cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1704465
title: Materials Data on Ba6Nd2Al4O15 by Materials Project

description: Ba6Nd2Al4O15 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.52–3.38 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.14 Å. In the third Ba2+ site, Ba2+ is bonded to eight O2- atoms to form distorted BaO8 hexagonal bipyramids that share corners with two equivalent BaO8 hexagonal bipyramids, corners with two equivalent AlO4 tetrahedra, edges with four equivalent AlO4 tetrahedra, and faces with two equivalent NdO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.70–3.10 Å. In the fourth 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 2.80–2.97 Å. Nd3+ is bonded to six O2- atoms to form NdO6 octahedra that share corners with six AlO4 tetrahedra and a faceface with one BaO8 hexagonal bipyramid. There are a spread of Nd–O bond distances ranging from 2.33–2.50 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one BaO8 hexagonal bipyramid and corners with four equivalent NdO6 octahedra. The corner-sharing octahedra tilt angles range from 11–40°. There is three shorter (1.80 Å) and one longer (1.81 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent NdO6 octahedra, a cornercorner with one AlO4 tetrahedra, and edges with two equivalent BaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 10–35°. There are a spread of Al–O bond distances ranging from 1.76–1.80 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Nd3+, and one Al3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Al3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Nd3+, and one Al3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+, one Nd3+, and one Al3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Nd3+, and one Al3+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Al3+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Nd3+, and one Al3+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Nd3+, and one Al3+ atom.
DOI: 10.17188/1704469
title: Materials Data on CaBi2O5 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1704470
title: Materials Data on Pu3Ru by Materials Project

description: Pu3Ru crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded to eight Pu and four equivalent Ru atoms to form distorted PuPu8Ru4 cuboctahedra that share corners with twelve equivalent PuPu8Ru4 cuboctahedra, edges with eight equivalent PuPu8Ru4 cuboctahedra, edges with eight equivalent RuPu12 cuboctahedra, faces with four equivalent RuPu12 cuboctahedra, and faces with ten equivalent PuPu8Ru4 cuboctahedra. There are four shorter (2.85 Å) and four longer (3.25 Å) Pu–Pu bond lengths. All Pu–Ru bond lengths are 3.25 Å. In the second Pu site, Pu is bonded in a square co-planar geometry to eight equivalent Pu and four equivalent Ru atoms. All Pu–Ru bond lengths are 2.85 Å. Ru is bonded to twelve Pu atoms to form distorted RuPu12 cuboctahedra that share corners with four equivalent RuPu12 cuboctahedra, edges with eight equivalent RuPu12 cuboctahedra, edges with sixteen equivalent PuPu8Ru4 cuboctahedra, faces with four equivalent RuPu12 cuboctahedra, and faces with eight equivalent PuPu8Ru4 cuboctahedra.
DOI: 10.17188/1704472
title: Materials Data on Li6V3P8O29 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1704474
title: Materials Data on Sc2ZnPd by Materials Project

description: Sc2PdZn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sc2PdZn ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to one Pd and one Zn atom. The Sc–Pd bond length is 2.38 Å. The Sc–Zn bond length is 2.74 Å. Pd is bonded in a linear geometry to two equivalent Sc atoms. Zn is bonded in a linear geometry to two equivalent Sc atoms.
DOI: 10.17188/1704475
title: Materials Data on Ce2Cu3Sb4 by Materials Project

description: Ce2Cu3Sb4 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (3.30 Å) and four longer (3.35 Å) Ce–Sb bond lengths. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (3.40 Å) and four longer (3.47 Å) Ce–Sb bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four Sb3- atoms to form a mixture of corner and edge-sharing CuSb4 tetrahedra. There are two shorter (2.63 Å) and two longer (2.71 Å) Cu–Sb bond lengths. In the second Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are one shorter (2.48 Å) and four longer (2.63 Å) Cu–Sb bond lengths. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 10-coordinate geometry to four Ce3+, two equivalent Cu2+, and four equivalent Sb3- atoms. All Sb–Sb bond lengths are 3.18 Å. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to four equivalent Ce3+ and five Cu2+ atoms. In the third Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four equivalent Cu2+ atoms.
DOI: 10.17188/1704476
title: Materials Data on CaRe3H9(S2O3)2 by Materials Project

description: CaRe3H9(S2O3)2 crystallizes in the trigonal P-3 space group. The structure is two-dimensional and consists of one CaRe3H9(S2O3)2 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.28 Å) and three longer (2.63 Å) Ca–O bond lengths. Re3+ is bonded to four S2- and one O2- atom to form distorted edge-sharing ReS4O square pyramids. There are two shorter (2.43 Å) and two longer (2.44 Å) Re–S bond lengths. The Re–O bond length is 2.10 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Re3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Re3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one Re3+, and one H1+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms.
DOI: 10.17188/1704478
title: Materials Data on KCa3 by Materials Project

description: KCa3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K is bonded in a body-centered cubic geometry to eight equivalent Ca atoms. All K–Ca bond lengths are 3.93 Å. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a body-centered cubic geometry to four equivalent K and four equivalent Ca atoms. All Ca–Ca bond lengths are 3.93 Å. In the second Ca site, Ca is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.
DOI: 10.17188/1704479
title: Materials Data on V4O5F7 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1704480
title: Materials Data on Cs2TaTlF6 by Materials Project

description: Cs2TaTlF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent TaF6 octahedra, and faces with four equivalent TlF6 octahedra. All Cs–F bond lengths are 3.45 Å. Ta3+ is bonded to six equivalent F1- atoms to form TaF6 octahedra that share corners with six equivalent TlF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–F bond lengths are 2.07 Å. Tl1+ is bonded to six equivalent F1- atoms to form TlF6 octahedra that share corners with six equivalent TaF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–F bond lengths are 2.79 Å. F1- is bonded in a 1-coordinate geometry to four equivalent Cs1+, one Ta3+, and one Tl1+ atom.
DOI: 10.17188/1704481
title: Materials Data on Ba2CdP4(H3O8)2 by Materials Project

description: Ba2CdP4(H3O8)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.08 Å. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.25–2.42 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CdO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 35–42°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.51 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Cd2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Cd2+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Cd2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one P5+, and one H1+ atom.
DOI: 10.17188/1704482
title: Materials Data on Li5Co3O8 by Materials Project

description: Li5Co3O8 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 1.99–2.21 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four CoO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.07–2.18 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 1.99–2.19 Å. There are two inequivalent Co+3.67+ sites. In the first Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Co–O bond distances ranging from 1.74–2.22 Å. In the second Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Co–O bond distances ranging from 1.91–2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Co+3.67+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three Co+3.67+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O2- site, O2- is bonded to four Li1+ and two equivalent Co+3.67+ atoms to form a mixture of corner and edge-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fourth O2- site, O2- is bonded to five Li1+ and one Co+3.67+ atom to form a mixture of corner and edge-sharing OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 0–7°.
DOI: 10.17188/1704483
title: Materials Data on Na3Hf by Materials Project

description: Na3Hf is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na is bonded to eight equivalent Na and four equivalent Hf atoms to form NaNa8Hf4 cuboctahedra that share corners with twelve equivalent NaNa8Hf4 cuboctahedra, edges with eight equivalent HfNa12 cuboctahedra, edges with sixteen equivalent NaNa8Hf4 cuboctahedra, faces with four equivalent HfNa12 cuboctahedra, and faces with fourteen equivalent NaNa8Hf4 cuboctahedra. All Na–Na bond lengths are 3.44 Å. All Na–Hf bond lengths are 3.44 Å. Hf is bonded to twelve equivalent Na atoms to form HfNa12 cuboctahedra that share corners with twelve equivalent HfNa12 cuboctahedra, edges with twenty-four equivalent NaNa8Hf4 cuboctahedra, faces with six equivalent HfNa12 cuboctahedra, and faces with twelve equivalent NaNa8Hf4 cuboctahedra.
DOI: 10.17188/1704484
title: Materials Data on CsZnFeF6 by Materials Project

description: CsZnFeF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded to six F1- atoms to form CsF6 octahedra that share corners with six equivalent FeF6 octahedra and corners with six equivalent ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 67–70°. There are a spread of Cs–F bond distances ranging from 3.22–3.36 Å. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent FeF6 octahedra, corners with four equivalent ZnF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 41–70°. There is four shorter (1.95 Å) and two longer (2.00 Å) Fe–F bond length. Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with two equivalent ZnF6 octahedra, corners with four equivalent FeF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 43–70°. There are two shorter (2.01 Å) and four longer (2.09 Å) Zn–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Zn2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Fe3+, and one Zn2+ atom.
DOI: 10.17188/1704486
title: Materials Data on Tb4Al2O9 by Materials Project

description: Tb4Al2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with three AlO4 tetrahedra, edges with two equivalent TbO6 octahedra, and edges with two AlO4 tetrahedra. There are a spread of Tb–O bond distances ranging from 2.27–2.55 Å. In the second Tb3+ site, Tb3+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with five AlO4 tetrahedra and edges with two equivalent TbO7 pentagonal bipyramids. There are a spread of Tb–O bond distances ranging from 2.24–2.39 Å. In the third Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.28–2.67 Å. In the fourth Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tb–O bond distances ranging from 2.28–2.37 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent TbO6 octahedra, a cornercorner with one TbO7 pentagonal bipyramid, a cornercorner with one AlO4 tetrahedra, and an edgeedge with one TbO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent TbO6 octahedra, corners with two equivalent TbO7 pentagonal bipyramids, a cornercorner with one AlO4 tetrahedra, and an edgeedge with one TbO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 39–54°. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tb3+ and one Al3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Al3+ atom. In the third O2- site, O2- is bonded to two Tb3+ and two Al3+ atoms to form a mixture of distorted edge and corner-sharing OTb2Al2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Al3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tb3+ and one Al3+ atom. In the sixth O2- site, O2- is bonded to four Tb3+ atoms to form OTb4 tetrahedra that share corners with five OTb2Al2 tetrahedra and edges with two OTb4 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Al3+ atom. In the eighth O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the ninth O2- site, O2- is bonded to three Tb3+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing OTb3Al tetrahedra.
DOI: 10.17188/1704487
title: Materials Data on Ta2Ni3Te5 by Materials Project

description: Ta2Ni3Te5 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Ta2Ni3Te5 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded to five Te2- atoms to form TaTe5 square pyramids that share a cornercorner with one TaTe5 square pyramid, corners with two equivalent NiTe4 tetrahedra, edges with two equivalent TaTe5 square pyramids, and edges with five NiTe4 tetrahedra. There are a spread of Ta–Te bond distances ranging from 2.78–2.90 Å. In the second Ta3+ site, Ta3+ is bonded to five Te2- atoms to form TaTe5 square pyramids that share a cornercorner with one TaTe5 square pyramid, corners with two equivalent NiTe4 tetrahedra, edges with two equivalent TaTe5 square pyramids, and edges with five NiTe4 tetrahedra. There are a spread of Ta–Te bond distances ranging from 2.78–2.91 Å. There are three inequivalent Ni+1.33+ sites. In the first Ni+1.33+ site, Ni+1.33+ is bonded to four Te2- atoms to form NiTe4 tetrahedra that share corners with two equivalent TaTe5 square pyramids, corners with three NiTe4 tetrahedra, edges with three TaTe5 square pyramids, and edges with two equivalent NiTe4 tetrahedra. There are a spread of Ni–Te bond distances ranging from 2.59–2.75 Å. In the second Ni+1.33+ site, Ni+1.33+ is bonded to four Te2- atoms to form distorted NiTe4 tetrahedra that share corners with four NiTe4 tetrahedra and edges with four TaTe5 square pyramids. There are two shorter (2.55 Å) and two longer (2.58 Å) Ni–Te bond lengths. In the third Ni+1.33+ site, Ni+1.33+ is bonded to four Te2- atoms to form NiTe4 tetrahedra that share corners with two equivalent TaTe5 square pyramids, corners with three NiTe4 tetrahedra, edges with three TaTe5 square pyramids, and edges with two equivalent NiTe4 tetrahedra. There are a spread of Ni–Te bond distances ranging from 2.59–2.77 Å. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ta3+ and three Ni+1.33+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Ta3+ and two Ni+1.33+ atoms. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Ta3+ and two Ni+1.33+ atoms. In the fourth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Ta3+ and two equivalent Ni+1.33+ atoms. In the fifth Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ta3+ and three Ni+1.33+ atoms.