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DOE OSTI2020

Materials Data on Ta6Co16Ge7 by Materials Project

Ta6Co16Ge7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ta is bonded in a 12-coordinate geometry to eight Co and four equivalent Ge atoms. There are four shorter (2.68 Å) and four longer (2.81 Å) Ta–Co bond lengths. All Ta–Ge bond lengths are 2.89 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 1-coordinate geometry to three equivalent Ta, six Co, and four Ge atoms. There are three shorter (2.56 Å) and three longer (2.70 Å) Co–Co bond lengths. There are one shorter (2.34 Å) and three longer (2.50 Å) Co–Ge bond lengths. In the second Co site, Co is bonded in a 6-coordinate geometry to three equivalent Ta, three equivalent Co, and three equivalent Ge atoms. All Co–Ge bond lengths are 2.32 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a body-centered cubic geometry to eight equivalent Co atoms. In the second Ge site, Ge is bonded to four equivalent Ta and eight Co atoms to form a mixture of distorted corner and face-sharing GeTa4Co8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta6Pb4O19 by Materials Project

Pb4Ta6O19 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six 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, edges with two equivalent PbO8 hexagonal bipyramids, and edges with two equivalent PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 34–42°. There are a spread of Ta–O bond distances ranging from 1.89–2.13 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra, edges with two PbO8 hexagonal bipyramids, and edges with two equivalent PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of Ta–O bond distances ranging from 1.98–2.02 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of Ta–O bond distances ranging from 1.99–2.02 Å. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 34–42°. There are a spread of Ta–O bond distances ranging from 1.94–2.03 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 edges with six PbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–42°. There are two shorter (2.00 Å) and four longer (2.01 Å) Ta–O bond lengths. In the sixth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–40°. There are two shorter (1.99 Å) and four longer (2.02 Å) Ta–O bond lengths. There are five inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.60–2.75 Å. In the second Pb2+ site, Pb2+ is bonded in a hexagonal planar geometry to six O2- atoms. There are four shorter (2.68 Å) and two longer (2.70 Å) Pb–O bond lengths. In the third Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share edges with three PbO8 hexagonal bipyramids and edges with six TaO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.14–2.83 Å. In the fourth Pb2+ site, Pb2+ is bonded to eight O2- atoms to form distorted PbO8 hexagonal bipyramids that share edges with four equivalent PbO8 hexagonal bipyramids, edges with two equivalent PbO7 hexagonal pyramids, and edges with six TaO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.43–2.80 Å. In the fifth Pb2+ site, Pb2+ is bonded to eight O2- atoms to form PbO8 hexagonal bipyramids that share edges with four PbO8 hexagonal bipyramids, edges with two equivalent PbO7 hexagonal pyramids, and edges with six TaO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.44–2.74 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ and one Pb2+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ta5+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ and one Pb2+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ and one Pb2+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ta5+ and two Pb2+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Ta5+ and two Pb2+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ta5+ and two equivalent Pb2+ atoms. In the eleventh O2- site, O2- is bonded to four Pb2+ atoms to form distorted corner-sharing OPb4 tetrahedra. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Ta5+ and two Pb2+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta5+ and two Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaTa2Ga2(CuO4)3 by Materials Project

CaTa2Ga2(CuO4)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share faces with four TaO6 octahedra and faces with four GaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.53–2.77 Å. In the second Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share faces with four TaO6 octahedra and faces with four GaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.63–2.67 Å. There are six inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent GaO6 octahedra, corners with four TaO6 octahedra, and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. There is two shorter (1.98 Å) and four longer (2.00 Å) Ta–O bond length. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with five GaO6 octahedra, and faces with two CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are a spread of Ta–O bond distances ranging from 1.96–2.07 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four GaO6 octahedra, and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are four shorter (1.99 Å) and two longer (2.01 Å) Ta–O bond lengths. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six GaO6 octahedra and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. There are two shorter (2.00 Å) and four longer (2.01 Å) Ta–O bond lengths. In the fifth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six GaO6 octahedra and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. There are two shorter (2.00 Å) and four longer (2.01 Å) Ta–O bond lengths. In the sixth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six GaO6 octahedra and faces with two CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Ta–O bond distances ranging from 1.99–2.01 Å. There are six inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is three shorter (1.99 Å) and one longer (2.00 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.03 Å. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.99 Å) and two longer (2.00 Å) Cu–O bond length. In the fourth Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.99 Å. In the fifth Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.00 Å. In the sixth Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.03 Å. There are six inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six TaO6 octahedra and faces with two CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are two shorter (2.01 Å) and four longer (2.02 Å) Ga–O bond lengths. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six TaO6 octahedra and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. There are two shorter (2.00 Å) and four longer (2.01 Å) Ga–O bond lengths. In the third Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four GaO6 octahedra, and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Ga–O bond distances ranging from 2.01–2.05 Å. In the fourth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share a cornercorner with one GaO6 octahedra, corners with five TaO6 octahedra, and faces with two CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Ga–O bond distances ranging from 1.96–2.06 Å. In the fifth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent GaO6 octahedra, corners with four TaO6 octahedra, and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Ga–O bond distances ranging from 2.00–2.03 Å. In the sixth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six TaO6 octahedra and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. There are two shorter (2.00 Å) and four longer (2.01 Å) Ga–O bond lengths. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, two Ta5+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Ta5+, and one Cu2+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Cu2+, and two Ga3+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Cu2+, and two Ga3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrTaNO2 by Materials Project

SrTaO2N is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to four N3- and eight O2- atoms to form SrN4O8 cuboctahedra that share corners with twelve SrN4O8 cuboctahedra, faces with six SrN4O8 cuboctahedra, and faces with eight TaN2O4 octahedra. There are two shorter (2.87 Å) and two longer (2.93 Å) Sr–N bond lengths. There are a spread of Sr–O bond distances ranging from 2.79–3.03 Å. In the second Sr2+ site, Sr2+ is bonded to two equivalent N3- and ten O2- atoms to form SrN2O10 cuboctahedra that share corners with twelve SrN4O8 cuboctahedra, faces with six SrN4O8 cuboctahedra, and faces with eight TaN2O4 octahedra. Both Sr–N bond lengths are 2.88 Å. There are a spread of Sr–O bond distances ranging from 2.77–3.02 Å. In the third Sr2+ site, Sr2+ is bonded to six N3- and six O2- atoms to form SrN6O6 cuboctahedra that share corners with twelve SrN4O8 cuboctahedra, faces with six SrN4O8 cuboctahedra, and faces with eight TaN2O4 octahedra. There are a spread of Sr–N bond distances ranging from 2.83–2.92 Å. There are a spread of Sr–O bond distances ranging from 2.80–3.05 Å. There are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to two N3- and four O2- atoms to form TaN2O4 octahedra that share corners with six TaN2O4 octahedra and faces with eight SrN4O8 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–12°. There is one shorter (1.97 Å) and one longer (2.00 Å) Ta–N bond length. There are a spread of Ta–O bond distances ranging from 2.02–2.13 Å. In the second Ta5+ site, Ta5+ is bonded to one N3- and five O2- atoms to form TaNO5 octahedra that share corners with six TaN2O4 octahedra and faces with eight SrN4O8 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–11°. The Ta–N bond length is 1.93 Å. There are a spread of Ta–O bond distances ranging from 2.01–2.17 Å. In the third Ta5+ site, Ta5+ is bonded to three N3- and three O2- atoms to form TaN3O3 octahedra that share corners with six TaN2O4 octahedra and faces with eight SrN4O8 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Ta–N bond distances ranging from 1.95–2.11 Å. There are two shorter (2.02 Å) and one longer (2.18 Å) Ta–O bond lengths. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to four Sr2+ and two Ta5+ atoms. In the second N3- site, N3- is bonded in a distorted linear geometry to four Sr2+ and two Ta5+ atoms. In the third N3- site, N3- is bonded in a distorted linear geometry to four Sr2+ and two Ta5+ atoms. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrTaNO2 by Materials Project

SrTaO2N crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to four N3- and eight O2- atoms to form SrN4O8 cuboctahedra that share corners with twelve SrN4O8 cuboctahedra, faces with six SrN4O8 cuboctahedra, and faces with eight TaN2O4 octahedra. There are two shorter (2.76 Å) and two longer (2.96 Å) Sr–N bond lengths. There are a spread of Sr–O bond distances ranging from 2.78–3.06 Å. In the second Sr2+ site, Sr2+ is bonded to four N3- and eight O2- atoms to form SrN4O8 cuboctahedra that share corners with twelve SrN4O8 cuboctahedra, faces with six SrN4O8 cuboctahedra, and faces with eight TaN2O4 octahedra. There are two shorter (2.79 Å) and two longer (3.02 Å) Sr–N bond lengths. There are a spread of Sr–O bond distances ranging from 2.73–2.97 Å. There are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to two N3- and four O2- atoms to form TaN2O4 octahedra that share corners with six TaN2O4 octahedra and faces with eight SrN4O8 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–15°. Both Ta–N bond lengths are 1.95 Å. There are two shorter (2.03 Å) and two longer (2.20 Å) Ta–O bond lengths. In the second Ta5+ site, Ta5+ is bonded to two equivalent N3- and four O2- atoms to form TaN2O4 octahedra that share corners with six TaN2O4 octahedra and faces with eight SrN4O8 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–15°. Both Ta–N bond lengths are 2.05 Å. There are two shorter (2.02 Å) and two longer (2.03 Å) Ta–O bond lengths. In the third Ta5+ site, Ta5+ is bonded to two equivalent N3- and four O2- atoms to form TaN2O4 octahedra that share corners with six TaN2O4 octahedra and faces with eight SrN4O8 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. Both Ta–N bond lengths are 2.05 Å. There are two shorter (2.02 Å) and two longer (2.03 Å) Ta–O bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to four Sr2+ and two Ta5+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th4Ta18O53 by Materials Project

Th4Ta18O53 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are four inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Th–O bond distances ranging from 2.26–2.67 Å. In the second Th4+ site, Th4+ is bonded to six O2- atoms to form distorted edge-sharing ThO6 octahedra. There are three shorter (2.29 Å) and three longer (2.34 Å) Th–O bond lengths. In the third Th4+ site, Th4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.24 Å) and three longer (2.47 Å) Th–O bond lengths. In the fourth Th4+ site, Th4+ is bonded to six O2- atoms to form distorted edge-sharing ThO6 octahedra. There are three shorter (2.29 Å) and three longer (2.34 Å) Th–O bond lengths. There are six inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to five O2- atoms to form distorted corner-sharing TaO5 trigonal bipyramids. There are a spread of Ta–O bond distances ranging from 1.84–2.01 Å. In the second Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.95–2.09 Å. In the third Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.90–2.11 Å. In the fourth Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.94–2.08 Å. In the fifth Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.90–2.10 Å. In the sixth Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.85–2.13 Å. There are twenty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Th4+ and one Ta5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Th4+ and one Ta5+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Th4+ and one Ta5+ atom. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Th4+ and one Ta5+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta5+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Th4+ and three equivalent Ta5+ atoms. In the eighteenth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YTa3O9 by Materials Project

YTa3O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Y–O bond distances ranging from 2.38–2.82 Å. In the second Y3+ site, Y3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Y–O bond distances ranging from 2.40–2.97 Å. There are six inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of Ta–O bond distances ranging from 1.91–2.07 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Ta–O bond distances ranging from 1.95–2.00 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 3–19°. There are a spread of Ta–O bond distances ranging from 1.90–2.13 Å. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Ta–O bond distances ranging from 1.95–1.99 Å. In the fifth Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 3–19°. There are a spread of Ta–O bond distances ranging from 1.89–2.12 Å. In the sixth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of Ta–O bond distances ranging from 1.91–2.07 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to one Y3+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Y3+ and two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and two Ta5+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and two Ta5+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ta5+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Y3+ and two Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and two Ta5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Y3+ and two Ta5+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and two Ta5+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and two Ta5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Y3+ and two Ta5+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and two Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdTa3O9 by Materials Project

NdTa3O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share corners with three NdO12 cuboctahedra, faces with two equivalent NdO12 cuboctahedra, and faces with eight TaO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.62–2.90 Å. In the second Nd3+ site, Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share corners with three NdO12 cuboctahedra, faces with two equivalent NdO12 cuboctahedra, and faces with eight TaO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.59–2.84 Å. There are six 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 faces with two NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Ta–O bond distances ranging from 1.97–2.00 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 faces with three NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–19°. There are a spread of Ta–O bond distances ranging from 1.90–2.11 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with three NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–19°. There are a spread of Ta–O bond distances ranging from 1.93–2.07 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 faces with two NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Ta–O bond distances ranging from 1.96–2.00 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 faces with three NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–18°. There are a spread of Ta–O bond distances ranging from 1.91–2.10 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 faces with three NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–18°. There are a spread of Ta–O bond distances ranging from 1.93–2.07 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Nd3+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Ta5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Nd3+ and two Ta5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three Nd3+ and two Ta5+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Ta5+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to one Nd3+ and two Ta5+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Ta5+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to one Nd3+ and two Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTa3O8 by Materials Project

LiTa3O8 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first 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 2.09–2.77 Å. In the second 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 1.89–2.38 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.12–2.78 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 1.96–2.68 Å. There are six 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 1–38°. There are a spread of Ta–O bond distances ranging from 1.95–2.10 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 16–37°. There are a spread of Ta–O bond distances ranging from 1.93–2.11 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 18–38°. There are a spread of Ta–O bond distances ranging from 1.95–2.04 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 14–38°. There are a spread of Ta–O bond distances ranging from 1.93–2.11 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 1–37°. There are a spread of Ta–O bond distances ranging from 1.94–2.12 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted square co-planar geometry to two Li1+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and 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 distorted trigonal non-coplanar geometry to one Li1+ and 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 linear geometry to two equivalent Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Li1+ and 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 bent 150 degrees geometry to two equivalent Ta5+ atoms. In the twentieth O2- site, O2- is bonded in a 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 3-coordinate geometry to one Li1+ and two Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UTa2S6Cl6O by Materials Project

UTa2O(S2)3Cl6 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one UTa2O(S2)3Cl6 ribbon oriented in the (1, 0, 0) direction. U4+ is bonded in a 1-coordinate geometry to four S1-, one O2-, and four Cl1- atoms. There are a spread of U–S bond distances ranging from 2.85–2.96 Å. The U–O bond length is 2.32 Å. There are a spread of U–Cl bond distances ranging from 2.77–2.85 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to four S1-, one O2-, and two Cl1- atoms. There are a spread of Ta–S bond distances ranging from 2.45–2.59 Å. The Ta–O bond length is 2.02 Å. There are one shorter (2.32 Å) and one longer (2.35 Å) Ta–Cl bond lengths. In the second Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to four S1-, one O2-, and two Cl1- atoms. There are a spread of Ta–S bond distances ranging from 2.46–2.58 Å. The Ta–O bond length is 2.01 Å. There are one shorter (2.32 Å) and one longer (2.38 Å) Ta–Cl bond lengths. There are six inequivalent S1- sites. In the first S1- site, S1- is bonded in a 2-coordinate geometry to two Ta5+, one S1-, and one Cl1- atom. The S–S bond length is 2.08 Å. The S–Cl bond length is 3.17 Å. In the second S1- site, S1- is bonded in a 1-coordinate geometry to one U4+, one Ta5+, and one S1- atom. The S–S bond length is 2.08 Å. In the third S1- site, S1- is bonded in a 1-coordinate geometry to one U4+, one Ta5+, one S1-, and two Cl1- atoms. There are one shorter (3.28 Å) and one longer (3.60 Å) S–Cl bond lengths. In the fourth S1- site, S1- is bonded in a 1-coordinate geometry to one U4+ and one Ta5+ atom. In the fifth S1- site, S1- is bonded in a 1-coordinate geometry to one U4+ and one Ta5+ atom. In the sixth S1- site, S1- is bonded in a 2-coordinate geometry to two Ta5+ and one S1- atom. O2- is bonded in a trigonal non-coplanar geometry to one U4+ and two Ta5+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent U4+ and one S1- atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ta5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ta5+ and two S1- atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent U4+ atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTa by Materials Project

MgTa is beta-prime cadmium gold structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Mg is bonded to four equivalent Mg and eight equivalent Ta atoms to form MgMg4Ta8 cuboctahedra that share corners with eight equivalent TaMg8Ta4 cuboctahedra, corners with ten equivalent MgMg4Ta8 cuboctahedra, edges with six equivalent MgMg4Ta8 cuboctahedra, edges with twelve equivalent TaMg8Ta4 cuboctahedra, faces with eight equivalent TaMg8Ta4 cuboctahedra, and faces with twelve equivalent MgMg4Ta8 cuboctahedra. There are two shorter (2.86 Å) and two longer (2.90 Å) Mg–Mg bond lengths. There are a spread of Mg–Ta bond distances ranging from 3.01–3.22 Å. Ta is bonded to eight equivalent Mg and four equivalent Ta atoms to form TaMg8Ta4 cuboctahedra that share corners with eight equivalent MgMg4Ta8 cuboctahedra, corners with ten equivalent TaMg8Ta4 cuboctahedra, edges with six equivalent TaMg8Ta4 cuboctahedra, edges with twelve equivalent MgMg4Ta8 cuboctahedra, faces with eight equivalent MgMg4Ta8 cuboctahedra, and faces with twelve equivalent TaMg8Ta4 cuboctahedra. There are two shorter (2.78 Å) and two longer (2.86 Å) Ta–Ta bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbTa by Materials Project

YbTa crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Yb is bonded to six equivalent Yb and six equivalent Ta atoms to form YbYb6Ta6 cuboctahedra that share corners with eighteen equivalent YbYb6Ta6 cuboctahedra, edges with six equivalent YbYb6Ta6 cuboctahedra, edges with twelve equivalent TaYb6Ta6 cuboctahedra, faces with eight equivalent YbYb6Ta6 cuboctahedra, and faces with twelve equivalent TaYb6Ta6 cuboctahedra. All Yb–Yb bond lengths are 3.10 Å. All Yb–Ta bond lengths are 3.24 Å. Ta is bonded to six equivalent Yb and six equivalent Ta atoms to form TaYb6Ta6 cuboctahedra that share corners with eighteen equivalent TaYb6Ta6 cuboctahedra, edges with six equivalent TaYb6Ta6 cuboctahedra, edges with twelve equivalent YbYb6Ta6 cuboctahedra, faces with eight equivalent TaYb6Ta6 cuboctahedra, and faces with twelve equivalent YbYb6Ta6 cuboctahedra. All Ta–Ta bond lengths are 3.10 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbTa3O9 by Materials Project

TbTa3O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to twelve O2- atoms to form distorted TbO12 cuboctahedra that share corners with three TbO12 cuboctahedra, faces with two equivalent TbO12 cuboctahedra, and faces with eight TaO6 octahedra. There are a spread of Tb–O bond distances ranging from 2.46–2.96 Å. In the second Tb3+ site, Tb3+ is bonded to twelve O2- atoms to form distorted TbO12 cuboctahedra that share corners with three TbO12 cuboctahedra, faces with two equivalent TbO12 cuboctahedra, and faces with eight TaO6 octahedra. There are a spread of Tb–O bond distances ranging from 2.43–2.95 Å. There are six 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 faces with three TbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–19°. There are a spread of Ta–O bond distances ranging from 1.91–2.07 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 faces with two TbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Ta–O bond distances ranging from 1.95–2.00 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with six TaO6 octahedra and faces with three TbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–19°. There are a spread of Ta–O bond distances ranging from 1.90–2.11 Å. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with six TaO6 octahedra and faces with three TbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–18°. There are a spread of Ta–O bond distances ranging from 1.90–2.11 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 faces with three TbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of Ta–O bond distances ranging from 1.92–2.07 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 faces with two TbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–16°. There are a spread of Ta–O bond distances ranging from 1.96–2.00 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Tb3+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Tb3+ and two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Tb3+ and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Tb3+ and two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Tb3+ and two Ta5+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Tb3+ and two Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Tb3+ and two Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Tb3+ and two Ta5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Tb3+ and two Ta5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one Tb3+ and two Ta5+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Tb3+ and two Ta5+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Tb3+ and two Ta5+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+ and two Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaTi by Materials Project

TiTa is Tungsten-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ti is bonded in a distorted body-centered cubic geometry to four equivalent Ti and four equivalent Ta atoms. All Ti–Ti bond lengths are 2.83 Å. All Ti–Ta bond lengths are 2.85 Å. Ta is bonded in a distorted body-centered cubic geometry to four equivalent Ti and four equivalent Ta atoms. All Ta–Ta bond lengths are 2.83 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Ta4NbO15 by Materials Project

Ba3Ta4NbO15 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share faces with two equivalent BaO12 cuboctahedra and faces with eight equivalent TaO6 octahedra. There are eight shorter (2.83 Å) and four longer (2.85 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.86 Å) and four longer (2.89 Å) Ba–O bond lengths. Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with five equivalent TaO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–39°. There are a spread of Ta–O bond distances ranging from 1.95–2.06 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–36°. There are two shorter (2.01 Å) and four longer (2.03 Å) Nb–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+ and two equivalent Ta+4.75+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Ta+4.75+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and two equivalent Ta+4.75+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one Ta+4.75+, and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaReSi by Materials Project

TaReSi crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ta is bonded in a 11-coordinate geometry to six equivalent Re and five Si atoms. There are two shorter (2.86 Å) and four longer (2.94 Å) Ta–Re bond lengths. There are four shorter (2.67 Å) and one longer (2.77 Å) Ta–Si bond lengths. Re is bonded in a 10-coordinate geometry to six equivalent Ta and four Si atoms. There are two shorter (2.43 Å) and two longer (2.59 Å) Re–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to three equivalent Ta and six equivalent Re atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ta and three equivalent Re atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Ta2W2O13 by Materials Project

Li2Ta2W2O13 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.04–2.41 Å. Ta is bonded to six O atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 33–52°. There are a spread of Ta–O bond distances ranging from 1.93–2.04 Å. W is bonded to six O atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 34–40°. There are a spread of W–O bond distances ranging from 1.92–1.96 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ta and one W atom. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the third O site, O is bonded in a tetrahedral geometry to two equivalent Li and two equivalent Ta atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Ta, and one W atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two equivalent Ta atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two equivalent Li atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaNb by Materials Project

TaNb crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ta is bonded in a 8-coordinate geometry to four equivalent Ta and four equivalent Nb atoms. All Ta–Ta bond lengths are 2.88 Å. All Ta–Nb bond lengths are 2.87 Å. Nb is bonded in a 8-coordinate geometry to four equivalent Ta and four equivalent Nb atoms. All Nb–Nb bond lengths are 2.88 Å.

36 MATERIALS SCIENCE↗