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DOE OSTI2020

Materials Data on Ta4Ga(Te3Se)2 by Materials Project

Ta4Ga(Te3Se)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Ta+3.25+ sites. In the first Ta+3.25+ site, Ta+3.25+ is bonded in a 6-coordinate geometry to five Te2- and one Se2- atom. There are a spread of Ta–Te bond distances ranging from 2.74–3.02 Å. The Ta–Se bond length is 2.53 Å. In the second Ta+3.25+ site, Ta+3.25+ is bonded in a 6-coordinate geometry to four Te2- and two equivalent Se2- atoms. There are a spread of Ta–Te bond distances ranging from 2.75–3.04 Å. Both Ta–Se bond lengths are 2.57 Å. Ga3+ is bonded in a tetrahedral geometry to four Te2- atoms. All Ga–Te bond lengths are 2.65 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three Ta+3.25+ and one Ga3+ atom to form a mixture of edge and corner-sharing TeTa3Ga tetrahedra. In the second Te2- site, Te2- is bonded to three Ta+3.25+ and one Ga3+ atom to form a mixture of edge and corner-sharing TeTa3Ga tetrahedra. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to three Ta+3.25+ atoms. Se2- is bonded in a 5-coordinate geometry to three Ta+3.25+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ta8V(CS2)4 by Materials Project

Ta8V(CS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ta+3.75+ sites. In the first Ta+3.75+ site, Ta+3.75+ is bonded to three equivalent C4- and three equivalent S2- atoms to form TaC3S3 octahedra that share corners with three equivalent TaC3S3 octahedra, edges with nine equivalent TaC3S3 octahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–C bond lengths are 2.23 Å. All Ta–S bond lengths are 2.55 Å. In the second Ta+3.75+ site, Ta+3.75+ is bonded to three C4- and three S2- atoms to form TaC3S3 octahedra that share corners with two equivalent VS6 octahedra, corners with three equivalent TaC3S3 octahedra, and edges with nine TaC3S3 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. All Ta–C bond lengths are 2.24 Å. There are one shorter (2.50 Å) and two longer (2.53 Å) Ta–S bond lengths. V2+ is bonded to six equivalent S2- atoms to form VS6 octahedra that share corners with twelve equivalent TaC3S3 octahedra and faces with two equivalent TaC3S3 octahedra. The corner-sharing octahedral tilt angles are 46°. All V–S bond lengths are 2.43 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Ta+3.75+ atoms to form CTa6 octahedra that share corners with six equivalent STa3V trigonal pyramids, edges with six CTa6 octahedra, and edges with four equivalent STa3V trigonal pyramids. In the second C4- site, C4- is bonded to six equivalent Ta+3.75+ atoms to form CTa6 octahedra that share edges with six equivalent CTa6 octahedra and edges with six equivalent STa3V trigonal pyramids. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ta+3.75+ atoms. In the second S2- site, S2- is bonded to three Ta+3.75+ and one V2+ atom to form distorted STa3V trigonal pyramids that share corners with three equivalent CTa6 octahedra, corners with five equivalent STa3V trigonal pyramids, edges with three CTa6 octahedra, and edges with two equivalent STa3V trigonal pyramids. The corner-sharing octahedral tilt angles are 10°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta8Ni(CS2)4 by Materials Project

Ta8Ni(CS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ta+3.75+ sites. In the first Ta+3.75+ site, Ta+3.75+ is bonded to three C4- and three S2- atoms to form TaC3S3 octahedra that share corners with two equivalent NiS6 octahedra, corners with three equivalent TaC3S3 octahedra, and edges with nine TaC3S3 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. There are two shorter (2.23 Å) and one longer (2.24 Å) Ta–C bond lengths. There are one shorter (2.49 Å) and two longer (2.52 Å) Ta–S bond lengths. In the second Ta+3.75+ site, Ta+3.75+ is bonded to three equivalent C4- and three equivalent S2- atoms to form TaC3S3 octahedra that share corners with three equivalent TaC3S3 octahedra, edges with nine equivalent TaC3S3 octahedra, and a faceface with one NiS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–C bond lengths are 2.23 Å. All Ta–S bond lengths are 2.53 Å. Ni2+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with twelve equivalent TaC3S3 octahedra and faces with two equivalent TaC3S3 octahedra. The corner-sharing octahedral tilt angles are 46°. All Ni–S bond lengths are 2.40 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Ta+3.75+ atoms to form CTa6 octahedra that share corners with six equivalent STa3Ni trigonal pyramids, edges with six CTa6 octahedra, and edges with four equivalent STa3Ni trigonal pyramids. In the second C4- site, C4- is bonded to six equivalent Ta+3.75+ atoms to form CTa6 octahedra that share edges with six equivalent CTa6 octahedra and edges with six equivalent STa3Ni trigonal pyramids. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ta+3.75+ and one Ni2+ atom to form distorted STa3Ni trigonal pyramids that share corners with three equivalent CTa6 octahedra, corners with five equivalent STa3Ni trigonal pyramids, edges with three CTa6 octahedra, and edges with two equivalent STa3Ni trigonal pyramids. The corner-sharing octahedra tilt angles range from 9–10°. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ta+3.75+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ta3Tl2Cl9 by Materials Project

Ta3Tl2Cl9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded to five Cl atoms to form distorted corner-sharing TaCl5 square pyramids. There are four shorter (2.48 Å) and one longer (2.60 Å) Ta–Cl bond lengths. In the second Ta site, Ta is bonded to five Cl atoms to form distorted corner-sharing TaCl5 square pyramids. There are a spread of Ta–Cl bond distances ranging from 2.47–2.65 Å. Tl is bonded in a 4-coordinate geometry to four Cl atoms. There are a spread of Tl–Cl bond distances ranging from 3.15–3.28 Å. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the second Cl site, Cl is bonded in a 2-coordinate geometry to two Ta atoms. In the third Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the fourth Cl site, Cl is bonded in a distorted single-bond geometry to one Ta and three equivalent Tl atoms. In the fifth Cl site, Cl is bonded in a 2-coordinate geometry to two Ta atoms. In the sixth Cl site, Cl is bonded in a distorted trigonal planar geometry to one Ta and two equivalent Tl atoms.

36 MATERIALS SCIENCE↗
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Materials Data on CeTa7O19 by Materials Project

CeTa7O19 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.46–2.71 Å. There are five inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ta–O bond distances ranging from 1.93–2.51 Å. In the second Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ta–O bond distances ranging from 1.93–2.51 Å. In the third Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ta–O bond distances ranging from 1.93–2.51 Å. In the fourth Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ta–O bond distances ranging from 1.93–2.51 Å. In the fifth Ta5+ site, Ta5+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.01 Å) and three longer (2.02 Å) Ta–O bond lengths. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Ta5+ atoms. The O–Ta bond length is 2.00 Å. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Ta5+ atoms. The O–Ta bond length is 2.51 Å. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Ta5+ atoms. The O–Ta bond length is 1.99 Å. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Ta5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Ta5+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ce3+ and two Ta5+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ce3+ and two Ta5+ atoms. The O–Ta bond length is 2.04 Å. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ce3+ and two Ta5+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ce3+ and two Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ce3+ and two Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ce3+ and two Ta5+ atoms. The O–Ta bond length is 2.04 Å. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+ and three Ta5+ atoms. The O–Ta bond length is 2.08 Å. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to three Ta5+ atoms. The O–Ta bond length is 2.01 Å. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to three Ta5+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+ and three Ta5+ atoms. In the seventeenth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the eighteenth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the nineteenth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. The O–Ta bond length is 1.93 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3B4W3 by Materials Project

Ta3W3B4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 10-coordinate geometry to six W and four B atoms. There are a spread of Ta–W bond distances ranging from 2.77–2.80 Å. There are a spread of Ta–B bond distances ranging from 2.47–2.50 Å. In the second Ta site, Ta is bonded in a distorted hexagonal planar geometry to six B atoms. There are four shorter (2.42 Å) and two longer (2.48 Å) Ta–B bond lengths. There are two inequivalent W sites. In the first W site, W is bonded in a 10-coordinate geometry to four equivalent Ta and six B atoms. There are four shorter (2.43 Å) and two longer (2.47 Å) W–B bond lengths. In the second W site, W is bonded in a 10-coordinate geometry to four equivalent Ta and six B atoms. There are a spread of W–B bond distances ranging from 2.39–2.47 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to two equivalent Ta, six W, and one B atom. The B–B bond length is 1.93 Å. In the second B site, B is bonded in a 9-coordinate geometry to four Ta, four equivalent W, and one B atom. In the third B site, B is bonded in a 9-coordinate geometry to four Ta, four W, and one B atom. The B–B bond length is 1.96 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Ta5Al3C by Materials Project

Ta5Al3C crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 2-coordinate geometry to five equivalent Al and two equivalent C atoms. There are a spread of Ta–Al bond distances ranging from 2.76–3.01 Å. Both Ta–C bond lengths are 2.25 Å. In the second Ta site, Ta is bonded in a 8-coordinate geometry to two equivalent Ta and six equivalent Al atoms. Both Ta–Ta bond lengths are 2.68 Å. All Ta–Al bond lengths are 2.72 Å. Al is bonded in a 9-coordinate geometry to nine Ta atoms. C is bonded to six equivalent Ta atoms to form face-sharing CTa6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3Ru by Materials Project

Ta3Ru crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 2-coordinate geometry to two equivalent Ta and two equivalent Ru atoms. Both Ta–Ta bond lengths are 2.86 Å. Both Ta–Ru bond lengths are 2.67 Å. In the second Ta site, Ta is bonded in a distorted body-centered cubic geometry to eight Ta atoms. All Ta–Ta bond lengths are 2.88 Å. Ru is bonded in a 4-coordinate geometry to four equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta5Ga3B by Materials Project

Ta5Ga3B crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 7-coordinate geometry to five equivalent Ga and two equivalent B atoms. There are a spread of Ta–Ga bond distances ranging from 2.72–2.94 Å. Both Ta–B bond lengths are 2.32 Å. In the second Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Ta and six equivalent Ga atoms. Both Ta–Ta bond lengths are 2.68 Å. All Ta–Ga bond lengths are 2.73 Å. Ga is bonded in a 9-coordinate geometry to nine Ta atoms. B is bonded to six equivalent Ta atoms to form face-sharing BTa6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Ta5O15 by Materials Project

Ba3Ta5O15 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 (2.84 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 (2.87 Å) and four longer (2.89 Å) Ba–O bond lengths. There are two inequivalent Ta+4.80+ sites. In the first Ta+4.80+ site, Ta+4.80+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–38°. There are a spread of Ta–O bond distances ranging from 1.98–2.07 Å. In the second Ta+4.80+ site, Ta+4.80+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–35°. There are four shorter (2.00 Å) and two longer (2.01 Å) Ta–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ta+4.80+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Ta+4.80+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and two equivalent Ta+4.80+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+ and two equivalent Ta+4.80+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Ta+4.80+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ta5Ge3 by Materials Project

Ta5Ge3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Ta–Ge bond distances ranging from 2.69–2.98 Å. In the second Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Ta and four equivalent Ge atoms. Both Ta–Ta bond lengths are 2.60 Å. All Ta–Ge bond lengths are 2.73 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to ten Ta atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to eight equivalent Ta and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.60 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Ta3I7 by Materials Project

Ta3I7 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two Ta3I7 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 4-coordinate geometry to four I atoms. All Ta–I bond lengths are 2.84 Å. In the second Ta site, Ta is bonded in a 5-coordinate geometry to five I atoms. There are a spread of Ta–I bond distances ranging from 2.81–3.18 Å. There are five inequivalent I sites. In the first I site, I is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the second I site, I is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the third I site, I is bonded in a 2-coordinate geometry to two Ta atoms. In the fourth I site, I is bonded in a distorted bent 120 degrees geometry to two equivalent Ta atoms. In the fifth I site, I is bonded in a 2-coordinate geometry to two Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3Br7 by Materials Project

Ta3Br7 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two Ta3Br7 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a distorted square co-planar geometry to four Br atoms. There are two shorter (2.60 Å) and two longer (2.61 Å) Ta–Br bond lengths. In the second Ta site, Ta is bonded to five Br atoms to form distorted corner-sharing TaBr5 square pyramids. There are a spread of Ta–Br bond distances ranging from 2.61–2.88 Å. There are five inequivalent Br sites. In the first Br site, Br is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the second Br site, Br is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the third Br site, Br is bonded in a 2-coordinate geometry to two Ta atoms. In the fourth Br site, Br is bonded in a distorted bent 150 degrees geometry to two equivalent Ta atoms. In the fifth Br site, Br is bonded in a 2-coordinate geometry to two Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2I5 by Materials Project

Ta2I5 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Ta2I5 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to five I atoms. There are a spread of Ta–I bond distances ranging from 2.73–2.99 Å. In the second Ta site, Ta is bonded in a 5-coordinate geometry to five I atoms. There are a spread of Ta–I bond distances ranging from 2.73–3.00 Å. There are five inequivalent I sites. In the first I site, I is bonded in a bent 120 degrees geometry to two Ta atoms. In the second I site, I is bonded in a bent 150 degrees geometry to two Ta atoms. In the third I site, I is bonded in a 2-coordinate geometry to two Ta atoms. In the fourth I site, I is bonded in a 2-coordinate geometry to two Ta atoms. In the fifth I site, I is bonded in a bent 150 degrees geometry to two Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta9(NiS3)2 by Materials Project

Ta9(NiS3)2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded to two equivalent Ni and three S atoms to form a mixture of distorted edge and corner-sharing TaNi2S3 trigonal bipyramids. Both Ta–Ni bond lengths are 2.51 Å. There are one shorter (2.40 Å) and two longer (2.53 Å) Ta–S bond lengths. In the second Ta site, Ta is bonded in a 3-coordinate geometry to two equivalent Ni and three S atoms. Both Ta–Ni bond lengths are 2.98 Å. There are two shorter (2.52 Å) and one longer (2.55 Å) Ta–S bond lengths. Ni is bonded in a 6-coordinate geometry to nine Ta atoms. There are two inequivalent S sites. In the first S site, S is bonded in a distorted pentagonal planar geometry to five Ta atoms. In the second S site, S is bonded in a distorted rectangular see-saw-like geometry to four Ta atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ta5Ga3 by Materials Project

Ta5Ga3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Ta–Ga bond distances ranging from 2.72–2.97 Å. In the second Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Ta and four equivalent Ga atoms. Both Ta–Ta bond lengths are 2.58 Å. All Ta–Ga bond lengths are 2.73 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to ten Ta atoms. In the second Ga site, Ga is bonded in a 10-coordinate geometry to eight equivalent Ta and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.58 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Ta5Si3 by Materials Project

Ta5Si3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Ta–Si bond distances ranging from 2.65–2.94 Å. In the second Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Ta and four equivalent Si atoms. Both Ta–Ta bond lengths are 2.55 Å. All Ta–Si bond lengths are 2.67 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to ten Ta atoms. In the second Si site, Si is bonded in a 10-coordinate geometry to eight equivalent Ta and two equivalent Si atoms. Both Si–Si bond lengths are 2.55 Å.

36 MATERIALS SCIENCE↗
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Materials Data on BaTa2O6 by Materials Project

BaTa2O6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.35 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.16 Å. In the third 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 2.55–3.27 Å. In the fourth 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 2.57–3.05 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.23 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.11 Å. There are twelve inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ta–O bond distances ranging from 1.83–2.26 Å. In the second Ta5+ site, Ta5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ta–O bond distances ranging from 1.77–2.06 Å. In the third Ta5+ site, Ta5+ is bonded to four O2- atoms to form corner-sharing TaO4 tetrahedra. There are a spread of Ta–O bond distances ranging from 1.79–1.92 Å. In the fourth Ta5+ site, Ta5+ is bonded to four O2- atoms to form corner-sharing TaO4 tetrahedra. There are a spread of Ta–O bond distances ranging from 1.82–1.96 Å. In the fifth Ta5+ site, Ta5+ is bonded to four O2- atoms to form corner-sharing TaO4 tetrahedra. There are a spread of Ta–O bond distances ranging from 1.81–1.97 Å. In the sixth Ta5+ site, Ta5+ is bonded to five O2- atoms to form TaO5 trigonal bipyramids that share a cornercorner with one TaO4 tetrahedra and a cornercorner with one TaO5 trigonal bipyramid. There are a spread of Ta–O bond distances ranging from 1.84–2.15 Å. In the seventh Ta5+ site, Ta5+ is bonded to five O2- atoms to form distorted TaO5 trigonal bipyramids that share a cornercorner with one TaO4 tetrahedra and corners with two TaO5 trigonal bipyramids. There are a spread of Ta–O bond distances ranging from 1.82–2.27 Å. In the eighth Ta5+ site, Ta5+ is bonded to five O2- atoms to form TaO5 trigonal bipyramids that share a cornercorner with one TaO4 tetrahedra and a cornercorner with one TaO5 trigonal bipyramid. There are a spread of Ta–O bond distances ranging from 1.82–2.22 Å. In the ninth Ta5+ site, Ta5+ is bonded to five O2- atoms to form distorted TaO5 trigonal bipyramids that share a cornercorner with one TaO4 tetrahedra and a cornercorner with one TaO5 trigonal bipyramid. There are a spread of Ta–O bond distances ranging from 1.80–2.29 Å. In the tenth Ta5+ site, Ta5+ is bonded to four O2- atoms to form TaO4 tetrahedra that share corners with two TaO4 tetrahedra and a cornercorner with one TaO5 trigonal bipyramid. There are a spread of Ta–O bond distances ranging from 1.81–1.97 Å. In the eleventh Ta5+ site, Ta5+ is bonded to four O2- atoms to form TaO4 tetrahedra that share a cornercorner with one TaO4 tetrahedra and a cornercorner with one TaO5 trigonal bipyramid. There are a spread of Ta–O bond distances ranging from 1.82–1.96 Å. In the twelfth Ta5+ site, Ta5+ is bonded to five O2- atoms to form distorted TaO5 trigonal bipyramids that share corners with two TaO4 tetrahedra and a cornercorner with one TaO5 trigonal bipyramid. There are a spread of Ta–O bond distances ranging from 1.80–2.16 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+ and one Ta5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+ and one Ta5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+ and one Ta5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Ta5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Ta5+ atoms. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and one Ta5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Ta5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Ta5+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one Ta5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two Ta5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Ta5+ atoms. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Ta5+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+ and one Ta5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one Ta5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one Ta5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and two Ta5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and two Ta5+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and two Ta5+ atoms. In the thirtieth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+ and one Ta5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Ta5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one Ta5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one Ta5+ atom. In the thirty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the thirty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Ta5+ atoms.

36 MATERIALS SCIENCE↗