92+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two Ta+4.92+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two Ta+4.92+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two Ta+4.92+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta+4.92+ atoms. In the twenty-fifth O2- site, O2- is bonded in a linear geometry to two equivalent Ta+4.92+ atoms. In the twenty-sixth O2- site, O2- is bonded in a linear geometry to two equivalent Ta+4.92+ atoms. In the twenty-seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two equivalent Ta+4.92+ atoms. In the twenty-eighth O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two equivalent Ta+4.92+ atoms. In the twenty-ninth O2- site, O2- is bonded in a linear geometry to two equivalent Ta+4.92+ atoms. In the thirtieth O2- site, O2- is bonded in a linear geometry to two equivalent Ta+4.92+ atoms. In the thirty-first O2- site, O2- is bonded in a linear geometry to two equivalent Ta+4.92+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta14(CuS8)3 by Materials Project

Ta14(CuS8)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Ta+3.21+ sites. In the first Ta+3.21+ site, Ta+3.21+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with two TaS6 octahedra, a cornercorner with one CuS4 trigonal pyramid, and edges with six TaS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of Ta–S bond distances ranging from 2.45–2.51 Å. In the second Ta+3.21+ site, Ta+3.21+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with three TaS6 octahedra, a cornercorner with one CuS4 trigonal pyramid, and edges with six TaS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ta–S bond distances ranging from 2.47–2.51 Å. In the third Ta+3.21+ site, Ta+3.21+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with two TaS6 octahedra, a cornercorner with one CuS4 trigonal pyramid, and edges with six TaS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of Ta–S bond distances ranging from 2.46–2.51 Å. In the fourth Ta+3.21+ site, Ta+3.21+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TaS6 octahedra. There are a spread of Ta–S bond distances ranging from 2.45–2.58 Å. In the fifth Ta+3.21+ site, Ta+3.21+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share a cornercorner with one TaS6 octahedra, a cornercorner with one CuS4 trigonal pyramid, edges with six TaS6 pentagonal pyramids, and a faceface with one TaS6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ta–S bond distances ranging from 2.45–2.53 Å. In the sixth Ta+3.21+ site, Ta+3.21+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with three TaS6 octahedra, edges with six TaS6 pentagonal pyramids, and a faceface with one CuS4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of Ta–S bond distances ranging from 2.46–2.56 Å. In the seventh Ta+3.21+ site, Ta+3.21+ 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 52°. There are a spread of Ta–S bond distances ranging from 2.45–2.53 Å. In the eighth Ta+3.21+ site, Ta+3.21+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share a cornercorner with one TaS6 octahedra, corners with two equivalent CuS4 trigonal pyramids, edges with six TaS6 pentagonal pyramids, and a faceface with one TaS6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ta–S bond distances ranging from 2.46–2.52 Å. In the ninth Ta+3.21+ site, Ta+3.21+ 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 40–43°. There are a spread of Ta–S bond distances ranging from 2.46–2.56 Å. In the tenth Ta+3.21+ site, Ta+3.21+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share a cornercorner with one TaS6 octahedra, a cornercorner with one CuS4 trigonal pyramid, edges with six TaS6 pentagonal pyramids, and a faceface with one TaS6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ta–S bond distances ranging from 2.45–2.52 Å. In the eleventh Ta+3.21+ site, Ta+3.21+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TaS6 octahedra. There are a spread of Ta–S bond distances ranging from 2.44–2.59 Å. In the twelfth Ta+3.21+ site, Ta+3.21+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Ta–S bond distances ranging from 2.45–2.55 Å. In the thirteenth Ta+3.21+ site, Ta+3.21+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with three TaS6 octahedra, a cornercorner with one CuS4 trigonal pyramid, and edges with six TaS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ta–S bond distances ranging from 2.47–2.52 Å. In the fourteenth Ta+3.21+ site, Ta+3.21+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with two TaS6 octahedra, a cornercorner with one CuS4 trigonal pyramid, and edges with six TaS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of Ta–S bond distances ranging from 2.46–2.51 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with nine TaS6 pentagonal pyramids and a faceface with one TaS6 pentagonal pyramid. There are a spread of Cu–S bond distances ranging from 2.23–2.34 Å. In the second Cu1+ site, Cu1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.22–2.34 Å. In the third Cu1+ site, Cu1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.22–2.33 Å. There are twenty-four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Ta+3.21+ and two Cu1+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.21+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta+3.21+ and one Cu1+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta+3.21+ and one Cu1+ atom. In the fifth S2- site, S2- is bonded to four Ta+3.21+ atoms to form a mixture of distorted corner and edge-sharing STa4 trigonal pyramids. In the sixth S2- site, S2- is bonded to four Ta+3.21+ atoms to form a mixture of distorted corner and edge-sharing STa4 trigonal pyramids. In the seventh S2- site, S2- is bonded to four Ta+3.21+ atoms to form distorted corner-sharing STa4 trigonal pyramids. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.21+ atoms. In the ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ta+3.21+ and one Cu1+ atom. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta+3.21+ and one Cu1+ atom. In the eleventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Ta+3.21+ atoms. In the twelfth S2- site, S2- is bonded in a distorted pentagonal planar geometry to five Ta+3.21+ atoms. In the thirteenth S2- site, S2- is bonded in a distorted pentagonal planar geometry to five Ta+3.21+ atoms. In the fourteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ta+3.21+ atoms. In the fifteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta+3.21+ and one Cu1+ atom. In the sixteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ta+3.21+ and one Cu1+ atom. In the seventeenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta+3.21+ and one Cu1+ atom. In the eighteenth S2- site, S2- is bonded to four Ta+3.21+ atoms to form distorted corner-sharing STa4 trigonal pyramids. In the nineteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Ta+3.21+ atoms. In the twentieth S2- site, S2- is bonded to four Ta+3.21+ atoms to form distorted corner-sharing STa4 trigonal pyramids. In the twenty-first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ta+3.21+ and one Cu1+ atom. In the twenty-second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta+3.21+ and one Cu1+ atom. In the twenty-third S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.21+ atoms. In the twenty-fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta+3.21+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr24Ta8O43 by Materials Project

Sr24Ta8O43 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.87 Å. In the second Sr2+ site, Sr2+ is bonded to five O2- atoms to form SrO5 square pyramids that share corners with three equivalent TaO6 octahedra and corners with two equivalent TaO5 square pyramids. The corner-sharing octahedra tilt angles range from 26–37°. There are a spread of Sr–O bond distances ranging from 2.33–2.59 Å. In the third Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.63 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.91 Å. In the fifth Sr2+ site, Sr2+ is bonded to five O2- atoms to form distorted SrO5 square pyramids that share corners with three equivalent TaO6 octahedra and corners with two equivalent TaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 19–33°. There are a spread of Sr–O bond distances ranging from 2.36–2.73 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.96 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–3.03 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.03 Å. In the ninth Sr2+ site, Sr2+ is bonded to five O2- atoms to form distorted SrO5 square pyramids that share corners with five TaO5 trigonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.45–2.75 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.17 Å. In the eleventh Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share corners with three equivalent TaO6 octahedra and corners with three equivalent TaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 15–19°. There are a spread of Sr–O bond distances ranging from 2.38–2.81 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–3.14 Å. In the thirteenth Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share corners with three equivalent TaO6 octahedra, a cornercorner with one SrO6 pentagonal pyramid, and corners with three equivalent TaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 8–17°. There are a spread of Sr–O bond distances ranging from 2.36–2.71 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.96 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.74 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.18 Å. In the seventeenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.81 Å. In the eighteenth Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share corners with three equivalent TaO6 octahedra, a cornercorner with one SrO6 pentagonal pyramid, and corners with three equivalent TaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Sr–O bond distances ranging from 2.39–2.75 Å. In the nineteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.85 Å. In the twentieth Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share corners with three equivalent TaO6 octahedra, a cornercorner with one SrO7 pentagonal bipyramid, a cornercorner with one SrO6 pentagonal pyramid, corners with three equivalent TaO5 trigonal bipyramids, an edgeedge with one SrO7 pentagonal bipyramid, and a faceface with one SrO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Sr–O bond distances ranging from 2.34–2.74 Å. In the twenty-first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.96 Å. In the twenty-second Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share a cornercorner with one SrO6 pentagonal pyramid, edges with two SrO6 pentagonal pyramids, edges with two equivalent TaO5 trigonal bipyramids, a faceface with one TaO6 octahedra, and a faceface with one SrO6 pentagonal pyramid. There are a spread of Sr–O bond distances ranging from 2.50–2.71 Å. In the twenty-third Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share a cornercorner with one SrO6 pentagonal pyramid, corners with three equivalent TaO5 square pyramids, corners with three equivalent TaO5 trigonal bipyramids, and an edgeedge with one SrO7 pentagonal bipyramid. There are a spread of Sr–O bond distances ranging from 2.39–2.69 Å. In the twenty-fourth Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.70 Å. There are eight inequivalent Ta+4.75+ sites. In the first Ta+4.75+ site, Ta+4.75+ is bonded to five O2- atoms to form TaO5 square pyramids that share corners with three equivalent SrO6 pentagonal pyramids and corners with two equivalent SrO5 square pyramids. There are a spread of Ta–O bond distances ranging from 1.91–2.08 Å. In the second Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six SrO5 square pyramids. There are a spread of Ta–O bond distances ranging from 1.99–2.05 Å. In the third Ta+4.75+ site, Ta+4.75+ is bonded to five O2- atoms to form TaO5 trigonal bipyramids that share corners with five SrO5 square pyramids. There are a spread of Ta–O bond distances ranging from 1.90–2.01 Å. In the fourth Ta+4.75+ site, Ta+4.75+ is bonded to five O2- atoms to form TaO5 trigonal bipyramids that share corners with three equivalent SrO6 pentagonal pyramids and corners with two equivalent SrO5 square pyramids. There are a spread of Ta–O bond distances ranging from 1.89–2.02 Å. In the fifth Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six SrO6 pentagonal pyramids. There are a spread of Ta–O bond distances ranging from 1.98–2.08 Å. In the sixth Ta+4.75+ site, Ta+4.75+ is bonded to five O2- atoms to form TaO5 trigonal bipyramids that share corners with six SrO6 pentagonal pyramids. There are a spread of Ta–O bond distances ranging from 1.89–2.01 Å. In the seventh Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six SrO6 pentagonal pyramids and a faceface with one SrO7 pentagonal bipyramid. There are a spread of Ta–O bond distances ranging from 1.95–2.08 Å. In the eighth Ta+4.75+ site, Ta+4.75+ is bonded to five O2- atoms to form TaO5 trigonal bipyramids that share corners with six SrO6 pentagonal pyramids and edges with two equivalent SrO7 pentagonal bipyramids. There are a spread of Ta–O bond distances ranging from 1.89–2.01 Å. There are forty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Ta+4.75+ atom. In the ninth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Sr2+ and one Ta+4.75+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the fourteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the eighteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the twentieth O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Ta+4.75+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the twenty-third O2- site, O2- is bonded in a distorted see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the twenty-fifth O2- site, O2- is bonded to four Sr2+ and one Ta+4.75+ atom to form a mixture of distorted face, edge, and corner-sharing OSr4Ta square pyramids. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the thirtieth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the thirty-first O2- site, O2- is bonded to four Sr2+ and one Ta+4.75+ atom to form a mixture of distorted edge and corner-sharing OSr4Ta square pyramids. In the thirty-second O2- site, O2- is bonded to four Sr2+ and one Ta+4.75+ atom to form a mixture of distorted face, edge, and corner-sharing OSr4Ta square pyramids. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to five Sr2+ and one Ta+4.75+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the thirty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta22O21 by Materials Project

Ta9O8Ta3O2(TaO)8Ta2O3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Ta2O3 ribbon oriented in the (0, 1, 0) direction; eight TaO ribbons oriented in the (0, 1, 0) direction; one Ta3O2 sheet oriented in the (0, 0, 1) direction; and one Ta9O8 sheet oriented in the (0, 0, 1) direction. In the Ta2O3 ribbon, there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a T-shaped geometry to three O atoms. There is one shorter (1.90 Å) and two longer (1.94 Å) Ta–O bond length. In the second Ta site, Ta is bonded in a T-shaped geometry to three O atoms. There are a spread of Ta–O bond distances ranging from 1.91–1.95 Å. There are three inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the second O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the third O site, O is bonded in a linear geometry to two Ta atoms. In each TaO ribbon, Ta is bonded in a linear geometry to two equivalent O atoms. Both Ta–O bond lengths are 1.93 Å. O is bonded in a linear geometry to two equivalent Ta atoms. In the Ta3O2 sheet, there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a single-bond geometry to one O atom. The Ta–O bond length is 1.95 Å. In the second Ta site, Ta is bonded in a 3-coordinate geometry to three O atoms. There are one shorter (1.87 Å) and two longer (2.25 Å) Ta–O bond lengths. In the third Ta site, Ta is bonded in a bent 150 degrees geometry to two equivalent O atoms. There is one shorter (1.94 Å) and one longer (1.99 Å) Ta–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a linear geometry to two Ta atoms. In the second O site, O is bonded in a rectangular see-saw-like geometry to four Ta atoms. In the Ta9O8 sheet, there are nine inequivalent Ta sites. In the first Ta site, Ta is bonded in a distorted T-shaped geometry to three O atoms. There are a spread of Ta–O bond distances ranging from 2.08–2.14 Å. In the second Ta site, Ta is bonded in a single-bond geometry to one O atom. The Ta–O bond length is 1.99 Å. In the third Ta site, Ta is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Ta–O bond distances ranging from 2.04–2.34 Å. In the fourth Ta site, Ta is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ta–O bond distances ranging from 2.07–2.40 Å. In the fifth Ta site, Ta is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Ta–O bond distances ranging from 2.06–2.28 Å. In the sixth Ta site, Ta is bonded in a 4-coordinate geometry to four equivalent O atoms. There are a spread of Ta–O bond distances ranging from 2.24–2.69 Å. In the seventh Ta site, Ta is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Ta–O bond distances ranging from 2.09–2.79 Å. In the eighth Ta site, Ta is bonded in a bent 150 degrees geometry to two equivalent O atoms. There are one shorter (1.96 Å) and one longer (2.05 Å) Ta–O bond lengths. In the ninth Ta site, Ta is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Ta–O bond distances ranging from 2.11–2.23 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to four Ta atoms. In the second O site, O is bonded in a 2-coordinate geometry to three Ta atoms. In the third O site, O is bonded in a rectangular see-saw-like geometry to four Ta atoms. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to four Ta atoms. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to four Ta atoms. In the sixth O site, O is bonded in a distorted T-shaped geometry to three Ta atoms. In the seventh O site, O is bonded in a 4-coordinate geometry to six Ta atoms. In the eighth O site, O is bonded in a 6-coordinate geometry to six Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaVCo by Materials Project

TaVCo is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are eight inequivalent Ta sites. In the first Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, five V, and seven Co atoms. There are a spread of Ta–Ta bond distances ranging from 2.94–3.01 Å. There are a spread of Ta–V bond distances ranging from 2.88–2.93 Å. There are three shorter (2.78 Å) and four longer (2.89 Å) Ta–Co bond lengths. In the second Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, seven V, and five Co atoms. There are two shorter (3.01 Å) and one longer (3.12 Å) Ta–Ta bond lengths. There are a spread of Ta–V bond distances ranging from 2.86–2.93 Å. There are a spread of Ta–Co bond distances ranging from 2.83–2.87 Å. In the third Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, seven V, and five Co atoms. There are one shorter (2.94 Å) and two longer (3.01 Å) Ta–Ta bond lengths. There are a spread of Ta–V bond distances ranging from 2.86–2.93 Å. There are a spread of Ta–Co bond distances ranging from 2.83–2.87 Å. In the fourth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, five V, and seven Co atoms. Both Ta–Ta bond lengths are 3.01 Å. There are a spread of Ta–V bond distances ranging from 2.88–2.93 Å. There are three shorter (2.78 Å) and four longer (2.89 Å) Ta–Co bond lengths. In the fifth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, five V, and seven Co atoms. There are one shorter (2.94 Å) and one longer (2.96 Å) Ta–Ta bond lengths. There are a spread of Ta–V bond distances ranging from 2.88–2.93 Å. There are three shorter (2.78 Å) and four longer (2.89 Å) Ta–Co bond lengths. In the sixth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, seven V, and five Co atoms. The Ta–Ta bond length is 3.12 Å. There are a spread of Ta–V bond distances ranging from 2.86–2.93 Å. There are a spread of Ta–Co bond distances ranging from 2.83–2.87 Å. In the seventh Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, seven V, and five Co atoms. The Ta–Ta bond length is 2.94 Å. There are a spread of Ta–V bond distances ranging from 2.86–2.93 Å. There are a spread of Ta–Co bond distances ranging from 2.83–2.87 Å. In the eighth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, five V, and seven Co atoms. There are a spread of Ta–V bond distances ranging from 2.88–2.93 Å. There are three shorter (2.78 Å) and four longer (2.89 Å) Ta–Co bond lengths. There are three inequivalent V sites. In the first V site, V is bonded to six Ta and six Co atoms to form distorted VTa6Co6 cuboctahedra that share corners with four equivalent CoTa6V4Co2 cuboctahedra, corners with fourteen VTa6Co6 cuboctahedra, edges with six VTa6Co6 cuboctahedra, faces with four equivalent VTa6V4Co2 cuboctahedra, and faces with fourteen CoTa6V4Co2 cuboctahedra. There are a spread of V–Co bond distances ranging from 2.36–2.47 Å. In the second V site, V is bonded to six Ta, four V, and two equivalent Co atoms to form distorted VTa6V4Co2 cuboctahedra that share corners with eight VTa6Co6 cuboctahedra, corners with ten CoTa6V4Co2 cuboctahedra, edges with two equivalent VTa6V4Co2 cuboctahedra, edges with four equivalent CoTa6V2Co4 cuboctahedra, faces with eight CoTa6V4Co2 cuboctahedra, and faces with ten VTa6Co6 cuboctahedra. There are a spread of V–V bond distances ranging from 2.35–2.51 Å. Both V–Co bond lengths are 2.54 Å. In the third V site, V is bonded to six Ta, four equivalent V, and two equivalent Co atoms to form distorted VTa6V4Co2 cuboctahedra that share corners with six VTa6Co6 cuboctahedra, corners with twelve CoTa6V4Co2 cuboctahedra, edges with six VTa6Co6 cuboctahedra, faces with eight equivalent VTa6V4Co2 cuboctahedra, and faces with ten CoTa6V4Co2 cuboctahedra. Both V–Co bond lengths are 2.52 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six Ta, four V, and two equivalent Co atoms to form CoTa6V4Co2 cuboctahedra that share corners with four equivalent CoTa6V2Co4 cuboctahedra, corners with eight VTa6Co6 cuboctahedra, edges with six equivalent CoTa6V4Co2 cuboctahedra, faces with eight CoTa6V4Co2 cuboctahedra, and faces with twelve VTa6Co6 cuboctahedra. Both Co–Co bond lengths are 2.44 Å. In the second Co site, Co is bonded to six Ta, two equivalent V, and four Co atoms to form distorted CoTa6V2Co4 cuboctahedra that share corners with eight CoTa6V4Co2 cuboctahedra, corners with ten VTa6V4Co2 cuboctahedra, edges with two equivalent CoTa6V2Co4 cuboctahedra, edges with four equivalent VTa6V4Co2 cuboctahedra, faces with eight VTa6Co6 cuboctahedra, and faces with ten CoTa6V4Co2 cuboctahedra. There are one shorter (2.45 Å) and one longer (2.51 Å) Co–Co bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta11Al4 by Materials Project

Ta11Al4 is beta Uranium-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are nine inequivalent Ta sites. In the first Ta site, Ta is bonded in a 6-coordinate geometry to ten Ta and four Al atoms. There are a spread of Ta–Ta bond distances ranging from 2.61–3.30 Å. There are a spread of Ta–Al bond distances ranging from 2.89–2.93 Å. In the second Ta site, Ta is bonded in a 6-coordinate geometry to ten Ta and four Al atoms. There are a spread of Ta–Ta bond distances ranging from 2.57–3.37 Å. There are a spread of Ta–Al bond distances ranging from 2.89–2.94 Å. In the third Ta site, Ta is bonded in a 9-coordinate geometry to nine Ta and six Al atoms. There are two shorter (2.78 Å) and one longer (2.92 Å) Ta–Ta bond lengths. There are a spread of Ta–Al bond distances ranging from 2.99–3.09 Å. In the fourth Ta site, Ta is bonded in a 7-coordinate geometry to eleven Ta and four Al atoms. There are a spread of Ta–Ta bond distances ranging from 2.77–3.06 Å. There are two shorter (2.99 Å) and two longer (3.10 Å) Ta–Al bond lengths. In the fifth Ta site, Ta is bonded in a 6-coordinate geometry to twelve Ta and two equivalent Al atoms. There are a spread of Ta–Ta bond distances ranging from 2.73–3.24 Å. Both Ta–Al bond lengths are 2.85 Å. In the sixth Ta site, Ta is bonded in a 6-coordinate geometry to six Ta and four Al atoms. The Ta–Ta bond length is 2.64 Å. There are a spread of Ta–Al bond distances ranging from 2.80–2.85 Å. In the seventh Ta site, Ta is bonded in a 6-coordinate geometry to six Ta and four Al atoms. The Ta–Ta bond length is 2.68 Å. There are a spread of Ta–Al bond distances ranging from 2.80–2.84 Å. In the eighth Ta site, Ta is bonded in a 6-coordinate geometry to twelve Ta and two equivalent Al atoms. There are one shorter (2.69 Å) and two longer (2.86 Å) Ta–Ta bond lengths. There are one shorter (2.84 Å) and one longer (2.86 Å) Ta–Al bond lengths. In the ninth Ta site, Ta is bonded to ten Ta and two Al atoms to form distorted TaTa10Al2 cuboctahedra that share a cornercorner with one TaTa10Al2 cuboctahedra, corners with ten AlTa10Al2 cuboctahedra, edges with three equivalent TaTa10Al2 cuboctahedra, and faces with seven AlTa11Al cuboctahedra. There are one shorter (2.67 Å) and one longer (2.76 Å) Ta–Al bond lengths. There are five inequivalent Al sites. In the first Al site, Al is bonded to ten Ta and two Al atoms to form AlTa10Al2 cuboctahedra that share corners with four equivalent TaTa10Al2 cuboctahedra, corners with seven AlTa10Al2 cuboctahedra, edges with three equivalent AlTa10Al2 cuboctahedra, and faces with seven AlTa11Al cuboctahedra. There are one shorter (2.71 Å) and one longer (2.79 Å) Al–Al bond lengths. In the second Al site, Al is bonded to eleven Ta and one Al atom to form AlTa11Al cuboctahedra that share corners with two equivalent TaTa10Al2 cuboctahedra, corners with nine AlTa11Al cuboctahedra, edges with three equivalent AlTa11Al cuboctahedra, faces with two equivalent TaTa10Al2 cuboctahedra, and faces with five AlTa10Al2 cuboctahedra. The Al–Al bond length is 2.75 Å. In the third Al site, Al is bonded to ten Ta and two Al atoms to form AlTa10Al2 cuboctahedra that share corners with eleven AlTa10Al2 cuboctahedra, edges with three equivalent AlTa10Al2 cuboctahedra, faces with three AlTa10Al2 cuboctahedra, and faces with four equivalent TaTa10Al2 cuboctahedra. The Al–Al bond length is 2.71 Å. In the fourth Al site, Al is bonded to ten Ta and two equivalent Al atoms to form AlTa10Al2 cuboctahedra that share corners with four equivalent TaTa10Al2 cuboctahedra, corners with twelve AlTa10Al2 cuboctahedra, edges with two equivalent AlTa10Al2 cuboctahedra, faces with two equivalent TaTa10Al2 cuboctahedra, and faces with two equivalent AlTa11Al cuboctahedra. In the fifth Al site, Al is bonded to eight Ta and four Al atoms to form AlTa8Al4 cuboctahedra that share corners with four equivalent TaTa10Al2 cuboctahedra, corners with twelve AlTa10Al2 cuboctahedra, edges with two equivalent AlTa8Al4 cuboctahedra, and faces with four AlTa10Al2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr20Ta8O39 by Materials Project

Sr20Ta8O39 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, a faceface with one SrO6 octahedra, and faces with seven TaO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–3.19 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.82 Å. In the third Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share a cornercorner with one SrO6 octahedra, corners with three equivalent TaO6 octahedra, corners with three equivalent TaO5 trigonal bipyramids, and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–29°. There are a spread of Sr–O bond distances ranging from 2.38–2.68 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.73 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, a faceface with one SrO6 octahedra, and faces with seven TaO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.66–3.19 Å. In the sixth Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 octahedra that share a cornercorner with one SrO6 octahedra, corners with three equivalent TaO6 octahedra, and corners with three equivalent TaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Sr–O bond distances ranging from 2.40–2.65 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.90 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.88 Å. In the ninth Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 pentagonal pyramids that share a cornercorner with one SrO7 hexagonal pyramid, corners with three equivalent TaO6 octahedra, a cornercorner with one SrO6 pentagonal pyramid, corners with three equivalent TaO5 trigonal bipyramids, edges with two SrO7 hexagonal pyramids, and a faceface with one SrO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 20–28°. There are a spread of Sr–O bond distances ranging from 2.42–2.68 Å. In the tenth Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 hexagonal pyramids that share corners with three equivalent SrO7 hexagonal pyramids, a cornercorner with one SrO6 pentagonal pyramid, edges with two SrO6 pentagonal pyramids, edges with two equivalent TaO5 trigonal bipyramids, a faceface with one TaO6 octahedra, and a faceface with one SrO6 pentagonal pyramid. There are a spread of Sr–O bond distances ranging from 2.51–2.85 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.89 Å. In the twelfth Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 pentagonal pyramids that share a cornercorner with one SrO7 hexagonal pyramid, corners with three equivalent TaO6 octahedra, a cornercorner with one SrO6 pentagonal pyramid, corners with three equivalent TaO5 trigonal bipyramids, edges with two SrO7 hexagonal pyramids, and a faceface with one SrO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 14–26°. There are a spread of Sr–O bond distances ranging from 2.41–2.66 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.82 Å. In the fourteenth Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 hexagonal pyramids that share corners with three equivalent SrO7 hexagonal pyramids, a cornercorner with one SrO6 pentagonal pyramid, edges with two SrO6 pentagonal pyramids, edges with two equivalent TaO5 trigonal bipyramids, a faceface with one TaO6 octahedra, and a faceface with one SrO6 pentagonal pyramid. There are a spread of Sr–O bond distances ranging from 2.50–2.76 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.89 Å. In the sixteenth Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 octahedra that share a cornercorner with one SrO6 octahedra, corners with three equivalent TaO6 octahedra, and corners with three equivalent TaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 14–29°. There are a spread of Sr–O bond distances ranging from 2.41–2.63 Å. In the seventeenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.86 Å. In the eighteenth Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share a cornercorner with one SrO6 octahedra, corners with three equivalent TaO6 octahedra, corners with three equivalent TaO5 trigonal bipyramids, and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–29°. There are a spread of Sr–O bond distances ranging from 2.38–2.68 Å. In the nineteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.86 Å. In the twentieth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.14 Å. There are eight inequivalent Ta+4.75+ sites. In the first Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent SrO6 octahedra, corners with three equivalent TaO6 octahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Ta–O bond distances ranging from 1.99–2.09 Å. In the second Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Ta–O bond distances ranging from 2.05–2.08 Å. In the third Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent SrO6 octahedra, corners with three equivalent TaO6 octahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–18°. There are a spread of Ta–O bond distances ranging from 1.99–2.09 Å. In the fourth Ta+4.75+ site, Ta+4.75+ is bonded to five O2- atoms to form TaO5 trigonal bipyramids that share corners with six SrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–76°. There are a spread of Ta–O bond distances ranging from 1.90–2.01 Å. In the fifth Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent SrO6 octahedra, corners with three equivalent SrO6 pentagonal pyramids, and a faceface with one SrO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 21–24°. There are a spread of Ta–O bond distances ranging from 2.00–2.05 Å. In the sixth Ta+4.75+ site, Ta+4.75+ is bonded to five O2- atoms to form TaO5 trigonal bipyramids that share corners with six SrO6 pentagonal pyramids and edges with four SrO7 hexagonal pyramids. There are a spread of Ta–O bond distances ranging from 1.89–2.01 Å. In the seventh Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent SrO6 octahedra, corners with three equivalent SrO6 pentagonal pyramids, and a faceface with one SrO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 14–25°. There are a spread of Ta–O bond distances ranging from 1.99–2.04 Å. In the eighth Ta+4.75+ site, Ta+4.75+ is bonded to five O2- atoms to form TaO5 trigonal bipyramids that share corners with six SrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–76°. There are a spread of Ta–O bond distances ranging from 1.90–2.00 Å. There are thirty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta+4.75+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta+4.75+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta+4.75+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta+4.75+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta+4.75+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta+4.75+ atoms. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the twelfth O2- site, O2- is bonded in a distorted square pyramidal geometry to four Sr2+ and one Ta+4.75+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the fourteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the nineteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted square pyramidal geometry to four Sr2+ and one Ta+4.75+ atom. In the thirtieth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the thirty-first O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the thirty-second O2- site, O2- is bonded in a 5-coordinate geometry to fo

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaVNi by Materials Project

TaVNi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Ta sites. In the first Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, five V, and seven Ni atoms. There are a spread of Ta–Ta bond distances ranging from 2.97–3.03 Å. There are a spread of Ta–V bond distances ranging from 2.86–2.92 Å. There are a spread of Ta–Ni bond distances ranging from 2.78–2.98 Å. In the second Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, seven V, and five Ni atoms. The Ta–Ta bond length is 3.12 Å. There are a spread of Ta–V bond distances ranging from 2.88–2.96 Å. There are a spread of Ta–Ni bond distances ranging from 2.80–2.95 Å. In the third Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, seven V, and five Ni atoms. There are two shorter (3.00 Å) and one longer (3.03 Å) Ta–Ta bond lengths. There are a spread of Ta–V bond distances ranging from 2.88–2.96 Å. There are a spread of Ta–Ni bond distances ranging from 2.80–2.95 Å. In the fourth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, five V, and seven Ni atoms. The Ta–Ta bond length is 3.03 Å. There are a spread of Ta–V bond distances ranging from 2.86–2.92 Å. There are a spread of Ta–Ni bond distances ranging from 2.78–2.98 Å. In the fifth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, seven V, and five Ni atoms. The Ta–Ta bond length is 3.12 Å. There are a spread of Ta–V bond distances ranging from 2.88–2.96 Å. There are a spread of Ta–Ni bond distances ranging from 2.80–2.95 Å. In the sixth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, seven V, and five Ni atoms. Both Ta–Ta bond lengths are 3.00 Å. There are a spread of Ta–V bond distances ranging from 2.88–2.96 Å. There are a spread of Ta–Ni bond distances ranging from 2.80–2.95 Å. In the seventh Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, five V, and seven Ni atoms. The Ta–Ta bond length is 2.97 Å. There are a spread of Ta–V bond distances ranging from 2.86–2.92 Å. There are a spread of Ta–Ni bond distances ranging from 2.78–2.98 Å. There are three inequivalent V sites. In the first V site, V is bonded to six Ta and six Ni atoms to form distorted VTa6Ni6 cuboctahedra that share corners with four equivalent NiTa6V4Ni2 cuboctahedra, corners with fourteen VTa6Ni6 cuboctahedra, edges with six VTa6Ni6 cuboctahedra, faces with four equivalent VTa6V4Ni2 cuboctahedra, and faces with fourteen NiTa6V4Ni2 cuboctahedra. There are a spread of V–Ni bond distances ranging from 2.40–2.49 Å. In the second V site, V is bonded to six Ta, four V, and two equivalent Ni atoms to form distorted VTa6V4Ni2 cuboctahedra that share corners with eight VTa6Ni6 cuboctahedra, corners with ten NiTa6V4Ni2 cuboctahedra, edges with two equivalent VTa6V4Ni2 cuboctahedra, edges with four equivalent NiTa6V2Ni4 cuboctahedra, faces with eight NiTa6V4Ni2 cuboctahedra, and faces with ten VTa6Ni6 cuboctahedra. There are a spread of V–V bond distances ranging from 2.39–2.54 Å. Both V–Ni bond lengths are 2.51 Å. In the third V site, V is bonded to six Ta, four equivalent V, and two equivalent Ni atoms to form distorted VTa6V4Ni2 cuboctahedra that share corners with six VTa6Ni6 cuboctahedra, corners with twelve NiTa6V4Ni2 cuboctahedra, edges with six VTa6Ni6 cuboctahedra, faces with eight equivalent VTa6V4Ni2 cuboctahedra, and faces with ten NiTa6V4Ni2 cuboctahedra. Both V–Ni bond lengths are 2.53 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to six Ta, four V, and two equivalent Ni atoms to form distorted NiTa6V4Ni2 cuboctahedra that share corners with four equivalent NiTa6V2Ni4 cuboctahedra, corners with eight VTa6Ni6 cuboctahedra, edges with six equivalent NiTa6V4Ni2 cuboctahedra, faces with eight NiTa6V4Ni2 cuboctahedra, and faces with twelve VTa6Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.47 Å. In the second Ni site, Ni is bonded to six Ta, two equivalent V, and four Ni atoms to form distorted NiTa6V2Ni4 cuboctahedra that share corners with eight NiTa6V4Ni2 cuboctahedra, corners with ten VTa6V4Ni2 cuboctahedra, edges with two equivalent NiTa6V2Ni4 cuboctahedra, edges with four equivalent VTa6V4Ni2 cuboctahedra, faces with eight VTa6Ni6 cuboctahedra, and faces with ten NiTa6V4Ni2 cuboctahedra. There are one shorter (2.40 Å) and one longer (2.52 Å) Ni–Ni bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta20Te5S3 by Materials Project

Ta20Te5S3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are eleven 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 STa5 trigonal bipyramids, an edgeedge with one TaTa12 cuboctahedra, and a faceface with one TaTa12 cuboctahedra. There are a spread of Ta–Ta bond distances ranging from 2.73–3.16 Å. In the second Ta site, Ta is bonded in a single-bond geometry to two equivalent Ta and one S atom. The Ta–S bond length is 2.56 Å. In the third Ta site, Ta is bonded in a 1-coordinate geometry to one Te and two S atoms. The Ta–Te bond length is 2.85 Å. There are one shorter (2.51 Å) and one longer (2.75 Å) Ta–S bond lengths. In the fourth Ta site, Ta is bonded in a 1-coordinate geometry to one Ta, two Te, and one S atom. There are one shorter (2.79 Å) and one longer (2.98 Å) Ta–Te bond lengths. The Ta–S bond length is 2.55 Å. In the fifth Ta site, Ta is bonded in a distorted linear geometry to two equivalent Te atoms. Both Ta–Te bond lengths are 2.79 Å. In the sixth Ta site, Ta is bonded in a single-bond geometry to one Ta, one Te, and one S atom. The Ta–Te bond length is 3.19 Å. The Ta–S bond length is 2.47 Å. In the seventh Ta site, Ta is bonded in a 2-coordinate geometry to two equivalent Ta and two Te atoms. There are one shorter (2.79 Å) and one longer (2.91 Å) Ta–Te bond lengths. In the eighth Ta site, Ta is bonded in a 2-coordinate geometry to one Ta, one Te, and one S atom. The Ta–Te bond length is 2.84 Å. The Ta–S bond length is 2.48 Å. In the ninth Ta site, Ta is bonded in a 1-coordinate geometry to one Ta, one Te, and one S atom. The Ta–Te bond length is 2.96 Å. The Ta–S bond length is 2.49 Å. In the tenth Ta site, Ta is bonded in a single-bond geometry to three equivalent Ta and one S atom. The Ta–S bond length is 2.62 Å. In the eleventh Ta site, Ta is bonded in a 1-coordinate geometry to one Ta, two Te, and one S atom. There are one shorter (2.88 Å) and one longer (3.10 Å) Ta–Te bond lengths. The Ta–S bond length is 2.60 Å. There are three inequivalent Te sites. In the first Te site, Te is bonded in a 5-coordinate geometry to five 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. There are two inequivalent S sites. In the first S site, S is bonded in a 6-coordinate geometry to six Ta atoms. In the second S site, S is bonded to five Ta atoms to form distorted STa5 trigonal bipyramids that share corners with four equivalent TaTa12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta8Pb6O25 by Materials Project

Ta8Pb6O25 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ta+4.75+ sites. In the first Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with four PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of Ta–O bond distances ranging from 1.96–2.04 Å. In the second Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with two PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 37–44°. There are a spread of Ta–O bond distances ranging from 1.94–2.05 Å. In the third Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with four PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of Ta–O bond distances ranging from 1.96–2.04 Å. In the fourth Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with two PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 34–44°. There are a spread of Ta–O bond distances ranging from 1.94–2.06 Å. In the fifth Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with four PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of Ta–O bond distances ranging from 1.96–2.04 Å. In the sixth Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with four PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of Ta–O bond distances ranging from 1.98–2.02 Å. In the seventh Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with two PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 37–44°. There are a spread of Ta–O bond distances ranging from 1.96–2.04 Å. In the eighth Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with two PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 34–44°. There are a spread of Ta–O bond distances ranging from 1.94–2.05 Å. There are six inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.65–2.89 Å. In the second Pb2+ site, Pb2+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.68–2.85 Å. In the third Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share a cornercorner with one PbO7 hexagonal pyramid, edges with three PbO7 hexagonal pyramids, and edges with six TaO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.37–2.77 Å. In the fourth Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share a cornercorner with one PbO7 hexagonal pyramid, edges with three PbO7 hexagonal pyramids, and edges with six TaO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.36–2.74 Å. In the fifth Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share a cornercorner with one PbO7 hexagonal pyramid, edges with three PbO7 hexagonal pyramids, and edges with six TaO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.37–2.79 Å. In the sixth Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share a cornercorner with one PbO7 hexagonal pyramid, edges with three PbO7 hexagonal pyramids, and edges with six TaO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.37–2.78 Å. There are twenty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta+4.75+ and one Pb2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta+4.75+ and one Pb2+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta+4.75+ and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ta+4.75+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ta+4.75+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta+4.75+ and two Pb2+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta+4.75+ and two Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ta+4.75+ and two Pb2+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Ta+4.75+ and two Pb2+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ta+4.75+ and two Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a tetrahedral geometry to four Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta+4.75+ and two Pb2+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta+4.75+ and one Pb2+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta+4.75+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ta+4.75+ and two Pb2+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta+4.75+ and one Pb2+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta+4.75+ and two Pb2+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta+4.75+ and one Pb2+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ta+4.75+ and two Pb2+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta+4.75+ and two Pb2+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Ta+4.75+ and two Pb2+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta+4.75+ and one Pb2+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta+4.75+ and one Pb2+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta+4.75+ and one Pb2+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta+4.75+ and one Pb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta10SeS3 by Materials Project

Ta10SeS3 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one Ta10SeS3 sheet oriented in the (0, 0, 1) direction. there are ten inequivalent Ta sites. In the first Ta site, Ta is bonded in a 4-coordinate geometry to one Se and four equivalent S atoms. The Ta–Se bond length is 3.21 Å. All Ta–S bond lengths are 2.54 Å. In the second Ta site, Ta is bonded in a 4-coordinate geometry to four equivalent S atoms. All Ta–S bond lengths are 2.56 Å. In the third Ta site, Ta is bonded in a 4-coordinate geometry to four equivalent Se atoms. All Ta–Se bond lengths are 2.66 Å. In the fourth Ta site, Ta is bonded in a 4-coordinate geometry to four equivalent S atoms. All Ta–S bond lengths are 2.56 Å. In the fifth Ta site, Ta is bonded in a 1-coordinate geometry to four equivalent Ta and one Se atom. All Ta–Ta bond lengths are 2.86 Å. The Ta–Se bond length is 2.92 Å. In the sixth Ta site, Ta is bonded in a distorted single-bond geometry to four equivalent Ta and one S atom. All Ta–Ta bond lengths are 2.86 Å. The Ta–S bond length is 2.73 Å. In the seventh Ta site, Ta is bonded in a distorted single-bond geometry to four equivalent Ta and one S atom. All Ta–Ta bond lengths are 2.87 Å. The Ta–S bond length is 2.68 Å. In the eighth Ta site, Ta is bonded in a distorted single-bond geometry to four equivalent Ta and one S atom. All Ta–Ta bond lengths are 2.86 Å. The Ta–S bond length is 2.72 Å. In the ninth Ta site, Ta is bonded in a distorted body-centered cubic geometry to eight Ta atoms. In the tenth Ta site, Ta is bonded in a body-centered cubic geometry to eight Ta atoms. Se is bonded in a 6-coordinate geometry to six Ta atoms. There are three inequivalent S sites. In the first S site, S is bonded in a 5-coordinate geometry to five Ta atoms. In the second S site, S is bonded in a 5-coordinate geometry to five Ta atoms. In the third S site, S is bonded in a 5-coordinate geometry to five Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta24Cu13O72 by Materials Project

Ta24Cu13O72 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–42°. There are a spread of Ta–O bond distances ranging from 1.91–2.06 Å. In the second Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–41°. There are a spread of Ta–O bond distances ranging from 1.94–2.06 Å. In the third Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 28–42°. There are a spread of Ta–O bond distances ranging from 1.94–2.05 Å. In the fourth Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 28–41°. There are a spread of Ta–O bond distances ranging from 1.94–2.05 Å. In the fifth Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–42°. There are a spread of Ta–O bond distances ranging from 1.94–2.06 Å. In the sixth Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–42°. There are a spread of Ta–O bond distances ranging from 1.91–2.06 Å. There are nine inequivalent Cu sites. In the first Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.99–2.03 Å. In the second Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are two shorter (1.99 Å) and two longer (2.03 Å) Cu–O bond lengths. In the third Cu site, Cu is bonded in a square co-planar geometry to four O atoms. All Cu–O bond lengths are 2.00 Å. In the fourth Cu site, Cu is bonded in a square co-planar geometry to four equivalent O atoms. All Cu–O bond lengths are 1.99 Å. In the fifth Cu site, Cu is bonded in a square co-planar geometry to four equivalent O atoms. All Cu–O bond lengths are 2.02 Å. In the sixth Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are two shorter (2.01 Å) and two longer (2.02 Å) Cu–O bond lengths. In the seventh Cu site, Cu is bonded in a square co-planar geometry to four O atoms. All Cu–O bond lengths are 2.01 Å. In the eighth Cu site, Cu is bonded in a square co-planar geometry to four equivalent O atoms. All Cu–O bond lengths are 2.01 Å. In the ninth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. All Cu–O bond lengths are 2.01 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ta and one Cu atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ta and one Cu atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ta and one Cu atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ta and one Cu atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ta and one Cu atom. In the sixth O site, O is bonded in a trigonal planar geometry to two Ta and one Cu atom. In the seventh O site, O is bonded in a trigonal planar geometry to two Ta and one Cu atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two Ta and one Cu atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two Ta and one Cu atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to two Ta and one Cu atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to two Ta and one Cu atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to two Ta and one Cu atom. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to two Ta and one Cu atom. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to two Ta and one Cu atom. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to two equivalent Ta atoms. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to two equivalent Ta atoms. In the twentieth O site, O is bonded in a trigonal planar geometry to two equivalent Ta and one Cu atom. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to two equivalent Ta atoms. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to two equivalent Ta atoms. In the twenty-third O site, O is bonded in a trigonal planar geometry to two equivalent Ta and one Cu atom. In the twenty-fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ta and one Cu atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaZn2 by Materials Project

TaZn2 is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are seven inequivalent Ta sites. In the first Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Zn atoms. There are one shorter (2.98 Å) and three longer (3.10 Å) Ta–Ta bond lengths. There are a spread of Ta–Zn bond distances ranging from 2.93–2.97 Å. In the second Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Zn atoms. There are one shorter (2.98 Å) and three longer (3.10 Å) Ta–Ta bond lengths. There are a spread of Ta–Zn bond distances ranging from 2.93–2.97 Å. In the third Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Zn atoms. All Ta–Ta bond lengths are 3.10 Å. There are a spread of Ta–Zn bond distances ranging from 2.93–2.97 Å. In the fourth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Zn atoms. There are one shorter (3.06 Å) and three longer (3.10 Å) Ta–Ta bond lengths. There are three shorter (2.94 Å) and nine longer (2.95 Å) Ta–Zn bond lengths. In the fifth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Zn atoms. The Ta–Ta bond length is 3.06 Å. There are three shorter (2.94 Å) and nine longer (2.95 Å) Ta–Zn bond lengths. In the sixth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Zn atoms. There are three shorter (2.94 Å) and nine longer (2.95 Å) Ta–Zn bond lengths. In the seventh Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Zn atoms. There are three shorter (2.94 Å) and nine longer (2.95 Å) Ta–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to six Ta and six Zn atoms to form a mixture of edge, face, and corner-sharing ZnTa6Zn6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.43–2.62 Å. In the second Zn site, Zn is bonded to six Ta and six Zn atoms to form a mixture of edge, face, and corner-sharing ZnTa6Zn6 cuboctahedra. There are four shorter (2.52 Å) and two longer (2.53 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded to six Ta and six Zn atoms to form a mixture of edge, face, and corner-sharing ZnTa6Zn6 cuboctahedra.

36 MATERIALS SCIENCE↗