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DOE OSTI2020

Materials Data on TaFe by Materials Project

FeTa is Frank-Kasper $\mu$ Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are seven inequivalent Ta sites. In the first Ta site, Ta is bonded in a 6-coordinate geometry to eight Ta and six equivalent Fe atoms. There are a spread of Ta–Ta bond distances ranging from 2.66–3.12 Å. All Ta–Fe bond lengths are 2.66 Å. In the second Ta site, Ta is bonded in a 8-coordinate geometry to eight Ta and six equivalent Fe atoms. There are a spread of Ta–Ta bond distances ranging from 2.76–3.11 Å. All Ta–Fe bond lengths are 2.68 Å. In the third Ta site, Ta is bonded in a 9-coordinate geometry to seven Ta and nine equivalent Fe atoms. There are three shorter (2.84 Å) and three longer (2.91 Å) Ta–Ta bond lengths. There are three shorter (2.83 Å) and six longer (2.99 Å) Ta–Fe bond lengths. In the fourth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Fe atoms. All Ta–Ta bond lengths are 2.91 Å. There are a spread of Ta–Fe bond distances ranging from 2.77–2.93 Å. In the fifth Ta site, Ta is bonded in a 6-coordinate geometry to nine Ta and six Fe atoms. All Ta–Ta bond lengths are 2.81 Å. There are three shorter (2.79 Å) and three longer (2.83 Å) Ta–Fe bond lengths. In the sixth Ta site, Ta is bonded in a 6-coordinate geometry to nine Ta and six Fe atoms. There are three shorter (2.78 Å) and three longer (2.82 Å) Ta–Fe bond lengths. In the seventh Ta site, Ta is bonded to six equivalent Ta and six equivalent Fe atoms to form distorted TaTa6Fe6 cuboctahedra that share corners with twelve equivalent FeTa8Fe4 cuboctahedra, edges with six equivalent TaTa6Fe6 cuboctahedra, and faces with eighteen equivalent FeTa8Fe4 cuboctahedra. All Ta–Fe bond lengths are 2.55 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to seven Ta and five Fe atoms to form FeTa7Fe5 cuboctahedra that share corners with fifteen FeTa7Fe5 cuboctahedra, edges with five FeTa8Fe4 cuboctahedra, and faces with thirteen FeTa7Fe5 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.46 Å. In the second Fe site, Fe is bonded to eight Ta and four equivalent Fe atoms to form distorted FeTa8Fe4 cuboctahedra that share corners with two equivalent TaTa6Fe6 cuboctahedra, corners with thirteen FeTa7Fe5 cuboctahedra, edges with five FeTa8Fe4 cuboctahedra, faces with three equivalent TaTa6Fe6 cuboctahedra, and faces with ten equivalent FeTa8Fe4 cuboctahedra. There are two shorter (2.38 Å) and two longer (2.49 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to six equivalent Ta and six equivalent Fe atoms to form FeTa6Fe6 cuboctahedra that share corners with twelve equivalent FeTa7Fe5 cuboctahedra, edges with six equivalent FeTa6Fe6 cuboctahedra, and faces with eighteen equivalent FeTa7Fe5 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTa7O19 by Materials Project

NaTa7O19 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.64–2.99 Å. There are seven 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 11–40°. There are a spread of Ta–O bond distances ranging from 1.94–2.05 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 3–46°. There are a spread of Ta–O bond distances ranging from 1.94–2.09 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 17–40°. There are a spread of Ta–O bond distances ranging from 1.88–2.18 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 5–38°. There are a spread of Ta–O bond distances ranging from 1.91–2.09 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 8–36°. There are a spread of Ta–O bond distances ranging from 1.91–2.12 Å. In the sixth 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 1.96–2.13 Å. In the seventh Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 13–46°. There are a spread of Ta–O bond distances ranging from 1.93–2.04 Å. There are nineteen inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Na and 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 T-shaped geometry to one Na and two equivalent Ta atoms. In the fourth O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the fifth O site, O is bonded in a linear geometry to 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 distorted T-shaped geometry to one Na and two equivalent Ta atoms. In the eighth O site, O is bonded to two equivalent Na and two Ta atoms to form distorted corner-sharing ONa2Ta2 trigonal pyramids. In the ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to three 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. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to three Ta atoms. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to three 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 rectangular see-saw-like geometry to two equivalent Na and two Ta atoms. In the sixteenth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Na and two Ta atoms. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to two Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaCrCo by Materials Project

CoCrTa crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Ta sites. In the first Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, five Cr, and seven Co atoms. There are a spread of Ta–Ta bond distances ranging from 2.92–2.95 Å. There are a spread of Ta–Cr bond distances ranging from 2.82–2.87 Å. There are a spread of Ta–Co bond distances ranging from 2.75–2.84 Å. In the second Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, seven Cr, and five Co atoms. There are two shorter (2.95 Å) and one longer (3.03 Å) Ta–Ta bond lengths. There are a spread of Ta–Cr bond distances ranging from 2.81–2.85 Å. There are three shorter (2.81 Å) and two longer (2.82 Å) Ta–Co bond lengths. In the third Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, five Cr, and seven Co atoms. There are one shorter (2.92 Å) and two longer (2.95 Å) Ta–Ta bond lengths. There are a spread of Ta–Cr bond distances ranging from 2.82–2.87 Å. There are a spread of Ta–Co bond distances ranging from 2.75–2.84 Å. In the fourth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, five Cr, and seven Co atoms. There are one shorter (2.92 Å) and one longer (2.94 Å) Ta–Ta bond lengths. There are a spread of Ta–Cr bond distances ranging from 2.82–2.87 Å. There are a spread of Ta–Co bond distances ranging from 2.75–2.84 Å. In the fifth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, seven Cr, and five Co atoms. The Ta–Ta bond length is 3.03 Å. There are a spread of Ta–Cr bond distances ranging from 2.81–2.85 Å. There are three shorter (2.81 Å) and two longer (2.82 Å) Ta–Co bond lengths. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six Ta and six Co atoms to form distorted CrTa6Co6 cuboctahedra that share corners with four equivalent CoTa6Cr4Co2 cuboctahedra, corners with fourteen CrTa6Co6 cuboctahedra, edges with six CrTa6Co6 cuboctahedra, faces with four equivalent CrTa6Cr4Co2 cuboctahedra, and faces with fourteen CoTa6Cr4Co2 cuboctahedra. There are a spread of Cr–Co bond distances ranging from 2.31–2.45 Å. In the second Cr site, Cr is bonded to six Ta, four Cr, and two equivalent Co atoms to form CrTa6Cr4Co2 cuboctahedra that share corners with eight CrTa6Co6 cuboctahedra, corners with ten CoTa6Cr4Co2 cuboctahedra, edges with two equivalent CrTa6Cr4Co2 cuboctahedra, edges with four equivalent CoTa6Cr2Co4 cuboctahedra, faces with eight CoTa6Cr4Co2 cuboctahedra, and faces with ten CrTa6Co6 cuboctahedra. There are a spread of Cr–Cr bond distances ranging from 2.30–2.47 Å. Both Cr–Co bond lengths are 2.49 Å. In the third Cr site, Cr is bonded to six Ta, four equivalent Cr, and two equivalent Co atoms to form CrTa6Cr4Co2 cuboctahedra that share corners with six CrTa6Co6 cuboctahedra, corners with twelve CoTa6Cr4Co2 cuboctahedra, edges with six CrTa6Co6 cuboctahedra, faces with eight equivalent CrTa6Cr4Co2 cuboctahedra, and faces with ten CoTa6Cr4Co2 cuboctahedra. Both Cr–Co bond lengths are 2.48 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six Ta, four Cr, and two equivalent Co atoms to form CoTa6Cr4Co2 cuboctahedra that share corners with four equivalent CoTa6Cr2Co4 cuboctahedra, corners with eight CrTa6Co6 cuboctahedra, edges with six equivalent CoTa6Cr4Co2 cuboctahedra, faces with eight CoTa6Cr4Co2 cuboctahedra, and faces with twelve CrTa6Co6 cuboctahedra. Both Co–Co bond lengths are 2.42 Å. In the second Co site, Co is bonded to six Ta, two equivalent Cr, and four Co atoms to form distorted CoTa6Cr2Co4 cuboctahedra that share corners with eight CoTa6Cr4Co2 cuboctahedra, corners with ten CrTa6Cr4Co2 cuboctahedra, edges with two equivalent CoTa6Cr2Co4 cuboctahedra, edges with four equivalent CrTa6Cr4Co2 cuboctahedra, faces with eight CrTa6Co6 cuboctahedra, and faces with ten CoTa6Cr4Co2 cuboctahedra. There are one shorter (2.38 Å) and one longer (2.44 Å) Co–Co bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta6TeSe2 by Materials Project

Ta6TeSe2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Ta6TeSe2 sheet oriented in the (0, 0, 1) direction. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded in a 2-coordinate geometry to two equivalent Ta, two equivalent Te, and two Se atoms. Both Ta–Ta bond lengths are 2.88 Å. Both Ta–Te bond lengths are 2.89 Å. Both Ta–Se bond lengths are 2.71 Å. In the second Ta site, Ta is bonded in a 4-coordinate geometry to one Ta, one Te, and three Se atoms. The Ta–Ta bond length is 2.87 Å. The Ta–Te bond length is 2.92 Å. All Ta–Se bond lengths are 2.70 Å. In the third Ta site, Ta is bonded in a 4-coordinate geometry to one Ta, one Te, and three Se atoms. The Ta–Ta bond length is 2.88 Å. The Ta–Te bond length is 2.91 Å. There are one shorter (2.69 Å) and two longer (2.70 Å) Ta–Se bond lengths. In the fourth Ta site, Ta is bonded in a distorted single-bond geometry to two equivalent Ta and one Se atom. Both Ta–Ta bond lengths are 2.86 Å. The Ta–Se bond length is 2.83 Å. In the fifth Ta site, Ta is bonded in a 9-coordinate geometry to eight Ta and one Te atom. There are one shorter (2.88 Å) and one longer (2.89 Å) Ta–Ta bond lengths. The Ta–Te bond length is 3.19 Å. In the sixth Ta site, Ta is bonded in a distorted single-bond geometry to one Ta and one Se atom. The Ta–Se bond length is 2.85 Å. Te is bonded in a 5-coordinate geometry to five Ta atoms. There are two inequivalent Se sites. In the first Se site, Se is bonded in a 5-coordinate geometry to five Ta atoms. In the second Se site, Se is bonded in a 5-coordinate geometry to five Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta8NiSe8 by Materials Project

NiTa8Se8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are eight inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to one Ni and four Se atoms. The Ta–Ni bond length is 2.86 Å. There are a spread of Ta–Se bond distances ranging from 2.64–2.73 Å. In the second Ta site, Ta is bonded in a 4-coordinate geometry to one Ni and four Se atoms. The Ta–Ni bond length is 2.91 Å. There are a spread of Ta–Se bond distances ranging from 2.64–2.83 Å. In the third Ta site, Ta is bonded to six Se atoms to form distorted TaSe6 octahedra that share corners with two equivalent TaNi2Se3 trigonal bipyramids, edges with two equivalent TaSe6 octahedra, edges with two equivalent TaSe5 trigonal bipyramids, and a faceface with one TaNi2Se3 trigonal bipyramid. There are a spread of Ta–Se bond distances ranging from 2.61–2.79 Å. In the fourth Ta site, Ta is bonded in a 4-coordinate geometry to one Ni and five Se atoms. The Ta–Ni bond length is 2.92 Å. There are a spread of Ta–Se bond distances ranging from 2.60–3.14 Å. In the fifth Ta site, Ta is bonded to two equivalent Ni and three Se atoms to form distorted TaNi2Se3 trigonal bipyramids that share corners with two equivalent TaSe6 octahedra, corners with two equivalent TaNi2Se3 trigonal bipyramids, edges with three TaNi2Se3 trigonal bipyramids, and a faceface with one TaSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. Both Ta–Ni bond lengths are 2.51 Å. There are one shorter (2.61 Å) and two longer (2.68 Å) Ta–Se bond lengths. In the sixth Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Ni and three Se atoms. Both Ta–Ni bond lengths are 2.54 Å. There are one shorter (2.58 Å) and two longer (2.68 Å) Ta–Se bond lengths. In the seventh Ta site, Ta is bonded to five Se atoms to form distorted TaSe5 trigonal bipyramids that share edges with two equivalent TaSe6 octahedra and edges with two equivalent TaSe5 trigonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.60–2.64 Å. In the eighth Ta site, Ta is bonded to two equivalent Ni and three Se atoms to form a mixture of distorted corner and edge-sharing TaNi2Se3 trigonal bipyramids. Both Ta–Ni bond lengths are 2.51 Å. There are one shorter (2.61 Å) and two longer (2.70 Å) Ta–Se bond lengths. Ni is bonded in a 9-coordinate geometry to nine Ta atoms. There are eight inequivalent Se sites. In the first Se site, Se is bonded in a 4-coordinate geometry to four Ta atoms. In the second Se site, Se is bonded in a 4-coordinate geometry to four Ta atoms. In the third Se site, Se is bonded in a 4-coordinate geometry to four Ta atoms. In the fourth Se site, Se is bonded in a distorted pentagonal planar geometry to five Ta atoms. In the fifth Se site, Se is bonded in a pentagonal planar geometry to five Ta atoms. In the sixth Se site, Se is bonded in a 3-coordinate geometry to three Ta atoms. In the seventh Se site, Se is bonded in a 5-coordinate geometry to five Ta atoms. In the eighth Se site, Se is bonded in a distorted T-shaped geometry to three Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta10O9 by Materials Project

Ta10O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Ta sites. In the first Ta site, Ta is bonded in a 1-coordinate geometry to four O atoms. There are a spread of Ta–O bond distances ranging from 2.07–2.39 Å. In the second Ta site, Ta is bonded in a 1-coordinate geometry to four O atoms. There are a spread of Ta–O bond distances ranging from 2.13–2.39 Å. In the third Ta site, Ta is bonded to five O atoms to form distorted TaO5 trigonal bipyramids that share corners with two equivalent TaO5 square pyramids, corners with two equivalent TaO4 trigonal pyramids, an edgeedge with one TaO5 square pyramid, edges with two equivalent TaO5 trigonal bipyramids, and edges with two equivalent TaO4 trigonal pyramids. There are a spread of Ta–O bond distances ranging from 2.06–2.21 Å. In the fourth Ta site, Ta is bonded to four O atoms to form distorted TaO4 trigonal pyramids that share corners with two equivalent TaO5 square pyramids, corners with two equivalent TaO5 trigonal bipyramids, corners with two equivalent TaO4 trigonal pyramids, and edges with two equivalent TaO5 trigonal bipyramids. There are a spread of Ta–O bond distances ranging from 2.13–2.30 Å. In the fifth Ta site, Ta is bonded in a distorted single-bond geometry to four O atoms. There are a spread of Ta–O bond distances ranging from 2.06–2.66 Å. In the sixth Ta site, Ta is bonded to six O atoms to form distorted TaO6 octahedra that share corners with three equivalent TaO6 octahedra, edges with nine TaO6 octahedra, and edges with two equivalent TaO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ta–O bond distances ranging from 2.22–2.36 Å. In the seventh Ta site, Ta is bonded to six O atoms to form a mixture of distorted edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ta–O bond distances ranging from 2.26–2.49 Å. In the eighth Ta site, Ta is bonded to five O atoms to form distorted TaO5 square pyramids that share corners with three equivalent TaO6 octahedra, corners with two equivalent TaO5 trigonal bipyramids, corners with two equivalent TaO4 trigonal pyramids, edges with three TaO6 octahedra, edges with two equivalent TaO5 square pyramids, and an edgeedge with one TaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ta–O bond distances ranging from 2.21–2.57 Å. In the ninth Ta site, Ta is bonded to six O atoms to form distorted TaO6 octahedra that share corners with three equivalent TaO6 octahedra, corners with three equivalent TaO5 square pyramids, edges with nine TaO6 octahedra, and an edgeedge with one TaO5 square pyramid. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Ta–O bond distances ranging from 2.13–2.45 Å. In the tenth Ta site, Ta is bonded to six O atoms to form a mixture of distorted edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Ta–O bond distances ranging from 2.27–2.35 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to four Ta atoms. In the second O site, O is bonded in a 6-coordinate geometry to six Ta atoms. In the third O site, O is bonded to six Ta atoms to form edge-sharing OTa6 octahedra. 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 to six Ta atoms to form a mixture of distorted edge and corner-sharing OTa6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the sixth O site, O is bonded in a 6-coordinate geometry to six Ta atoms. In the seventh O site, O is bonded to six Ta atoms to form a mixture of distorted edge and corner-sharing OTa6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the eighth O site, O is bonded to six Ta atoms to form a mixture of distorted edge and corner-sharing OTa6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the ninth O site, O is bonded to six Ta atoms to form a mixture of distorted edge and corner-sharing OTa6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta8CoSe8 by Materials Project

CoTa8Se8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are eight inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Co and three Se atoms. Both Ta–Co bond lengths are 2.48 Å. There are one shorter (2.62 Å) and two longer (2.72 Å) Ta–Se bond lengths. In the second Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Co and three Se atoms. Both Ta–Co bond lengths are 2.53 Å. There are one shorter (2.59 Å) and two longer (2.68 Å) Ta–Se bond lengths. In the third Ta site, Ta is bonded to two equivalent Co and three Se atoms to form distorted TaCo2Se3 trigonal bipyramids that share corners with two equivalent TaSe6 octahedra, edges with two equivalent TaCo2Se3 trigonal bipyramids, and a faceface with one TaSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. Both Ta–Co bond lengths are 2.48 Å. There are one shorter (2.63 Å) and two longer (2.69 Å) Ta–Se bond lengths. In the fourth Ta site, Ta is bonded in a 5-coordinate geometry to one Co and four Se atoms. The Ta–Co bond length is 2.86 Å. There are a spread of Ta–Se bond distances ranging from 2.64–2.74 Å. In the fifth Ta site, Ta is bonded in a 4-coordinate geometry to one Co and five Se atoms. The Ta–Co bond length is 2.95 Å. There are a spread of Ta–Se bond distances ranging from 2.59–3.10 Å. In the sixth Ta site, Ta is bonded in a 4-coordinate geometry to one Co and four Se atoms. The Ta–Co bond length is 2.94 Å. There are a spread of Ta–Se bond distances ranging from 2.64–2.81 Å. In the seventh Ta site, Ta is bonded to five Se atoms to form distorted TaSe5 trigonal bipyramids that share edges with two equivalent TaSe6 octahedra and edges with two equivalent TaSe5 trigonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.59–2.64 Å. In the eighth Ta site, Ta is bonded to six Se atoms to form distorted TaSe6 octahedra that share corners with two equivalent TaCo2Se3 trigonal bipyramids, edges with two equivalent TaSe6 octahedra, edges with two equivalent TaSe5 trigonal bipyramids, and a faceface with one TaCo2Se3 trigonal bipyramid. There are a spread of Ta–Se bond distances ranging from 2.60–2.80 Å. Co is bonded in a 9-coordinate geometry to nine Ta atoms. There are eight inequivalent Se sites. In the first Se site, Se is bonded in a pentagonal planar geometry to five Ta atoms. In the second Se site, Se is bonded in a distorted pentagonal planar geometry to five Ta atoms. In the third Se site, Se is bonded in a distorted T-shaped geometry to three Ta atoms. In the fourth Se site, Se is bonded in a 3-coordinate geometry to three Ta atoms. In the fifth Se site, Se is bonded in a 4-coordinate geometry to four Ta atoms. In the sixth Se site, Se is bonded in a 5-coordinate geometry to five Ta atoms. In the seventh Se site, Se is bonded in a 4-coordinate geometry to four Ta atoms. In the eighth Se site, Se is bonded in a 4-coordinate geometry to four Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaNi by Materials Project

TaNi is Frank-Kasper $\mu$ Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are seven inequivalent Ta sites. In the first Ta site, Ta is bonded in a 9-coordinate geometry to seven Ta and nine equivalent Ni atoms. There are a spread of Ta–Ta bond distances ranging from 2.82–2.89 Å. There are three shorter (2.77 Å) and six longer (3.01 Å) Ta–Ni bond lengths. In the second Ta site, Ta is bonded in a 6-coordinate geometry to four Ta and twelve Ni atoms. There are one shorter (2.81 Å) and three longer (2.89 Å) Ta–Ta bond lengths. There are a spread of Ta–Ni bond distances ranging from 2.73–2.98 Å. In the third Ta site, Ta is bonded in a 6-coordinate geometry to eight Ta and six equivalent Ni atoms. There are one shorter (2.61 Å) and six longer (3.12 Å) Ta–Ta bond lengths. All Ta–Ni bond lengths are 2.67 Å. In the fourth Ta site, Ta is bonded in a 8-coordinate geometry to eight Ta and six equivalent Ni atoms. All Ta–Ta bond lengths are 3.10 Å. All Ta–Ni bond lengths are 2.68 Å. In the fifth Ta site, Ta is bonded in a 6-coordinate geometry to six Ta and six Ni atoms. There are three shorter (2.77 Å) and three longer (2.78 Å) Ta–Ni bond lengths. In the sixth Ta site, Ta is bonded in a 6-coordinate geometry to six Ta and six Ni atoms. There are three shorter (2.76 Å) and three longer (2.77 Å) Ta–Ni bond lengths. In the seventh Ta site, Ta is bonded in a 6-coordinate geometry to six equivalent Ta and six equivalent Ni atoms. All Ta–Ni bond lengths are 2.53 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to seven Ta and five Ni atoms to form NiTa7Ni5 cuboctahedra that share corners with fifteen NiTa7Ni5 cuboctahedra, edges with five NiTa8Ni4 cuboctahedra, and faces with thirteen NiTa7Ni5 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.44–2.47 Å. In the second Ni site, Ni is bonded to eight Ta and four equivalent Ni atoms to form distorted NiTa8Ni4 cuboctahedra that share corners with thirteen NiTa7Ni5 cuboctahedra, edges with five NiTa8Ni4 cuboctahedra, and faces with ten equivalent NiTa8Ni4 cuboctahedra. There are two shorter (2.40 Å) and two longer (2.49 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to six equivalent Ta and six equivalent Ni atoms to form NiTa6Ni6 cuboctahedra that share corners with twelve equivalent NiTa7Ni5 cuboctahedra, edges with six equivalent NiTa6Ni6 cuboctahedra, and faces with eighteen equivalent NiTa7Ni5 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta6Cr3Ni3C2 by Materials Project

Ta6Cr3Ni3C2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded in a 2-coordinate geometry to four Cr, two equivalent Ni, and two equivalent C atoms. There are two shorter (2.84 Å) and two longer (2.89 Å) Ta–Cr bond lengths. Both Ta–Ni bond lengths are 2.75 Å. Both Ta–C bond lengths are 2.20 Å. In the second Ta site, Ta is bonded in a 2-coordinate geometry to two equivalent Cr, four Ni, and two equivalent C atoms. Both Ta–Cr bond lengths are 2.91 Å. There are two shorter (2.78 Å) and two longer (2.89 Å) Ta–Ni bond lengths. Both Ta–C bond lengths are 2.15 Å. In the third Ta site, Ta is bonded in a 2-coordinate geometry to three Cr, three Ni, and two C atoms. There are two shorter (2.88 Å) and one longer (2.91 Å) Ta–Cr bond lengths. There are two shorter (2.77 Å) and one longer (2.90 Å) Ta–Ni bond lengths. Both Ta–C bond lengths are 2.17 Å. In the fourth Ta site, Ta is bonded in a distorted bent 150 degrees geometry to two equivalent Cr, four Ni, and two equivalent C atoms. Both Ta–Cr bond lengths are 2.92 Å. There are two shorter (2.76 Å) and two longer (2.92 Å) Ta–Ni bond lengths. Both Ta–C bond lengths are 2.16 Å. In the fifth Ta site, Ta is bonded in a distorted bent 150 degrees geometry to four Cr, two equivalent Ni, and two equivalent C atoms. There are two shorter (2.82 Å) and two longer (2.90 Å) Ta–Cr bond lengths. Both Ta–Ni bond lengths are 2.89 Å. Both Ta–C bond lengths are 2.16 Å. In the sixth Ta site, Ta is bonded in a 2-coordinate geometry to three Cr, three Ni, and two C atoms. There are a spread of Ta–Cr bond distances ranging from 2.81–2.91 Å. There are a spread of Ta–Ni bond distances ranging from 2.77–2.91 Å. There are one shorter (2.16 Å) and one longer (2.17 Å) Ta–C bond lengths. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six Ta, one Cr, and five Ni atoms to form distorted CrTa6CrNi5 cuboctahedra that share corners with three equivalent CrTa6Cr4Ni2 cuboctahedra, edges with six CTa6 octahedra, and faces with eight CrTa6CrNi5 cuboctahedra. The Cr–Cr bond length is 2.45 Å. There are three shorter (2.43 Å) and two longer (2.47 Å) Cr–Ni bond lengths. In the second Cr site, Cr is bonded to six Ta, two equivalent Cr, and four Ni atoms to form distorted CrTa6Cr2Ni4 cuboctahedra that share edges with six CTa6 octahedra and faces with eight CrTa6CrNi5 cuboctahedra. Both Cr–Cr bond lengths are 2.41 Å. There are one shorter (2.45 Å) and three longer (2.46 Å) Cr–Ni bond lengths. In the third Cr site, Cr is bonded to six Ta, four Cr, and two equivalent Ni atoms to form distorted CrTa6Cr4Ni2 cuboctahedra that share corners with four CrTa6CrNi5 cuboctahedra, corners with three equivalent CTa6 octahedra, faces with five CrTa6CrNi5 cuboctahedra, and faces with three CTa6 octahedra. The corner-sharing octahedra tilt angles range from 43–44°. The Cr–Cr bond length is 2.50 Å. Both Cr–Ni bond lengths are 2.52 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to six Ta, five Cr, and one Ni atom. The Ni–Ni bond length is 2.54 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to six Ta, three Cr, and three Ni atoms. There are two shorter (2.56 Å) and one longer (2.58 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a 12-coordinate geometry to six Ta, three Cr, and three Ni atoms. The Ni–Ni bond length is 2.55 Å. There are two inequivalent C sites. In the first C site, C is bonded to six Ta atoms to form CTa6 octahedra that share corners with three equivalent CrTa6Cr4Ni2 cuboctahedra, corners with six CTa6 octahedra, edges with six CrTa6CrNi5 cuboctahedra, and a faceface with one CrTa6Cr4Ni2 cuboctahedra. The corner-sharing octahedra tilt angles range from 42–44°. In the second C site, C is bonded to six Ta atoms to form CTa6 octahedra that share corners with six CTa6 octahedra, edges with six CrTa6CrNi5 cuboctahedra, and faces with two equivalent CrTa6Cr4Ni2 cuboctahedra. The corner-sharing octahedra tilt angles range from 42–43°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K6Ta11O30 by Materials Project

K6Ta11O30 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.88–3.08 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to thirteen O2- atoms. There are a spread of K–O bond distances ranging from 2.95–3.38 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.75 Å) and two longer (2.97 Å) K–O bond lengths. In the fourth K1+ site, K1+ is bonded to twelve O2- atoms to form distorted KO12 cuboctahedra that share faces with two equivalent KO12 cuboctahedra and faces with eight TaO6 octahedra. There are a spread of K–O bond distances ranging from 2.71–3.27 Å. There are seven inequivalent Ta+4.91+ sites. In the first Ta+4.91+ site, Ta+4.91+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with six TaO6 octahedra and faces with two equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–27°. There are a spread of Ta–O bond distances ranging from 1.85–2.15 Å. In the second Ta+4.91+ site, Ta+4.91+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–39°. There are a spread of Ta–O bond distances ranging from 1.94–2.10 Å. In the third Ta+4.91+ site, Ta+4.91+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–35°. There are a spread of Ta–O bond distances ranging from 1.94–2.19 Å. In the fourth Ta+4.91+ site, Ta+4.91+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–35°. There are a spread of Ta–O bond distances ranging from 1.86–2.22 Å. In the fifth Ta+4.91+ site, Ta+4.91+ is bonded to six O2- atoms to form distorted corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–39°. There are a spread of Ta–O bond distances ranging from 1.84–2.16 Å. In the sixth Ta+4.91+ site, Ta+4.91+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–32°. There are a spread of Ta–O bond distances ranging from 1.95–2.07 Å. In the seventh Ta+4.91+ site, Ta+4.91+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Ta–O bond distances ranging from 2.02–2.60 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and four Ta+4.91+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent Ta+4.91+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Ta+4.91+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ta+4.91+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two K1+ and two equivalent Ta+4.91+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Ta+4.91+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Ta+4.91+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two Ta+4.91+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two Ta+4.91+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Ta+4.91+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two Ta+4.91+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+ and two Ta+4.91+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Ta+4.91+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Ta+4.91+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to two K1+ and two equivalent Ta+4.91+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to one K1+ and two equivalent Ta+4.91+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Ta+4.91+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta6Cr3Cu3C2 by Materials Project

Ta6Cr3Cu3C2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded in a 2-coordinate geometry to four Cr, two equivalent Cu, and two equivalent C atoms. There are two shorter (2.80 Å) and two longer (2.95 Å) Ta–Cr bond lengths. Both Ta–Cu bond lengths are 2.74 Å. Both Ta–C bond lengths are 2.21 Å. In the second Ta site, Ta is bonded in a distorted bent 150 degrees geometry to two equivalent Cr, four Cu, and two equivalent C atoms. Both Ta–Cr bond lengths are 3.00 Å. There are two shorter (2.77 Å) and two longer (2.90 Å) Ta–Cu bond lengths. Both Ta–C bond lengths are 2.15 Å. In the third Ta site, Ta is bonded in a 2-coordinate geometry to three Cr, three Cu, and two C atoms. There are a spread of Ta–Cr bond distances ranging from 2.86–2.94 Å. There are a spread of Ta–Cu bond distances ranging from 2.75–2.92 Å. There are one shorter (2.17 Å) and one longer (2.19 Å) Ta–C bond lengths. In the fourth Ta site, Ta is bonded in a distorted bent 150 degrees geometry to two equivalent Cr, four Cu, and two equivalent C atoms. Both Ta–Cr bond lengths are 3.01 Å. There are two shorter (2.74 Å) and two longer (2.92 Å) Ta–Cu bond lengths. Both Ta–C bond lengths are 2.18 Å. In the fifth Ta site, Ta is bonded in a distorted bent 150 degrees geometry to four Cr, two equivalent Cu, and two equivalent C atoms. There are two shorter (2.84 Å) and two longer (2.87 Å) Ta–Cr bond lengths. Both Ta–Cu bond lengths are 2.92 Å. Both Ta–C bond lengths are 2.17 Å. In the sixth Ta site, Ta is bonded in a distorted bent 150 degrees geometry to three Cr, three Cu, and two C atoms. There are a spread of Ta–Cr bond distances ranging from 2.83–2.97 Å. There are a spread of Ta–Cu bond distances ranging from 2.75–2.94 Å. There are one shorter (2.17 Å) and one longer (2.18 Å) Ta–C bond lengths. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six Ta, one Cr, and five Cu atoms to form distorted CrTa6CrCu5 cuboctahedra that share corners with three equivalent CrTa6Cr4Cu2 cuboctahedra, edges with six CTa6 octahedra, and faces with eight CrTa6CrCu5 cuboctahedra. The Cr–Cr bond length is 2.37 Å. There are a spread of Cr–Cu bond distances ranging from 2.47–2.53 Å. In the second Cr site, Cr is bonded to six Ta, two equivalent Cr, and four Cu atoms to form distorted CrTa6Cr2Cu4 cuboctahedra that share edges with six CTa6 octahedra and faces with eight CrTa6CrCu5 cuboctahedra. Both Cr–Cr bond lengths are 2.34 Å. There are a spread of Cr–Cu bond distances ranging from 2.48–2.58 Å. In the third Cr site, Cr is bonded to six Ta, four Cr, and two equivalent Cu atoms to form CrTa6Cr4Cu2 cuboctahedra that share corners with four CrTa6CrCu5 cuboctahedra, corners with three equivalent CTa6 octahedra, faces with five CrTa6CrCu5 cuboctahedra, and faces with three CTa6 octahedra. The corner-sharing octahedra tilt angles range from 43–44°. The Cr–Cr bond length is 2.50 Å. Both Cr–Cu bond lengths are 2.57 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to six Ta, five Cr, and one Cu atom. The Cu–Cu bond length is 2.64 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to six Ta, three Cr, and three Cu atoms. There are two shorter (2.65 Å) and one longer (2.66 Å) Cu–Cu bond lengths. In the third Cu site, Cu is bonded in a 12-coordinate geometry to six Ta, three Cr, and three Cu atoms. The Cu–Cu bond length is 2.63 Å. There are two inequivalent C sites. In the first C site, C is bonded to six Ta atoms to form CTa6 octahedra that share corners with three equivalent CrTa6Cr4Cu2 cuboctahedra, corners with six CTa6 octahedra, edges with six CrTa6CrCu5 cuboctahedra, and a faceface with one CrTa6Cr4Cu2 cuboctahedra. The corner-sharing octahedra tilt angles range from 41–44°. In the second C site, C is bonded to six Ta atoms to form CTa6 octahedra that share corners with six CTa6 octahedra, edges with six CrTa6CrCu5 cuboctahedra, and faces with two equivalent CrTa6Cr4Cu2 cuboctahedra. The corner-sharing octahedra tilt angles range from 41–43°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3Os2 by Materials Project

Ta3Os2 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are seven inequivalent Ta sites. In the first Ta site, Ta is bonded in a 6-coordinate geometry to three Ta and seven Os atoms. There are two shorter (2.74 Å) and one longer (2.88 Å) Ta–Ta bond lengths. There are a spread of Ta–Os bond distances ranging from 2.92–3.29 Å. In the second Ta site, Ta is bonded in a 6-coordinate geometry to three Ta and eight Os atoms. There are two shorter (2.75 Å) and one longer (2.84 Å) Ta–Ta bond lengths. There are a spread of Ta–Os bond distances ranging from 2.85–3.19 Å. In the third Ta site, Ta is bonded in a 4-coordinate geometry to one Ta and four Os atoms. There are a spread of Ta–Os bond distances ranging from 2.79–2.86 Å. In the fourth Ta site, Ta is bonded in a 4-coordinate geometry to one Ta and four Os atoms. There are a spread of Ta–Os bond distances ranging from 2.79–2.85 Å. In the fifth Ta site, Ta is bonded in a 7-coordinate geometry to two equivalent Ta and five Os atoms. There are one shorter (2.53 Å) and one longer (2.54 Å) Ta–Ta bond lengths. There are a spread of Ta–Os bond distances ranging from 2.85–2.90 Å. In the sixth Ta site, Ta is bonded in a 2-coordinate geometry to seven Os atoms. There are a spread of Ta–Os bond distances ranging from 2.53–2.89 Å. In the seventh Ta site, Ta is bonded in a 7-coordinate geometry to two equivalent Ta and five Os atoms. There are a spread of Ta–Os bond distances ranging from 2.84–2.90 Å. There are five inequivalent Os sites. In the first Os site, Os is bonded to six Ta and six Os atoms to form distorted OsTa6Os6 cuboctahedra that share corners with sixteen OsTa9Os3 cuboctahedra, edges with two equivalent OsTa6Os6 cuboctahedra, and faces with four equivalent OsTa9Os3 cuboctahedra. There are four shorter (2.63 Å) and two longer (2.81 Å) Os–Os bond lengths. In the second Os site, Os is bonded to eight Ta and four equivalent Os atoms to form OsTa8Os4 cuboctahedra that share corners with sixteen OsTa9Os3 cuboctahedra, edges with two equivalent OsTa8Os4 cuboctahedra, and faces with four equivalent OsTa9Os3 cuboctahedra. All Os–Os bond lengths are 2.66 Å. In the third Os site, Os is bonded to nine Ta and three Os atoms to form distorted OsTa9Os3 cuboctahedra that share corners with eleven OsTa8Os4 cuboctahedra, edges with three equivalent OsTa9Os3 cuboctahedra, and faces with seven OsTa6Os6 cuboctahedra. There are one shorter (2.69 Å) and one longer (2.86 Å) Os–Os bond lengths. In the fourth Os site, Os is bonded to nine Ta and three Os atoms to form distorted OsTa9Os3 cuboctahedra that share corners with eleven OsTa6Os6 cuboctahedra, edges with three equivalent OsTa9Os3 cuboctahedra, and faces with seven OsTa8Os4 cuboctahedra. There are one shorter (2.65 Å) and one longer (2.84 Å) Os–Os bond lengths. In the fifth Os site, Os is bonded in a distorted linear geometry to five Ta and five Os atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta6Cr3Fe3C2 by Materials Project

Ta6Cr3Fe3C2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded in a 2-coordinate geometry to four Cr, two equivalent Fe, and two equivalent C atoms. There are two shorter (2.88 Å) and two longer (2.89 Å) Ta–Cr bond lengths. Both Ta–Fe bond lengths are 2.81 Å. Both Ta–C bond lengths are 2.19 Å. In the second Ta site, Ta is bonded in a distorted bent 150 degrees geometry to two equivalent Cr, four Fe, and two equivalent C atoms. Both Ta–Cr bond lengths are 2.89 Å. There are two shorter (2.83 Å) and two longer (2.87 Å) Ta–Fe bond lengths. Both Ta–C bond lengths are 2.16 Å. In the third Ta site, Ta is bonded in a distorted bent 150 degrees geometry to three Cr, three Fe, and two C atoms. There are one shorter (2.88 Å) and two longer (2.89 Å) Ta–Cr bond lengths. There are a spread of Ta–Fe bond distances ranging from 2.81–2.90 Å. There are one shorter (2.17 Å) and one longer (2.18 Å) Ta–C bond lengths. In the fourth Ta site, Ta is bonded in a 2-coordinate geometry to two equivalent Cr, four Fe, and two equivalent C atoms. Both Ta–Cr bond lengths are 2.88 Å. There are two shorter (2.79 Å) and two longer (2.89 Å) Ta–Fe bond lengths. Both Ta–C bond lengths are 2.17 Å. In the fifth Ta site, Ta is bonded in a distorted bent 150 degrees geometry to four Cr, two equivalent Fe, and two equivalent C atoms. There are two shorter (2.80 Å) and two longer (2.89 Å) Ta–Cr bond lengths. Both Ta–Fe bond lengths are 2.89 Å. Both Ta–C bond lengths are 2.18 Å. In the sixth Ta site, Ta is bonded in a 2-coordinate geometry to three Cr, three Fe, and two C atoms. There are a spread of Ta–Cr bond distances ranging from 2.81–2.89 Å. There are one shorter (2.78 Å) and two longer (2.89 Å) Ta–Fe bond lengths. Both Ta–C bond lengths are 2.17 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six Ta, one Cr, and five Fe atoms to form distorted CrTa6CrFe5 cuboctahedra that share corners with three equivalent CrTa6Cr4Fe2 cuboctahedra, corners with three equivalent FeTa6Cr3Fe3 cuboctahedra, edges with six CTa6 octahedra, faces with four FeTa6Cr3Fe3 cuboctahedra, and faces with eight CrTa6CrFe5 cuboctahedra. The Cr–Cr bond length is 2.45 Å. There are a spread of Cr–Fe bond distances ranging from 2.42–2.45 Å. In the second Cr site, Cr is bonded to six Ta, two equivalent Cr, and four Fe atoms to form distorted CrTa6Cr2Fe4 cuboctahedra that share corners with three equivalent FeTa6Cr3Fe3 cuboctahedra, edges with six CTa6 octahedra, faces with four FeTa6Cr3Fe3 cuboctahedra, and faces with eight CrTa6CrFe5 cuboctahedra. Both Cr–Cr bond lengths are 2.45 Å. There are a spread of Cr–Fe bond distances ranging from 2.42–2.47 Å. In the third Cr site, Cr is bonded to six Ta, four Cr, and two equivalent Fe atoms to form distorted CrTa6Cr4Fe2 cuboctahedra that share corners with three equivalent FeTa6Cr3Fe3 cuboctahedra, corners with four CrTa6CrFe5 cuboctahedra, corners with three equivalent CTa6 octahedra, faces with five CrTa6CrFe5 cuboctahedra, faces with six FeTa6Cr3Fe3 cuboctahedra, and faces with three CTa6 octahedra. The corner-sharing octahedral tilt angles are 43°. The Cr–Cr bond length is 2.52 Å. Both Cr–Fe bond lengths are 2.53 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to six Ta, five Cr, and one Fe atom. The Fe–Fe bond length is 2.52 Å. In the second Fe site, Fe is bonded to six Ta, three Cr, and three Fe atoms to form distorted FeTa6Cr3Fe3 cuboctahedra that share corners with three FeTa6Cr3Fe3 cuboctahedra, corners with six CrTa6CrFe5 cuboctahedra, corners with three equivalent CTa6 octahedra, faces with three FeTa6Cr3Fe3 cuboctahedra, faces with six CrTa6CrFe5 cuboctahedra, and faces with three CTa6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are one shorter (2.46 Å) and two longer (2.47 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to six Ta, three Cr, and three Fe atoms to form distorted FeTa6Cr3Fe3 cuboctahedra that share corners with three equivalent CrTa6Cr2Fe4 cuboctahedra, corners with three FeTa6Cr3Fe3 cuboctahedra, corners with three equivalent CTa6 octahedra, faces with three FeTa6Cr3Fe3 cuboctahedra, faces with eight CrTa6CrFe5 cuboctahedra, and faces with three CTa6 octahedra. The corner-sharing octahedral tilt angles are 43°. The Fe–Fe bond length is 2.47 Å. There are two inequivalent C sites. In the first C site, C is bonded to six Ta atoms to form CTa6 octahedra that share corners with three equivalent CrTa6Cr4Fe2 cuboctahedra, corners with three equivalent FeTa6Cr3Fe3 cuboctahedra, corners with six CTa6 octahedra, edges with six CrTa6CrFe5 cuboctahedra, a faceface with one CrTa6Cr4Fe2 cuboctahedra, and faces with three FeTa6Cr3Fe3 cuboctahedra. The corner-sharing octahedral tilt angles are 43°. In the second C site, C is bonded to six Ta atoms to form CTa6 octahedra that share corners with three equivalent FeTa6Cr3Fe3 cuboctahedra, corners with six CTa6 octahedra, edges with six CrTa6CrFe5 cuboctahedra, faces with two equivalent CrTa6Cr4Fe2 cuboctahedra, and faces with three FeTa6Cr3Fe3 cuboctahedra. The corner-sharing octahedral tilt angles are 43°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta6Cr3Co3C2 by Materials Project

Ta6Cr3Co3C2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded in a 2-coordinate geometry to four Cr, two equivalent Co, and two equivalent C atoms. There are two shorter (2.87 Å) and two longer (2.88 Å) Ta–Cr bond lengths. Both Ta–Co bond lengths are 2.80 Å. Both Ta–C bond lengths are 2.18 Å. In the second Ta site, Ta is bonded in a 2-coordinate geometry to two equivalent Cr, four Co, and two equivalent C atoms. Both Ta–Cr bond lengths are 2.86 Å. There are two shorter (2.82 Å) and two longer (2.86 Å) Ta–Co bond lengths. Both Ta–C bond lengths are 2.16 Å. In the third Ta site, Ta is bonded in a 2-coordinate geometry to three Cr, three Co, and two C atoms. There are one shorter (2.87 Å) and two longer (2.88 Å) Ta–Cr bond lengths. There are a spread of Ta–Co bond distances ranging from 2.80–2.89 Å. Both Ta–C bond lengths are 2.17 Å. In the fourth Ta site, Ta is bonded in a 2-coordinate geometry to two equivalent Cr, four Co, and two equivalent C atoms. Both Ta–Cr bond lengths are 2.86 Å. There are two shorter (2.79 Å) and two longer (2.89 Å) Ta–Co bond lengths. Both Ta–C bond lengths are 2.17 Å. In the fifth Ta site, Ta is bonded in a distorted bent 150 degrees geometry to four Cr, two equivalent Co, and two equivalent C atoms. There are two shorter (2.81 Å) and two longer (2.90 Å) Ta–Cr bond lengths. Both Ta–Co bond lengths are 2.88 Å. Both Ta–C bond lengths are 2.17 Å. In the sixth Ta site, Ta is bonded in a 2-coordinate geometry to three Cr, three Co, and two C atoms. There are a spread of Ta–Cr bond distances ranging from 2.81–2.89 Å. There are one shorter (2.78 Å) and two longer (2.89 Å) Ta–Co bond lengths. Both Ta–C bond lengths are 2.17 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six Ta, one Cr, and five Co atoms to form distorted CrTa6CrCo5 cuboctahedra that share corners with three equivalent CrTa6Cr4Co2 cuboctahedra, corners with three equivalent CoTa6Cr3Co3 cuboctahedra, edges with six CTa6 octahedra, faces with two equivalent CoTa6Cr3Co3 cuboctahedra, and faces with eight CrTa6CrCo5 cuboctahedra. The Cr–Cr bond length is 2.45 Å. There are a spread of Cr–Co bond distances ranging from 2.40–2.45 Å. In the second Cr site, Cr is bonded to six Ta, two equivalent Cr, and four Co atoms to form distorted CrTa6Cr2Co4 cuboctahedra that share edges with six CTa6 octahedra, faces with two equivalent CoTa6Cr3Co3 cuboctahedra, and faces with eight CrTa6CrCo5 cuboctahedra. Both Cr–Cr bond lengths are 2.45 Å. There are a spread of Cr–Co bond distances ranging from 2.40–2.47 Å. In the third Cr site, Cr is bonded to six Ta, four Cr, and two equivalent Co atoms to form distorted CrTa6Cr4Co2 cuboctahedra that share corners with three equivalent CoTa6Cr3Co3 cuboctahedra, corners with four CrTa6CrCo5 cuboctahedra, corners with three equivalent CTa6 octahedra, faces with two equivalent CoTa6Cr3Co3 cuboctahedra, faces with five CrTa6CrCo5 cuboctahedra, and faces with three CTa6 octahedra. The corner-sharing octahedra tilt angles range from 42–43°. The Cr–Cr bond length is 2.49 Å. Both Cr–Co bond lengths are 2.50 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to six Ta, five Cr, and one Co atom. The Co–Co bond length is 2.49 Å. In the second Co site, Co is bonded to six Ta, three Cr, and three Co atoms to form distorted CoTa6Cr3Co3 cuboctahedra that share a cornercorner with one CoTa6Cr3Co3 cuboctahedra, corners with six CrTa6CrCo5 cuboctahedra, corners with three equivalent CTa6 octahedra, a faceface with one CoTa6Cr3Co3 cuboctahedra, faces with six CrTa6CrCo5 cuboctahedra, and faces with three CTa6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are one shorter (2.46 Å) and two longer (2.47 Å) Co–Co bond lengths. In the third Co site, Co is bonded in a 12-coordinate geometry to six Ta, three Cr, and three Co atoms. The Co–Co bond length is 2.49 Å. There are two inequivalent C sites. In the first C site, C is bonded to six Ta atoms to form CTa6 octahedra that share corners with three equivalent CrTa6Cr4Co2 cuboctahedra, corners with three equivalent CoTa6Cr3Co3 cuboctahedra, corners with six CTa6 octahedra, edges with six CrTa6CrCo5 cuboctahedra, a faceface with one CrTa6Cr4Co2 cuboctahedra, and a faceface with one CoTa6Cr3Co3 cuboctahedra. The corner-sharing octahedra tilt angles range from 43–44°. In the second C site, C is bonded to six Ta atoms to form CTa6 octahedra that share corners with six CTa6 octahedra, edges with six CrTa6CrCo5 cuboctahedra, faces with two equivalent CrTa6Cr4Co2 cuboctahedra, and faces with two equivalent CoTa6Cr3Co3 cuboctahedra. The corner-sharing octahedra tilt angles range from 43–44°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta6V3Co3C2 by Materials Project

Ta6V3Co3C2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded in a 2-coordinate geometry to four V, two equivalent Co, and two equivalent C atoms. There are two shorter (2.93 Å) and two longer (2.95 Å) Ta–V bond lengths. Both Ta–Co bond lengths are 2.79 Å. Both Ta–C bond lengths are 2.20 Å. In the second Ta site, Ta is bonded in a distorted bent 150 degrees geometry to two equivalent V, four Co, and two equivalent C atoms. Both Ta–V bond lengths are 2.91 Å. There are two shorter (2.81 Å) and two longer (2.93 Å) Ta–Co bond lengths. Both Ta–C bond lengths are 2.16 Å. In the third Ta site, Ta is bonded in a distorted bent 150 degrees geometry to three V, three Co, and two C atoms. There are a spread of Ta–V bond distances ranging from 2.92–2.95 Å. There are a spread of Ta–Co bond distances ranging from 2.79–2.95 Å. There are one shorter (2.18 Å) and one longer (2.19 Å) Ta–C bond lengths. In the fourth Ta site, Ta is bonded in a distorted bent 150 degrees geometry to two equivalent V, four Co, and two equivalent C atoms. Both Ta–V bond lengths are 2.91 Å. There are two shorter (2.79 Å) and two longer (2.96 Å) Ta–Co bond lengths. Both Ta–C bond lengths are 2.16 Å. In the fifth Ta site, Ta is bonded in a distorted bent 150 degrees geometry to four V, two equivalent Co, and two equivalent C atoms. There are two shorter (2.78 Å) and two longer (2.96 Å) Ta–V bond lengths. Both Ta–Co bond lengths are 2.92 Å. Both Ta–C bond lengths are 2.19 Å. In the sixth Ta site, Ta is bonded in a distorted bent 150 degrees geometry to three V, three Co, and two C atoms. There are a spread of Ta–V bond distances ranging from 2.77–2.94 Å. There are a spread of Ta–Co bond distances ranging from 2.79–2.95 Å. Both Ta–C bond lengths are 2.17 Å. There are three inequivalent V sites. In the first V site, V is bonded to six Ta, one V, and five Co atoms to form distorted VTa6VCo5 cuboctahedra that share corners with three equivalent VTa6V4Co2 cuboctahedra, edges with six CTa6 octahedra, and faces with eight VTa6VCo5 cuboctahedra. The V–V bond length is 2.52 Å. There are a spread of V–Co bond distances ranging from 2.41–2.48 Å. In the second V site, V is bonded to six Ta, two equivalent V, and four Co atoms to form distorted VTa6V2Co4 cuboctahedra that share edges with six CTa6 octahedra and faces with eight VTa6VCo5 cuboctahedra. Both V–V bond lengths are 2.54 Å. There are a spread of V–Co bond distances ranging from 2.40–2.53 Å. In the third V site, V is bonded to six Ta, four V, and two equivalent Co atoms to form distorted VTa6V4Co2 cuboctahedra that share corners with four VTa6VCo5 cuboctahedra, corners with three equivalent CTa6 octahedra, faces with five VTa6VCo5 cuboctahedra, and faces with three CTa6 octahedra. The corner-sharing octahedra tilt angles range from 42–44°. The V–V bond length is 2.62 Å. Both V–Co bond lengths are 2.61 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to six Ta, five V, and one Co atom. The Co–Co bond length is 2.58 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to six Ta, three V, and three Co atoms. All Co–Co bond lengths are 2.56 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to six Ta, three V, and three Co atoms. The Co–Co bond length is 2.57 Å. There are two inequivalent C sites. In the first C site, C is bonded to six Ta atoms to form CTa6 octahedra that share corners with three equivalent VTa6V4Co2 cuboctahedra, corners with six CTa6 octahedra, edges with six VTa6VCo5 cuboctahedra, and a faceface with one VTa6V4Co2 cuboctahedra. The corner-sharing octahedra tilt angles range from 41–42°. In the second C site, C is bonded to six Ta atoms to form CTa6 octahedra that share corners with six CTa6 octahedra, edges with six VTa6VCo5 cuboctahedra, and faces with two equivalent VTa6V4Co2 cuboctahedra. The corner-sharing octahedra tilt angles range from 41–43°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta6V3Fe3C2 by Materials Project

Ta6V3Fe3C2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded in a distorted bent 150 degrees geometry to two equivalent V, four Fe, and two equivalent C atoms. Both Ta–V bond lengths are 2.81 Å. There are two shorter (2.87 Å) and two longer (2.89 Å) Ta–Fe bond lengths. Both Ta–C bond lengths are 2.17 Å. In the second Ta site, Ta is bonded in a distorted bent 150 degrees geometry to four V, two equivalent Fe, and two equivalent C atoms. There are two shorter (2.78 Å) and two longer (2.99 Å) Ta–V bond lengths. Both Ta–Fe bond lengths are 2.92 Å. Both Ta–C bond lengths are 2.19 Å. In the third Ta site, Ta is bonded in a distorted bent 150 degrees geometry to three V, three Fe, and two C atoms. There are a spread of Ta–V bond distances ranging from 2.78–2.92 Å. There are a spread of Ta–Fe bond distances ranging from 2.93–2.96 Å. Both Ta–C bond lengths are 2.18 Å. In the fourth Ta site, Ta is bonded in a distorted bent 150 degrees geometry to four V, two equivalent Fe, and two equivalent C atoms. There are two shorter (2.80 Å) and two longer (2.98 Å) Ta–V bond lengths. Both Ta–Fe bond lengths are 2.99 Å. Both Ta–C bond lengths are 2.18 Å. In the fifth Ta site, Ta is bonded in a distorted bent 150 degrees geometry to two equivalent V, four Fe, and two equivalent C atoms. Both Ta–V bond lengths are 2.93 Å. There are two shorter (2.78 Å) and two longer (2.94 Å) Ta–Fe bond lengths. Both Ta–C bond lengths are 2.18 Å. In the sixth Ta site, Ta is bonded in a distorted bent 150 degrees geometry to three V, three Fe, and two C atoms. There are one shorter (2.85 Å) and two longer (2.96 Å) Ta–V bond lengths. There are a spread of Ta–Fe bond distances ranging from 2.75–2.97 Å. There are one shorter (2.17 Å) and one longer (2.18 Å) Ta–C bond lengths. There are three inequivalent V sites. In the first V site, V is bonded to six Ta, one V, and five Fe atoms to form distorted VTa6VFe5 cuboctahedra that share a cornercorner with one VTa6VFe5 cuboctahedra, corners with five FeTa6V4Fe2 cuboctahedra, corners with three equivalent CTa6 octahedra, a faceface with one VTa6VFe5 cuboctahedra, faces with six FeTa6V5Fe cuboctahedra, and faces with three CTa6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. The V–V bond length is 2.57 Å. There are three shorter (2.45 Å) and two longer (2.58 Å) V–Fe bond lengths. In the second V site, V is bonded in a 12-coordinate geometry to six Ta, three V, and three Fe atoms. There are one shorter (2.58 Å) and two longer (2.59 Å) V–V bond lengths. There are two shorter (2.47 Å) and one longer (2.49 Å) V–Fe bond lengths. In the third V site, V is bonded in a 12-coordinate geometry to six Ta, three V, and three Fe atoms. The V–V bond length is 2.57 Å. There are one shorter (2.46 Å) and two longer (2.48 Å) V–Fe bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six Ta, five V, and one Fe atom to form distorted FeTa6V5Fe cuboctahedra that share corners with three equivalent FeTa6V2Fe4 cuboctahedra, edges with six CTa6 octahedra, faces with two equivalent VTa6VFe5 cuboctahedra, and faces with eight FeTa6V5Fe cuboctahedra. The Fe–Fe bond length is 2.50 Å. In the second Fe site, Fe is bonded to six Ta, four V, and two equivalent Fe atoms to form distorted FeTa6V4Fe2 cuboctahedra that share corners with three equivalent VTa6VFe5 cuboctahedra, edges with six CTa6 octahedra, faces with two equivalent VTa6VFe5 cuboctahedra, and faces with eight FeTa6V5Fe cuboctahedra. Both Fe–Fe bond lengths are 2.47 Å. In the third Fe site, Fe is bonded to six Ta, two equivalent V, and four Fe atoms to form distorted FeTa6V2Fe4 cuboctahedra that share corners with two equivalent VTa6VFe5 cuboctahedra, corners with four FeTa6V5Fe cuboctahedra, corners with three equivalent CTa6 octahedra, faces with two equivalent VTa6VFe5 cuboctahedra, faces with five FeTa6V5Fe cuboctahedra, and faces with three CTa6 octahedra. The corner-sharing octahedra tilt angles range from 41–42°. The Fe–Fe bond length is 2.59 Å. There are two inequivalent C sites. In the first C site, C is bonded to six Ta atoms to form CTa6 octahedra that share corners with three equivalent FeTa6V2Fe4 cuboctahedra, corners with six CTa6 octahedra, edges with six FeTa6V5Fe cuboctahedra, a faceface with one FeTa6V2Fe4 cuboctahedra, and faces with two equivalent VTa6VFe5 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–44°. In the second C site, C is bonded to six Ta atoms to form CTa6 octahedra that share corners with three equivalent VTa6VFe5 cuboctahedra, corners with six CTa6 octahedra, edges with six FeTa6V5Fe cuboctahedra, a faceface with one VTa6VFe5 cuboctahedra, and faces with two equivalent FeTa6V2Fe4 cuboctahedra. The corner-sharing octahedra tilt angles range from 40–42°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Ta9Ti7O42 by Materials Project

Ba6Ti7Ta9O42 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.21 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–2.86 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.23 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.22 Å. There are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four TaO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–41°. There are a spread of Ti–O bond distances ranging from 1.90–2.13 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with three TiO6 octahedra, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 18–44°. There are a spread of Ti–O bond distances ranging from 1.82–2.17 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with three TaO6 octahedra, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 20–44°. There are a spread of Ti–O bond distances ranging from 1.87–2.09 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra, corners with three TaO6 octahedra, and edges with two TaO6 octahedra. The corner-sharing octahedra tilt angles range from 19–44°. There are a spread of Ti–O bond distances ranging from 1.86–2.09 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra, corners with three TaO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 19–44°. There are a spread of Ti–O bond distances ranging from 1.90–2.13 Å. There are five inequivalent Ta+4.89+ sites. In the first Ta+4.89+ site, Ta+4.89+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four TaO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–42°. There are a spread of Ta–O bond distances ranging from 1.93–2.09 Å. In the second Ta+4.89+ site, Ta+4.89+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of Ta–O bond distances ranging from 1.97–2.04 Å. In the third Ta+4.89+ site, Ta+4.89+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three TiO6 octahedra and corners with three TaO6 octahedra. 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 fourth Ta+4.89+ site, Ta+4.89+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TiO6 octahedra, corners with three TaO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–43°. There are a spread of Ta–O bond distances ranging from 1.94–2.09 Å. In the fifth Ta+4.89+ site, Ta+4.89+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four TaO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–42°. There are a spread of Ta–O bond distances ranging from 1.92–2.09 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Ti4+, and two equivalent Ta+4.89+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti4+, and one Ta+4.89+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+, one Ti4+, and one Ta+4.89+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one Ti4+, and one Ta+4.89+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two equivalent Ti4+, and one Ta+4.89+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Ti4+, and two equivalent Ta+4.89+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti4+, and one Ta+4.89+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Ta+4.89+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+, one Ti4+, and one Ta+4.89+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Ta+4.89+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Ti4+, and one Ta+4.89+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Ta+4.89+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one Ti4+, and one Ta+4.89+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Ta+4.89+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Ti4+, and one Ta+4.89+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Ti4+, and two Ta+4.89+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Ti4+, and one Ta+4.89+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one Ti4+, and one Ta+4.89+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Ta+4.89+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Ti4+, and one Ta+4.89+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Ti4+, and one Ta+4.89+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+, one Ti4+, and one Ta+4.89+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Li2Ta9Ti7O42 by Materials Project

Li2Ba6Ti7Ta9O42 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.65 Å. In the second Li1+ site, Li1+ is bonded in a trigonal planar geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.71 Å. There are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.25 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–3.31 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.27 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.25 Å. There are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four TaO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–42°. There are a spread of Ti–O bond distances ranging from 1.92–2.14 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with three TiO6 octahedra, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 23–41°. There are a spread of Ti–O bond distances ranging from 1.87–2.12 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with three TaO6 octahedra, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 25–40°. There are a spread of Ti–O bond distances ranging from 1.93–2.11 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra, corners with three TaO6 octahedra, and edges with two TaO6 octahedra. The corner-sharing octahedra tilt angles range from 25–41°. There are a spread of Ti–O bond distances ranging from 1.93–2.13 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra, corners with three TaO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 24–43°. There are a spread of Ti–O bond distances ranging from 1.92–2.16 Å. There are five inequivalent Ta+4.67+ sites. In the first Ta+4.67+ site, Ta+4.67+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four TaO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–43°. There are a spread of Ta–O bond distances ranging from 1.95–2.12 Å. In the second Ta+4.67+ site, Ta+4.67+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Ta–O bond distances ranging from 1.97–2.06 Å. In the third Ta+4.67+ site, Ta+4.67+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three TiO6 octahedra and corners with three TaO6 octahedra. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of Ta–O bond distances ranging from 1.96–2.06 Å. In the fourth Ta+4.67+ site, Ta+4.67+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TiO6 octahedra, corners with three TaO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–43°. There are a spread of Ta–O bond distances ranging from 1.95–2.11 Å. In the fifth Ta+4.67+ site, Ta+4.67+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four TaO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–43°. There are a spread of Ta–O bond distances ranging from 1.94–2.12 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ba2+, and three Ti4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Ti4+, and two equivalent Ta+4.67+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, two equivalent Ba2+, and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti4+, and one Ta+4.67+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+, one Ti4+, and one Ta+4.67+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, two equivalent Ba2+, one Ti4+, and one Ta+4.67+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two equivalent Ti4+, and one Ta+4.67+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Ti4+, and two equivalent Ta+4.67+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti4+, and one Ta+4.67+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Ta+4.67+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti4+, and one Ta+4.67+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Ta+4.67+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+, one Ti4+, and one Ta+4.67+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Ta+4.67+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one Ti4+, and one Ta+4.67+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Ta+4.67+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, one Ba2+, two Ti4+, and one Ta+4.67+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Ti4+, and two Ta+4.67+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, two Ba2+, one Ti4+, and one Ta+4.67+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one Ti4+, and one Ta+4.67+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Ta+4.67+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ba2+, two Ti4+, and one Ta+4.67+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two Ti4+, and one Ta+4.67+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, two Ba2+, one Ti4+, and one Ta+4.67+ atom.

36 MATERIALS SCIENCE↗