cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1282748
title: Materials Data on Nd(SmSb)3 by Materials Project

description: Nd(SmSb)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded to six equivalent Sb3- atoms to form distorted SmSb6 octahedra that share corners with three equivalent NdSb6 octahedra, corners with twelve SmSb6 octahedra, edges with three equivalent SmSb6 octahedra, edges with three equivalent NdSb6 octahedra, a faceface with one NdSb6 octahedra, and faces with four SmSb6 octahedra. The corner-sharing octahedra tilt angles range from 19–49°. There are three shorter (3.14 Å) and three longer (3.39 Å) Sm–Sb bond lengths. In the second Sm2+ site, Sm2+ is bonded to six equivalent Sb3- atoms to form distorted SmSb6 octahedra that share corners with three equivalent NdSb6 octahedra, corners with twelve SmSb6 octahedra, edges with six SmSb6 octahedra, faces with two SmSb6 octahedra, and faces with three equivalent NdSb6 octahedra. The corner-sharing octahedra tilt angles range from 18–49°. There are three shorter (3.13 Å) and three longer (3.40 Å) Sm–Sb bond lengths. In the third Sm2+ site, Sm2+ is bonded to six equivalent Sb3- atoms to form distorted SmSb6 octahedra that share corners with three equivalent NdSb6 octahedra, corners with twelve SmSb6 octahedra, edges with three equivalent SmSb6 octahedra, edges with three equivalent NdSb6 octahedra, a faceface with one NdSb6 octahedra, and faces with four SmSb6 octahedra. The corner-sharing octahedra tilt angles range from 19–49°. There are three shorter (3.14 Å) and three longer (3.39 Å) Sm–Sb bond lengths. Nd3+ is bonded to six equivalent Sb3- atoms to form distorted NdSb6 octahedra that share corners with six equivalent NdSb6 octahedra, corners with nine SmSb6 octahedra, edges with six SmSb6 octahedra, and faces with five SmSb6 octahedra. The corner-sharing octahedra tilt angles range from 18–49°. There are three shorter (3.15 Å) and three longer (3.40 Å) Nd–Sb bond lengths. Sb3- is bonded to six Sm2+ and two equivalent Nd3+ atoms to form a mixture of distorted face, edge, and corner-sharing SbNd2Sm6 hexagonal bipyramids.
DOI: 10.17188/1282749
title: Materials Data on Na3Nd5Cl18 by Materials Project

description: Na3Nd5Cl18 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are six shorter (3.01 Å) and three longer (3.13 Å) Na–Cl bond lengths. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are three shorter (2.76 Å) and three longer (3.20 Å) Na–Cl bond lengths. There are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Nd–Cl bond distances ranging from 2.88–3.01 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are six shorter (2.90 Å) and three longer (3.00 Å) Nd–Cl bond lengths. In the third Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Nd–Cl bond distances ranging from 2.92–2.95 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Nd3+ atoms. In the second Cl1- site, Cl1- is bonded to two Na1+ and two Nd3+ atoms to form a mixture of distorted edge and corner-sharing ClNa2Nd2 tetrahedra. In the third Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Nd3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Nd3+ atoms.
DOI: 10.17188/1282751
title: Materials Data on K2ThF6 by Materials Project

description: K2ThF6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.72–2.87 Å. In the second K1+ site, K1+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.65–2.80 Å. Th4+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Th–F bond distances ranging from 2.27–2.49 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to three K1+ and one Th4+ atom to form a mixture of distorted corner and edge-sharing FK3Th tetrahedra. In the second F1- site, F1- is bonded to three K1+ and one Th4+ atom to form a mixture of distorted corner and edge-sharing FK3Th tetrahedra. In the third F1- site, F1- is bonded to two K1+ and two equivalent Th4+ atoms to form a mixture of distorted corner and edge-sharing FK2Th2 tetrahedra.
DOI: 10.17188/1282752
title: Materials Data on LaZr9O20 by Materials Project

description: LaZr9O20 is Fluorite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. La is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.41–2.43 Å. There are five inequivalent Zr sites. In the first Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.19–2.29 Å. In the second Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.18–2.30 Å. In the third Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.20–2.29 Å. In the fourth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.19–2.29 Å. In the fifth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.19–2.30 Å. There are ten inequivalent O sites. In the first O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the second O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the third O site, O is bonded to one La and three Zr atoms to form a mixture of edge and corner-sharing OLaZr3 tetrahedra. In the fourth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fifth O site, O is bonded to one La and three Zr atoms to form a mixture of edge and corner-sharing OLaZr3 tetrahedra. In the sixth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the seventh O site, O is bonded to one La and three Zr atoms to form a mixture of edge and corner-sharing OLaZr3 tetrahedra. In the eighth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the ninth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the tenth O site, O is bonded to one La and three Zr atoms to form a mixture of edge and corner-sharing OLaZr3 tetrahedra.
DOI: 10.17188/1282754
title: Materials Data on Co2SbTe (SG:187) 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: 10.17188/1282755
title: Materials Data on KPF6 by Materials Project

description: KPF6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share edges with six equivalent KF12 cuboctahedra and edges with six equivalent PF6 octahedra. All K–F bond lengths are 3.09 Å. P5+ is bonded to six equivalent F1- atoms to form PF6 octahedra that share edges with six equivalent KF12 cuboctahedra. All P–F bond lengths are 1.64 Å. F1- is bonded in a single-bond geometry to two equivalent K1+ and one P5+ atom.
DOI: 10.17188/1282756
title: Materials Data on Mn3(SiTe3)2 by Materials Project

description: Mn3Si2Te6 is Spinel-like structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six equivalent Te1- atoms to form MnTe6 octahedra that share corners with three equivalent MnTe6 octahedra, corners with six equivalent SiSiTe3 tetrahedra, edges with three equivalent MnTe6 octahedra, and a faceface with one MnTe6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are three shorter (2.89 Å) and three longer (2.91 Å) Mn–Te bond lengths. In the second Mn2+ site, Mn2+ is bonded to six equivalent Te1- atoms to form MnTe6 octahedra that share corners with six equivalent MnTe6 octahedra, corners with six equivalent SiSiTe3 tetrahedra, and faces with two equivalent MnTe6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Mn–Te bond lengths are 2.90 Å. Si is bonded to one Si and three equivalent Te1- atoms to form SiSiTe3 tetrahedra that share corners with nine MnTe6 octahedra. The corner-sharing octahedra tilt angles range from 58–77°. The Si–Si bond length is 2.39 Å. All Si–Te bond lengths are 2.55 Å. Te1- is bonded in a distorted rectangular see-saw-like geometry to three Mn2+ and one Si atom.
DOI: 10.17188/1282758
title: Materials Data on K(FeAs)2 (SG:139) 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: 10.17188/1282759
title: Materials Data on Mn(InTe2)2 by Materials Project

description: MnIn2Te4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Mn2+ is bonded to four Te2- atoms to form MnTe4 tetrahedra that share corners with eight equivalent InTe4 tetrahedra. All Mn–Te bond lengths are 2.74 Å. In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with four equivalent MnTe4 tetrahedra and corners with four equivalent InTe4 tetrahedra. All In–Te bond lengths are 2.85 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to one Mn2+ and two equivalent In3+ atoms. In the second Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to one Mn2+ and two equivalent In3+ atoms. In the third Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to one Mn2+ and two equivalent In3+ atoms.
DOI: 10.17188/1282760
title: Materials Data on Li2FeBr4 (SG:74) 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: 10.17188/1282762
title: Materials Data on Li2CuP by Materials Project

description: Li2CuP is Sodium arsenide-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one Li1+ and four equivalent P3- atoms. The Li–Li bond length is 2.33 Å. There are one shorter (2.53 Å) and three longer (2.58 Å) Li–P bond lengths. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one Li1+, three equivalent Cu1+, and four equivalent P3- atoms. All Li–Cu bond lengths are 2.58 Å. There are one shorter (2.53 Å) and three longer (2.61 Å) Li–P bond lengths. Cu1+ is bonded in a distorted trigonal planar geometry to three equivalent Li1+ and three equivalent P3- atoms. All Cu–P bond lengths are 2.32 Å. P3- is bonded in a 11-coordinate geometry to eight Li1+ and three equivalent Cu1+ atoms.
DOI: 10.17188/1282763
title: Materials Data on Cu6BiS6 by Materials Project

description: Cu6BiS6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.22 Å) and one longer (2.24 Å) Cu–S bond lengths. In the second Cu+1.50+ site, Cu+1.50+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.28–2.46 Å. In the third Cu+1.50+ site, Cu+1.50+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent BiS6 octahedra and corners with six equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Cu–S bond distances ranging from 2.30–2.35 Å. In the fourth Cu+1.50+ site, Cu+1.50+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.17 Å) and two longer (2.31 Å) Cu–S bond lengths. In the fifth Cu+1.50+ site, Cu+1.50+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.50 Å. In the sixth Cu+1.50+ site, Cu+1.50+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.19–2.22 Å. Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with three equivalent CuS4 tetrahedra and edges with six equivalent BiS6 octahedra. There are a spread of Bi–S bond distances ranging from 2.75–2.84 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Cu+1.50+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu+1.50+ and three equivalent Bi3+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu+1.50+ and three equivalent Bi3+ atoms. In the fourth S2- site, S2- is bonded to four Cu+1.50+ atoms to form corner-sharing SCu4 tetrahedra. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to six Cu+1.50+ atoms. In the sixth S2- site, S2- is bonded to five Cu+1.50+ atoms to form distorted corner-sharing SCu5 trigonal bipyramids.
DOI: 10.17188/1282765
title: Materials Data on K3(VS2)5 by Materials Project

description: K3(VS2)5 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.12–3.22 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.08–3.22 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are four shorter (3.16 Å) and two longer (3.18 Å) K–S bond lengths. There are five inequivalent V+3.40+ sites. In the first V+3.40+ site, V+3.40+ is bonded to six S2- atoms to form edge-sharing VS6 octahedra. There are a spread of V–S bond distances ranging from 2.36–2.46 Å. In the second V+3.40+ site, V+3.40+ is bonded to six S2- atoms to form edge-sharing VS6 octahedra. There are a spread of V–S bond distances ranging from 2.37–2.45 Å. In the third V+3.40+ site, V+3.40+ is bonded to six S2- atoms to form edge-sharing VS6 octahedra. There are a spread of V–S bond distances ranging from 2.31–2.52 Å. In the fourth V+3.40+ site, V+3.40+ is bonded to six S2- atoms to form edge-sharing VS6 octahedra. There are a spread of V–S bond distances ranging from 2.33–2.51 Å. In the fifth V+3.40+ site, V+3.40+ is bonded to six S2- atoms to form edge-sharing VS6 octahedra. There are a spread of V–S bond distances ranging from 2.31–2.51 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted square pyramidal geometry to two K1+ and three V+3.40+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two K1+ and three V+3.40+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two K1+ and three V+3.40+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two K1+ and three V+3.40+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to two K1+ and three V+3.40+ atoms. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one K1+ and three V+3.40+ atoms. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one K1+ and three V+3.40+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to two K1+ and three V+3.40+ atoms. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to two K1+ and three V+3.40+ atoms. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to two K1+ and three V+3.40+ atoms.
DOI: 10.17188/1282766
title: Materials Data on Na3NO2 by Materials Project

description: Na3NO2 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.68 Å. In the second Na1+ site, Na1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.25 Å) and two longer (2.61 Å) Na–O bond lengths. N1+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.28 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to six Na1+ atoms to form corner-sharing ONa6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one N1+ atom.
DOI: 10.17188/1282767
title: Materials Data on Hf6PbO18 by Materials Project

description: Hf6PbO18 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to six O atoms to form HfO6 octahedra that share corners with six HfO6 octahedra and a faceface with one PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Hf–O bond distances ranging from 2.04–2.11 Å. In the second Hf site, Hf is bonded to six O atoms to form HfO6 octahedra that share corners with six HfO6 octahedra and faces with two equivalent PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are two shorter (2.07 Å) and four longer (2.08 Å) Hf–O bond lengths. Pb is bonded to twelve O atoms to form PbO12 cuboctahedra that share faces with eight HfO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.78–2.83 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Hf atoms. In the second O site, O is bonded in a linear geometry to two Hf and one Pb atom. In the third O site, O is bonded in a distorted linear geometry to two equivalent Hf and one Pb atom. In the fourth O site, O is bonded in a linear geometry to two equivalent Hf and one Pb atom. In the fifth O site, O is bonded in a linear geometry to two equivalent Hf atoms. In the sixth O site, O is bonded in a linear geometry to two equivalent Hf atoms. In the seventh O site, O is bonded in a linear geometry to two Hf and one Pb atom.
DOI: 10.17188/1282768
title: Materials Data on Al3NO3 by Materials Project

description: Al3O3N is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to one N3- and three O2- atoms to form corner-sharing AlNO3 tetrahedra. The corner-sharing octahedra tilt angles range from 56–61°. The Al–N bond length is 1.83 Å. All Al–O bond lengths are 1.85 Å. In the second Al3+ site, Al3+ is bonded to one N3- and five O2- atoms to form AlNO5 octahedra that share corners with six equivalent AlNO3 tetrahedra and edges with six AlNO5 octahedra. The Al–N bond length is 1.89 Å. There are a spread of Al–O bond distances ranging from 1.95–1.98 Å. In the third Al3+ site, Al3+ is bonded to two equivalent N3- and four O2- atoms to form AlN2O4 octahedra that share corners with six equivalent AlNO3 tetrahedra and edges with six AlNO5 octahedra. Both Al–N bond lengths are 1.92 Å. There is two shorter (1.98 Å) and two longer (1.99 Å) Al–O bond length. N3- is bonded to four Al3+ atoms to form distorted corner-sharing NAl4 trigonal pyramids. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms.
DOI: 10.17188/1282769
title: Materials Data on Li5AuO4 by Materials Project

description: Li5AuO4 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 in a distorted linear geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.50 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.98–2.04 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.69 Å. Au3+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.06 Å) Au–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Au3+ atom. In the second O2- site, O2- is bonded in a 8-coordinate geometry to seven Li1+ and one Au3+ atom.
DOI: 10.17188/1282770
title: Materials Data on Nb3(CuTe3)2 by Materials Project

description: Nb3(CuTe3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Nb+3.33+ sites. In the first Nb+3.33+ site, Nb+3.33+ is bonded to six Te2- atoms to form distorted edge-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.81–3.05 Å. In the second Nb+3.33+ site, Nb+3.33+ is bonded in a 5-coordinate geometry to six Te2- atoms. There are a spread of Nb–Te bond distances ranging from 2.75–3.50 Å. In the third Nb+3.33+ site, Nb+3.33+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Nb–Te bond distances ranging from 2.71–3.00 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to five Te2- atoms. There are a spread of Cu–Te bond distances ranging from 2.63–3.38 Å. In the second Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to three Te2- atoms. There are a spread of Cu–Te bond distances ranging from 2.57–3.13 Å. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb+3.33+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb+3.33+ and one Cu1+ atom. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three Nb+3.33+ and one Cu1+ atom. In the fourth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Nb+3.33+ and three Cu1+ atoms. In the fifth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Nb+3.33+ and two equivalent Cu1+ atoms. In the sixth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+3.33+ and one Cu1+ atom.