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DOE OSTI2020

Materials Data on Ta3FeS6 by Materials Project

FeTa3S6 is Ilmenite-like structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are two inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded to six equivalent S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with six equivalent FeS6 octahedra and edges with six equivalent TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. All Ta–S bond lengths are 2.49 Å. In the second Ta3+ site, Ta3+ is bonded to six equivalent S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with three equivalent FeS6 octahedra, edges with six TaS6 pentagonal pyramids, and a faceface with one FeS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are three shorter (2.46 Å) and three longer (2.50 Å) Ta–S bond lengths. Fe3+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with twelve TaS6 pentagonal pyramids and faces with two equivalent TaS6 pentagonal pyramids. All Fe–S bond lengths are 2.32 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta3+ and one Fe3+ atom.

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Materials Data on LiTa2CuO6 by Materials Project

LiTa2CuO6 is pyrite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.06 Å) and three longer (2.31 Å) Li–O bond lengths. There are two 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 35–39°. There are three shorter (1.97 Å) and three longer (2.06 Å) Ta–O bond lengths. 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 35–39°. There are three shorter (1.95 Å) and three longer (2.09 Å) Ta–O bond lengths. Cu1+ is bonded in a distorted trigonal planar geometry to six O2- atoms. There are three shorter (2.04 Å) and three longer (2.66 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two Ta5+, and one Cu1+ atom to form a mixture of distorted corner and edge-sharing OLiTa2Cu tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Ta5+, and one Cu1+ atom.

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Materials Data on TaMnNO2 by Materials Project

TaMnNO2 is Ilmenite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ta5+ is bonded to two equivalent N3- and four O2- atoms to form distorted TaN2O4 octahedra that share corners with three equivalent MnN2O4 octahedra, corners with six equivalent TaN2O4 octahedra, edges with three equivalent MnN2O4 octahedra, and a faceface with one MnN2O4 octahedra. The corner-sharing octahedra tilt angles range from 42–63°. There are one shorter (1.95 Å) and one longer (2.19 Å) Ta–N bond lengths. There are a spread of Ta–O bond distances ranging from 1.95–2.19 Å. Mn2+ is bonded to two equivalent N3- and four O2- atoms to form distorted MnN2O4 octahedra that share corners with three equivalent TaN2O4 octahedra, corners with six equivalent MnN2O4 octahedra, edges with three equivalent TaN2O4 octahedra, and a faceface with one TaN2O4 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are one shorter (2.08 Å) and one longer (2.09 Å) Mn–N bond lengths. There are a spread of Mn–O bond distances ranging from 2.13–2.36 Å. N3- is bonded in a distorted see-saw-like geometry to two equivalent Ta5+ and two equivalent Mn2+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ta5+ and two equivalent Mn2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Ta5+ and two equivalent Mn2+ atoms.

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Materials Data on Sr3Ta4Ti4O21 by Materials Project

Sr3Ti4Ta4O21 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–3.20 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.72–2.75 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four TaO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 30–46°. There are a spread of Ti–O bond distances ranging from 1.85–2.16 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted 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 29–46°. There are a spread of Ti–O bond distances ranging from 1.84–2.17 Å. There are two 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 TaO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of Ta–O bond distances ranging from 1.98–2.02 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with three TiO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–46°. There are a spread of Ta–O bond distances ranging from 1.91–2.08 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sr2+, one Ti4+, and one Ta5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Sr2+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two Ti4+, and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two Ti4+, and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Ti4+, and one Ta5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Ti4+, and one Ta5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Ti4+, and one Ta5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two Ta5+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Ti4+, and one Ta5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two Ti4+, and one Ta5+ atom.

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Materials Data on TaB2Mo3C2 by Materials Project

TaMo3B2C2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ta3+ is bonded to one B3- and five C4- atoms to form distorted TaBC5 square pyramids that share corners with four equivalent TaBC5 square pyramids, edges with four equivalent TaBC5 square pyramids, and edges with four equivalent MoBC5 square pyramids. The Ta–B bond length is 2.74 Å. There are one shorter (2.20 Å) and four longer (2.21 Å) Ta–C bond lengths. There are three inequivalent Mo+3.67+ sites. In the first Mo+3.67+ site, Mo+3.67+ is bonded to one B3- and five C4- atoms to form distorted MoBC5 square pyramids that share corners with four equivalent MoBC5 square pyramids, edges with four equivalent TaBC5 square pyramids, and edges with four equivalent MoBC5 square pyramids. The Mo–B bond length is 2.73 Å. There are one shorter (2.19 Å) and four longer (2.21 Å) Mo–C bond lengths. In the second Mo+3.67+ site, Mo+3.67+ is bonded in a 1-coordinate geometry to six B3- and one C4- atom. There are four shorter (2.34 Å) and two longer (2.37 Å) Mo–B bond lengths. The Mo–C bond length is 2.08 Å. In the third Mo+3.67+ site, Mo+3.67+ is bonded in a 1-coordinate geometry to six B3- and one C4- atom. All Mo–B bond lengths are 2.32 Å. The Mo–C bond length is 2.16 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to one Ta3+, six Mo+3.67+, and two equivalent B3- atoms. Both B–B bond lengths are 1.85 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to seven Mo+3.67+ and two equivalent B3- atoms. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to one Ta3+ and five Mo+3.67+ atoms to form a mixture of edge and corner-sharing CTaMo5 octahedra. The corner-sharing octahedral tilt angles are 6°. In the second C4- site, C4- is bonded to four equivalent Ta3+ and two Mo+3.67+ atoms to form CTa4Mo2 octahedra that share corners with four equivalent CTa4Mo2 octahedra and edges with eight CTaMo5 octahedra. The corner-sharing octahedral tilt angles are 7°.

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Materials Data on TaPS by Materials Project

TaPS crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ta5+ is bonded in a 8-coordinate geometry to four equivalent P3- and four equivalent S2- atoms. All Ta–P bond lengths are 2.58 Å. There are two shorter (2.61 Å) and two longer (2.62 Å) Ta–S bond lengths. P3- is bonded in a 6-coordinate geometry to four equivalent Ta5+ and two equivalent P3- atoms. There are one shorter (2.24 Å) and one longer (2.50 Å) P–P bond lengths. S2- is bonded to four equivalent Ta5+ atoms to form a mixture of distorted edge and corner-sharing STa4 tetrahedra.

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Materials Data on Ta3AgO8 by Materials Project

Ta3AgO8 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to seven O2- atoms to form distorted TaO7 pentagonal bipyramids that share corners with two equivalent TaO8 hexagonal bipyramids, corners with two equivalent TaO7 pentagonal bipyramids, edges with two equivalent TaO8 hexagonal bipyramids, edges with four equivalent AgO8 hexagonal bipyramids, and edges with two equivalent TaO7 pentagonal bipyramids. There are a spread of Ta–O bond distances ranging from 1.96–2.30 Å. In the second Ta5+ site, Ta5+ is bonded to eight O2- atoms to form distorted TaO8 hexagonal bipyramids that share corners with four equivalent TaO7 pentagonal bipyramids, edges with two equivalent TaO8 hexagonal bipyramids, edges with two equivalent AgO8 hexagonal bipyramids, and edges with four equivalent TaO7 pentagonal bipyramids. There are four shorter (2.08 Å) and four longer (2.11 Å) Ta–O bond lengths. Ag1+ is bonded to eight O2- atoms to form distorted AgO8 hexagonal bipyramids that share edges with two equivalent TaO8 hexagonal bipyramids, edges with two equivalent AgO8 hexagonal bipyramids, and edges with eight equivalent TaO7 pentagonal bipyramids. There are four shorter (2.57 Å) and four longer (2.77 Å) Ag–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ta5+ and one Ag1+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Ta5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ta5+ and two equivalent Ag1+ atoms.

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Materials Data on HfTaCN by Materials Project

HfTaCN is alpha Po-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Hf4+ is bonded to three equivalent C4- and three equivalent N3- atoms to form HfC3N3 octahedra that share corners with six equivalent TaC3N3 octahedra, edges with six equivalent HfC3N3 octahedra, and edges with six equivalent TaC3N3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Hf–C bond lengths are 2.26 Å. All Hf–N bond lengths are 2.30 Å. Ta3+ is bonded to three equivalent C4- and three equivalent N3- atoms to form TaC3N3 octahedra that share corners with six equivalent HfC3N3 octahedra, edges with six equivalent HfC3N3 octahedra, and edges with six equivalent TaC3N3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Ta–C bond lengths are 2.21 Å. All Ta–N bond lengths are 2.28 Å. C4- is bonded to three equivalent Hf4+ and three equivalent Ta3+ atoms to form CHf3Ta3 octahedra that share corners with six equivalent NHf3Ta3 octahedra, edges with six equivalent CHf3Ta3 octahedra, and edges with six equivalent NHf3Ta3 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. N3- is bonded to three equivalent Hf4+ and three equivalent Ta3+ atoms to form NHf3Ta3 octahedra that share corners with six equivalent CHf3Ta3 octahedra, edges with six equivalent CHf3Ta3 octahedra, and edges with six equivalent NHf3Ta3 octahedra. The corner-sharing octahedra tilt angles range from 2–3°.

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Materials Data on Ta4Ag2O11 by Materials Project

Ag2Ta4O11 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to seven O2- atoms to form distorted TaO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, corners with two equivalent TaO7 pentagonal bipyramids, and edges with four equivalent TaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Ta–O bond distances ranging from 1.99–2.43 Å. In the second Ta5+ site, Ta5+ is bonded to six equivalent O2- atoms to form corner-sharing TaO6 octahedra. All Ta–O bond lengths are 2.01 Å. Ag1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.60–2.92 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ta5+ and two equivalent Ag1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Ta5+ and one Ag1+ atom.

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Materials Data on Ta2B2Os by Materials Project

Ta2OsB2 is Tungsten boride-derived structured and crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Ta4+ is bonded in a 10-coordinate geometry to four equivalent Os2- and six equivalent B3- atoms. There are two shorter (2.74 Å) and two longer (2.84 Å) Ta–Os bond lengths. There are a spread of Ta–B bond distances ranging from 2.42–2.49 Å. Os2- is bonded in a 12-coordinate geometry to eight equivalent Ta4+ and four equivalent B3- atoms. All Os–B bond lengths are 2.39 Å. B3- is bonded in a 9-coordinate geometry to six equivalent Ta4+, two equivalent Os2-, and one B3- atom. The B–B bond length is 1.90 Å.

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Materials Data on EuTaNO2 by Materials Project

EuTaO2N is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Eu2+ is bonded to four equivalent N3- and eight equivalent O2- atoms to form EuN4O8 cuboctahedra that share corners with twelve equivalent EuN4O8 cuboctahedra, faces with six equivalent EuN4O8 cuboctahedra, and faces with eight equivalent TaN2O4 octahedra. All Eu–N bond lengths are 2.85 Å. All Eu–O bond lengths are 2.88 Å. Ta5+ is bonded to two equivalent N3- and four equivalent O2- atoms to form TaN2O4 octahedra that share corners with six equivalent TaN2O4 octahedra and faces with eight equivalent EuN4O8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. Both Ta–N bond lengths are 2.05 Å. All Ta–O bond lengths are 2.02 Å. N3- is bonded in a distorted linear geometry to four equivalent Eu2+ and two equivalent Ta5+ atoms. O2- is bonded in a distorted linear geometry to four equivalent Eu2+ and two equivalent Ta5+ atoms.

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Materials Data on Ta3AlB8 by Materials Project

Ta3AlB8 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded to twelve B+1.50- atoms to form TaB12 cuboctahedra that share edges with six equivalent TaB12 cuboctahedra, edges with six equivalent AlB12 cuboctahedra, a faceface with one AlB12 cuboctahedra, and faces with seven TaB12 cuboctahedra. There are six shorter (2.41 Å) and six longer (2.53 Å) Ta–B bond lengths. In the second Ta3+ site, Ta3+ is bonded to twelve equivalent B+1.50- atoms to form a mixture of edge and face-sharing TaB12 cuboctahedra. All Ta–B bond lengths are 2.44 Å. Al3+ is bonded to twelve equivalent B+1.50- atoms to form AlB12 cuboctahedra that share edges with twelve equivalent TaB12 cuboctahedra, faces with two equivalent TaB12 cuboctahedra, and faces with six equivalent AlB12 cuboctahedra. All Al–B bond lengths are 2.41 Å. There are two inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to three equivalent Ta3+, three equivalent Al3+, and three equivalent B+1.50- atoms. All B–B bond lengths are 1.77 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to six Ta3+ and three equivalent B+1.50- atoms. All B–B bond lengths are 1.77 Å.

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Materials Data on Ta2Ge2O7 by Materials Project

Ta2Ge2O7 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 13–25°. There are a spread of Ta–O bond distances ranging from 1.92–2.13 Å. In the second Ta3+ site, Ta3+ is bonded to six O2- atoms to form distorted corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 2–29°. There are a spread of Ta–O bond distances ranging from 1.86–2.23 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 2.01–2.47 Å. In the second Ge4+ site, Ge4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 2.06–2.20 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ta3+ and two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ta3+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ta3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two Ta3+ atoms. In the fifth O2- site, O2- is bonded to one Ta3+ and three equivalent Ge4+ atoms to form distorted corner-sharing OTaGe3 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ta3+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ta3+ and one Ge4+ atom.

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Materials Data on Ta4Co4Si7 by Materials Project

Ta4Co4Si7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded to seven Si+2.86- atoms to form a mixture of edge, corner, and face-sharing TaSi7 pentagonal bipyramids. There are a spread of Ta–Si bond distances ranging from 2.64–2.82 Å. In the second Ta3+ site, Ta3+ is bonded to seven Si+2.86- atoms to form a mixture of edge, corner, and face-sharing TaSi7 pentagonal bipyramids. There are a spread of Ta–Si bond distances ranging from 2.63–2.83 Å. Co2+ is bonded in a 6-coordinate geometry to six Si+2.86- atoms. There are a spread of Co–Si bond distances ranging from 2.31–2.35 Å. There are four inequivalent Si+2.86- sites. In the first Si+2.86- site, Si+2.86- is bonded in a 6-coordinate geometry to one Ta3+, four equivalent Co2+, and one Si+2.86- atom. The Si–Si bond length is 2.37 Å. In the second Si+2.86- site, Si+2.86- is bonded in a 10-coordinate geometry to eight Ta3+ and two equivalent Si+2.86- atoms. There are one shorter (2.48 Å) and one longer (2.50 Å) Si–Si bond lengths. In the third Si+2.86- site, Si+2.86- is bonded in a 9-coordinate geometry to five Ta3+ and four equivalent Co2+ atoms. In the fourth Si+2.86- site, Si+2.86- is bonded in a 12-coordinate geometry to four Ta3+ and four equivalent Co2+ atoms.

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Materials Data on TaTiCN by Materials Project

TiTaCN is alpha Po-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ti4+ is bonded to three equivalent C4- and three equivalent N3- atoms to form TiC3N3 octahedra that share corners with six equivalent TaC3N3 octahedra, edges with six equivalent TiC3N3 octahedra, and edges with six equivalent TaC3N3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Ti–C bond lengths are 2.14 Å. All Ti–N bond lengths are 2.23 Å. Ta3+ is bonded to three equivalent C4- and three equivalent N3- atoms to form TaC3N3 octahedra that share corners with six equivalent TiC3N3 octahedra, edges with six equivalent TiC3N3 octahedra, and edges with six equivalent TaC3N3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Ta–C bond lengths are 2.18 Å. All Ta–N bond lengths are 2.23 Å. C4- is bonded to three equivalent Ti4+ and three equivalent Ta3+ atoms to form CTa3Ti3 octahedra that share corners with six equivalent NTa3Ti3 octahedra, edges with six equivalent CTa3Ti3 octahedra, and edges with six equivalent NTa3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. N3- is bonded to three equivalent Ti4+ and three equivalent Ta3+ atoms to form NTa3Ti3 octahedra that share corners with six equivalent CTa3Ti3 octahedra, edges with six equivalent CTa3Ti3 octahedra, and edges with six equivalent NTa3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 2–3°.

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Materials Data on SrTaNO2 by Materials Project

SrTaO2N crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Sr2+ is bonded to four equivalent N3- and eight O2- atoms to form distorted SrN4O8 cuboctahedra that share corners with twelve equivalent SrN4O8 cuboctahedra, faces with six equivalent SrN4O8 cuboctahedra, and faces with eight equivalent TaN2O4 octahedra. There are two shorter (2.91 Å) and two longer (2.93 Å) Sr–N bond lengths. There are a spread of Sr–O bond distances ranging from 2.64–3.12 Å. Ta5+ is bonded to two equivalent N3- and four O2- atoms to form TaN2O4 octahedra that share corners with six equivalent TaN2O4 octahedra and faces with eight equivalent SrN4O8 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–15°. There is one shorter (1.91 Å) and one longer (2.07 Å) Ta–N bond length. There are three shorter (2.02 Å) and one longer (2.28 Å) Ta–O bond lengths. N3- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ta5+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Sr2+ and two equivalent Ta5+ atoms.

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Materials Data on TaH6C2SeCl5 by Materials Project

TaC2H6SeCl5 is Tungsten structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four TaC2H6SeCl5 clusters. Ta5+ is bonded in a distorted octahedral geometry to one Se2- and five Cl1- atoms. The Ta–Se bond length is 2.88 Å. There are a spread of Ta–Cl bond distances ranging from 2.31–2.35 Å. C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one Se2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–Se bond length is 1.96 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ta5+ and two equivalent C2- atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the second Cl1- site, Cl1- is bonded in a 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 single-bond geometry to one Ta5+ atom.

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Materials Data on TaSiNi by Materials Project

Ni(Ta)Si crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ta3+ is bonded to five equivalent Si4- atoms to form distorted TaSi5 trigonal bipyramids that share corners with eight equivalent NiSi4 tetrahedra, corners with eight equivalent TaSi5 trigonal bipyramids, edges with six equivalent NiSi4 tetrahedra, and edges with six equivalent TaSi5 trigonal bipyramids. There are a spread of Ta–Si bond distances ranging from 2.63–2.66 Å. Ni1+ is bonded to four equivalent Si4- atoms to form NiSi4 tetrahedra that share corners with eight equivalent NiSi4 tetrahedra, corners with eight equivalent TaSi5 trigonal bipyramids, edges with two equivalent NiSi4 tetrahedra, and edges with six equivalent TaSi5 trigonal bipyramids. There are a spread of Ni–Si bond distances ranging from 2.30–2.36 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Ta3+ and four equivalent Ni1+ atoms.

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