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Materials Data on LiTa3O8 by Materials Project

LiTa3O8 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.44 Å. In the second Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.17–2.63 Å. In the third Li1+ site, Li1+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.70 Å. In the fourth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.70 Å. In the fifth Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.17–2.74 Å. In the sixth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.37 Å. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.15–2.42 Å. In the eighth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.67 Å. There are twelve inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 7–39°. There are a spread of Ta–O bond distances ranging from 1.94–2.11 Å. In the second Ta5+ site, Ta5+ 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 16–39°. There are a spread of Ta–O bond distances ranging from 1.92–2.15 Å. In the third Ta5+ site, Ta5+ 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 1.94–2.15 Å. In the fourth Ta5+ site, Ta5+ 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 18–40°. There are a spread of Ta–O bond distances ranging from 1.91–2.07 Å. In the fifth Ta5+ site, Ta5+ 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 13–40°. There are a spread of Ta–O bond distances ranging from 1.93–2.06 Å. In the sixth Ta5+ site, Ta5+ 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 0–39°. There are a spread of Ta–O bond distances ranging from 1.97–2.10 Å. In the seventh Ta5+ site, Ta5+ 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 0–39°. There are a spread of Ta–O bond distances ranging from 1.96–2.12 Å. In the eighth Ta5+ site, Ta5+ 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 13–40°. There are a spread of Ta–O bond distances ranging from 1.95–2.06 Å. In the ninth Ta5+ site, Ta5+ 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 1.94–2.16 Å. In the tenth Ta5+ site, Ta5+ 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 18–40°. There are a spread of Ta–O bond distances ranging from 1.94–2.06 Å. In the eleventh Ta5+ site, Ta5+ 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 15–37°. There are a spread of Ta–O bond distances ranging from 1.93–2.14 Å. In the twelfth Ta5+ site, Ta5+ 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 7–37°. There are a spread of Ta–O bond distances ranging from 1.94–2.14 Å. There are forty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Ta5+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta5+ atoms. In the seventh O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two equivalent Ta5+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ta5+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Ta5+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Ta5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ta5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Ta5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and two equivalent Ta5+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Ta5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Ta5+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two equivalent Ta5+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Ta5+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted square co-planar geometry to two Li1+ and two Ta5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Ta5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two equivalent Ta5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Ta5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Ta5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and two equivalent Ta5+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Ta5+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ta5+ atoms. In the thirty-second O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and two equivalent Ta5+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Ta5+ atoms. In the thirty-fifth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Ta5+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ta5+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Ta5+ atoms. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and two equivalent Ta5+ atoms. In the fortieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta5+ atoms. In the forty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the forty-second O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two equivalent Ta5+ atoms. In the forty-third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Ta5+ atoms. In the forty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3Ru by Materials Project

Ta3Ru is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded to four equivalent Ta and four equivalent Ru atoms to form a mixture of distorted edge, corner, and face-sharing TaTa4Ru4 tetrahedra. All Ta–Ta bond lengths are 2.80 Å. All Ta–Ru bond lengths are 2.80 Å. In the second Ta site, Ta is bonded in a 8-coordinate geometry to eight equivalent Ta and six equivalent Ru atoms. All Ta–Ru bond lengths are 3.24 Å. Ru is bonded in a distorted body-centered cubic geometry to fourteen Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta7S12 by Materials Project

Ta7S12 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Ta7S12 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Ta+3.43+ sites. In the first Ta+3.43+ site, Ta+3.43+ is bonded to six S2- atoms to form a mixture of distorted face and edge-sharing TaS6 pentagonal pyramids. There are three shorter (2.47 Å) and three longer (2.51 Å) Ta–S bond lengths. In the second Ta+3.43+ site, Ta+3.43+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 45°. There are three shorter (2.48 Å) and three longer (2.50 Å) Ta–S bond lengths. In the third Ta+3.43+ site, Ta+3.43+ is bonded to six equivalent S2- atoms to form a mixture of face and corner-sharing TaS6 octahedra. All Ta–S bond lengths are 2.47 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Ta+3.43+ atoms to form a mixture of distorted edge and corner-sharing STa4 trigonal pyramids. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.43+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaMnGe by Materials Project

TaMnGe crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 4-coordinate geometry to two equivalent Mn and four Ge atoms. There are one shorter (2.72 Å) and one longer (2.95 Å) Ta–Mn bond lengths. There are a spread of Ta–Ge bond distances ranging from 2.53–2.63 Å. In the second Ta site, Ta is bonded in a 4-coordinate geometry to two equivalent Mn and four Ge atoms. Both Ta–Mn bond lengths are 2.84 Å. There are two shorter (2.59 Å) and two longer (2.64 Å) Ta–Ge bond lengths. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 11-coordinate geometry to six Ta and five Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.79–2.97 Å. In the second Mn site, Mn is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.58–2.75 Å. In the third Mn site, Mn is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.66–2.89 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three Ta and six Mn atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Ta and three Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4TaCo33 by Materials Project

La4TaCo33 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent La sites. In the first La site, La is bonded in a 9-coordinate geometry to one Ta and eighteen Co atoms. The La–Ta bond length is 3.20 Å. There are a spread of La–Co bond distances ranging from 3.00–3.38 Å. In the second La site, La is bonded in a 10-coordinate geometry to nineteen Co atoms. There are a spread of La–Co bond distances ranging from 3.03–3.27 Å. In the third La site, La is bonded in a 10-coordinate geometry to nineteen Co atoms. There are a spread of La–Co bond distances ranging from 3.01–3.27 Å. In the fourth La site, La is bonded in a 10-coordinate geometry to nineteen Co atoms. There are a spread of La–Co bond distances ranging from 3.00–3.26 Å. Ta is bonded in a 1-coordinate geometry to one La and thirteen Co atoms. There are a spread of Ta–Co bond distances ranging from 2.39–2.71 Å. There are twenty-one inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to two La and ten Co atoms. There are a spread of Co–Co bond distances ranging from 2.38–2.65 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to two La, one Ta, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.38–2.73 Å. In the third Co site, Co is bonded to two La and ten Co atoms to form distorted CoLa2Co10 cuboctahedra that share corners with fourteen CoLa3TaCo8 cuboctahedra, edges with two CoLa3TaCo8 cuboctahedra, and faces with fourteen CoLa3Co9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.39–2.67 Å. In the fourth Co site, Co is bonded to two La, one Ta, and nine Co atoms to form distorted CoLa2TaCo9 cuboctahedra that share corners with twelve CoLa3Co9 cuboctahedra, edges with four CoLa3Co9 cuboctahedra, and faces with twelve CoLa3TaCo8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.40–2.69 Å. In the fifth Co site, Co is bonded in a 12-coordinate geometry to two La, one Ta, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.38–2.76 Å. In the sixth Co site, Co is bonded in a 12-coordinate geometry to two La and ten Co atoms. There are a spread of Co–Co bond distances ranging from 2.39–2.66 Å. In the seventh Co site, Co is bonded in a 12-coordinate geometry to two La, one Ta, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.39–2.56 Å. In the eighth Co site, Co is bonded to two La and ten Co atoms to form CoLa2Co10 cuboctahedra that share corners with fourteen CoLa3TaCo8 cuboctahedra, edges with eight CoLa3Co9 cuboctahedra, and faces with ten CoLa3TaCo8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.41–2.58 Å. In the ninth Co site, Co is bonded in a 12-coordinate geometry to two La, one Ta, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.39–2.54 Å. In the tenth Co site, Co is bonded to two La and ten Co atoms to form CoLa2Co10 cuboctahedra that share corners with sixteen CoLa3TaCo8 cuboctahedra, edges with seven CoLa3Co9 cuboctahedra, and faces with twelve CoLa3Co9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.41–2.59 Å. In the eleventh Co site, Co is bonded to three La and nine Co atoms to form CoLa3Co9 cuboctahedra that share corners with sixteen CoLa3TaCo8 cuboctahedra, edges with eight CoLa3Co9 cuboctahedra, and faces with nine CoLa3TaCo8 cuboctahedra. There are two shorter (2.50 Å) and one longer (2.60 Å) Co–Co bond lengths. In the twelfth Co site, Co is bonded to three La and nine Co atoms to form CoLa3Co9 cuboctahedra that share corners with seventeen CoLa3Co9 cuboctahedra, edges with nine CoLa3TaCo8 cuboctahedra, and faces with twelve CoLa3Co9 cuboctahedra. There are two shorter (2.49 Å) and one longer (2.59 Å) Co–Co bond lengths. In the thirteenth Co site, Co is bonded to three La and nine Co atoms to form CoLa3Co9 cuboctahedra that share corners with fourteen CoLa3Co9 cuboctahedra, edges with six CoLa3TaCo8 cuboctahedra, and faces with thirteen CoLa3Co9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.50–2.58 Å. In the fourteenth Co site, Co is bonded to three La and nine Co atoms to form CoLa3Co9 cuboctahedra that share corners with fifteen CoLa3Co9 cuboctahedra, edges with seven CoLa3Co9 cuboctahedra, and faces with twelve CoLa3TaCo8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.49–2.56 Å. In the fifteenth Co site, Co is bonded to three La and nine Co atoms to form a mixture of edge, corner, and face-sharing CoLa3Co9 cuboctahedra. The Co–Co bond length is 2.60 Å. In the sixteenth Co site, Co is bonded to three La, one Ta, and eight Co atoms to form distorted CoLa3TaCo8 cuboctahedra that share corners with seventeen CoLa3Co9 cuboctahedra, edges with five CoLa3TaCo8 cuboctahedra, and faces with twelve CoLa3TaCo8 cuboctahedra. In the seventeenth Co site, Co is bonded to three La, one Ta, and eight Co atoms to form distorted CoLa3TaCo8 cuboctahedra that share corners with fifteen CoLa3TaCo8 cuboctahedra, edges with seven CoLa3Co9 cuboctahedra, and faces with ten CoLa3TaCo8 cuboctahedra. In the eighteenth Co site, Co is bonded to three La and nine Co atoms to form a mixture of edge, corner, and face-sharing CoLa3Co9 cuboctahedra. The Co–Co bond length is 2.58 Å. In the nineteenth Co site, Co is bonded in a 2-coordinate geometry to one La and thirteen Co atoms. The Co–Co bond length is 2.33 Å. In the twentieth Co site, Co is bonded in a 2-coordinate geometry to one La and thirteen Co atoms. In the twenty-first Co site, Co is bonded in a 1-coordinate geometry to one La, one Ta, and twelve Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3Re by Materials Project

Ta3Re is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded to four equivalent Ta and four equivalent Re atoms to form a mixture of distorted corner, edge, and face-sharing TaTa4Re4 tetrahedra. All Ta–Ta bond lengths are 2.82 Å. All Ta–Re bond lengths are 2.82 Å. In the second Ta site, Ta is bonded in a 8-coordinate geometry to eight equivalent Ta and six equivalent Re atoms. All Ta–Re bond lengths are 3.25 Å. Re is bonded in a distorted body-centered cubic geometry to fourteen Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3Br7 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3Cu by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Ta5O15 by Materials Project

Sr3Ta5O15 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.76–2.91 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share faces with two equivalent SrO12 cuboctahedra and faces with eight equivalent TaO6 octahedra. There are eight shorter (2.75 Å) and four longer (2.80 Å) Sr–O bond lengths. There are two inequivalent Ta+4.80+ sites. In the first Ta+4.80+ site, Ta+4.80+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–46°. There are a spread of Ta–O bond distances ranging from 1.98–2.03 Å. In the second Ta+4.80+ site, Ta+4.80+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–37°. There is two shorter (1.99 Å) and four longer (2.00 Å) Ta–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+ and two equivalent Ta+4.80+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+ and two equivalent Ta+4.80+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Ta+4.80+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Ta+4.80+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+ and two equivalent Ta+4.80+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3Pd by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3Os by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2(TaS2)3 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3Ir by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2(TaS2)3 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta9(CoS3)2 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu3Ta5O15 by Materials Project

Eu3Ta5O15 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are six shorter (2.77 Å) and one longer (2.89 Å) Eu–O bond lengths. In the second Eu2+ site, Eu2+ is bonded to twelve O2- atoms to form EuO12 cuboctahedra that share faces with two equivalent EuO12 cuboctahedra and faces with eight equivalent TaO6 octahedra. There are eight shorter (2.73 Å) and four longer (2.78 Å) Eu–O bond lengths. There are two inequivalent Ta+4.80+ sites. In the first Ta+4.80+ site, Ta+4.80+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two equivalent EuO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–45°. There are a spread of Ta–O bond distances ranging from 1.98–2.03 Å. In the second Ta+4.80+ site, Ta+4.80+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. There is two shorter (1.99 Å) and four longer (2.00 Å) Ta–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Eu2+ and two equivalent Ta+4.80+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Eu2+ and two equivalent Ta+4.80+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Eu2+ and two equivalent Ta+4.80+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Eu2+ and two Ta+4.80+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Eu2+ and two equivalent Ta+4.80+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta4Se8SI8 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2(TaSe2)3 by Materials Project

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

36 MATERIALS SCIENCE↗