cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1681504
title: Materials Data on Cu2MoSeO7 by Materials Project

description: MoCu2SeO7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent CuO5 square pyramids. There are a spread of Mo–O bond distances ranging from 1.77–1.87 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.74 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with two equivalent MoO4 tetrahedra and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.94–2.31 Å. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.74 Å) and one longer (1.78 Å) Se–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one Cu2+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Mo6+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Cu2+ atoms.
DOI: 10.17188/1681505
title: Materials Data on Cs2PrAgCl6 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: 10.17188/1681506
title: Materials Data on Fe2O3F 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: 10.17188/1681507
title: Materials Data on Dy4Ni13C4 by Materials Project

description: Dy4Ni13C4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 6-coordinate geometry to fourteen Ni atoms. There are a spread of Dy–Ni bond distances ranging from 2.68–3.04 Å. In the second Dy site, Dy is bonded in a 5-coordinate geometry to eleven Ni and four equivalent C atoms. There are a spread of Dy–Ni bond distances ranging from 2.63–3.21 Å. All Dy–C bond lengths are 2.71 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a linear geometry to four Dy and two equivalent C atoms. Both Ni–C bond lengths are 1.93 Å. In the second Ni site, Ni is bonded to four equivalent Dy and eight Ni atoms to form NiDy4Ni8 cuboctahedra that share corners with four equivalent CNi6 octahedra and faces with two equivalent NiDy4Ni8 cuboctahedra. The corner-sharing octahedral tilt angles are 34°. There are four shorter (2.41 Å) and four longer (2.51 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a distorted bent 150 degrees geometry to four Dy and two C atoms. There is one shorter (1.89 Å) and one longer (1.91 Å) Ni–C bond length. In the fourth Ni site, Ni is bonded in a single-bond geometry to four Dy, three Ni, and one C atom. Both Ni–Ni bond lengths are 2.43 Å. The Ni–C bond length is 1.87 Å. In the fifth Ni site, Ni is bonded in a 3-coordinate geometry to three Dy and six Ni atoms. There are two inequivalent C sites. In the first C site, C is bonded in a 7-coordinate geometry to four equivalent Dy, two equivalent Ni, and one C atom. The C–C bond length is 1.36 Å. In the second C site, C is bonded to six Ni atoms to form CNi6 octahedra that share corners with two equivalent NiDy4Ni8 cuboctahedra and corners with two equivalent CNi6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1681508
title: Materials Data on CsVNiF6 by Materials Project

description: CsVNiF6 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 VF6 octahedra and corners with six equivalent NiF6 octahedra. The corner-sharing octahedra tilt angles range from 68–70°. There are a spread of Cs–F bond distances ranging from 3.16–3.26 Å. V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra, corners with four equivalent NiF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 40–70°. There is four shorter (1.94 Å) and two longer (2.02 Å) V–F bond length. Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent NiF6 octahedra, corners with four equivalent VF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 43–68°. There are two shorter (1.98 Å) and four longer (2.06 Å) Ni–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 V3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Ni2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one V3+, and one Ni2+ atom.
DOI: 10.17188/1681509
title: Materials Data on Ba(ReN2)2 by Materials Project

description: Ba(ReN2)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six equivalent N3- atoms to form BaN6 octahedra that share corners with twelve equivalent ReN4 tetrahedra. All Ba–N bond lengths are 3.06 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of Ba–N bond distances ranging from 2.74–3.07 Å. Re5+ is bonded to four N3- atoms to form ReN4 tetrahedra that share corners with two equivalent BaN6 octahedra and corners with four equivalent ReN4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–72°. There are a spread of Re–N bond distances ranging from 1.81–2.02 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Re5+ atoms. In the second N3- site, N3- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent Re5+ atoms.
DOI: 10.17188/1681510
title: Materials Data on Nd12InPt7 by Materials Project

description: Nd12Pt7In crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to five Pt and one In atom. There are a spread of Nd–Pt bond distances ranging from 2.97–3.41 Å. The Nd–In bond length is 3.38 Å. In the second Nd site, Nd is bonded in a 2-coordinate geometry to five Pt atoms. There are a spread of Nd–Pt bond distances ranging from 2.86–3.72 Å. In the third Nd site, Nd is bonded in a 4-coordinate geometry to four Pt atoms. There are two shorter (2.92 Å) and two longer (3.14 Å) Nd–Pt bond lengths. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 8-coordinate geometry to eight equivalent Nd atoms. In the second Pt site, Pt is bonded in a 6-coordinate geometry to nine Nd atoms. In the third Pt site, Pt is bonded in a 10-coordinate geometry to eight Nd atoms. In is bonded in a body-centered cubic geometry to eight equivalent Nd atoms.
DOI: 10.17188/1681511
title: Materials Data on KCa9Mn(PO4)7 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: 10.17188/1681512
title: Materials Data on CdGeO3 by Materials Project

description: CdGeO3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Cd2+ is bonded to five O2- atoms to form corner-sharing CdO5 square pyramids. There are a spread of Cd–O bond distances ranging from 2.24–2.37 Å. Ge4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Ge–O bond distances ranging from 1.76–2.19 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Cd2+, one Ge4+, and two equivalent O2- atoms. Both O–O bond lengths are 1.78 Å. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Cd2+ and one Ge4+ atom.
DOI: 10.17188/1681513
title: Materials Data on Pr3Co13B2 by Materials Project

description: Pr3Co13B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Pr–Co bond distances ranging from 2.95–3.27 Å. In the second Pr site, Pr is bonded in a 12-coordinate geometry to twelve equivalent Co and six equivalent B atoms. All Pr–Co bond lengths are 2.94 Å. All Pr–B bond lengths are 2.95 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Pr and eight Co atoms to form a mixture of edge, face, and corner-sharing CoPr4Co8 cuboctahedra. There are four shorter (2.46 Å) and four longer (2.56 Å) Co–Co bond lengths. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Pr and six Co atoms. All Co–Co bond lengths are 2.48 Å. In the third Co site, Co is bonded in a distorted L-shaped geometry to four Pr, two equivalent Co, and two equivalent B atoms. Both Co–B bond lengths are 2.07 Å. B is bonded in a 6-coordinate geometry to three equivalent Pr and six equivalent Co atoms.
DOI: 10.17188/1681514
title: Materials Data on H2INO2 by Materials Project

description: NH2O2I crystallizes in the tetragonal I4_1/a space group. The structure is one-dimensional and consists of eight ammonia molecules and four O2I ribbons oriented in the (0, 1, 0) direction. In each O2I ribbon, O2- is bonded in a bent 120 degrees geometry to one O2- and one I1- atom. The O–O bond length is 1.39 Å. The O–I bond length is 2.19 Å. I1- is bonded in a linear geometry to two equivalent O2- atoms.
DOI: 10.17188/1681515
title: Materials Data on LiCrPO4 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: 10.17188/1681516
title: Materials Data on Fe6O5F7 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: 10.17188/1681517
title: Materials Data on BaNd2In2O7 by Materials Project

description: BaNd2In2O7 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.26 Å. Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.28–2.71 Å. In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 13–38°. There are a spread of In–O bond distances ranging from 2.14–2.36 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent In3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent In3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Nd3+, and two equivalent In3+ atoms to form distorted edge-sharing OBa2Nd2In2 octahedra. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent In3+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Nd3+ and one In3+ atom.
DOI: 10.17188/1681518
title: Materials Data on LiNiO2 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: 10.17188/1681519
title: Materials Data on Li3Fe8(BO3)8 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: 10.17188/1681520
title: Materials Data on ZrSb3 by Materials Project

description: ZrSb3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr3+ is bonded to twelve equivalent Sb1- atoms to form a mixture of corner and face-sharing ZrSb12 cuboctahedra. There are six shorter (3.24 Å) and six longer (3.30 Å) Zr–Sb bond lengths. Sb1- is bonded in a 4-coordinate geometry to four equivalent Zr3+ atoms.
DOI: 10.17188/1681521
title: Materials Data on TlSbWO6 by Materials Project

description: WTlSbO6 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–41°. There are a spread of W–O bond distances ranging from 1.92–1.98 Å. Tl1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.89 Å) and two longer (2.95 Å) Tl–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of Sb–O bond distances ranging from 1.99–2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Tl1+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one W6+, one Tl1+, and one Sb5+ atom.
DOI: 10.17188/1681522
title: Materials Data on LiVF4 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: 10.17188/1681523
title: Materials Data on CsEu(MoO4)2 by Materials Project

description: CsEu(MoO4)2 crystallizes in the orthorhombic Pccm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (3.12 Å) and four longer (3.34 Å) Cs–O bond lengths. Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.55 Å) Eu–O bond lengths. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–1.86 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Eu3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Eu3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Mo6+ atom.
DOI: 10.17188/1681524
title: Materials Data on La4Cu3SeO12 by Materials Project

description: La4Cu3SeO12 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, faces with two equivalent SeO6 octahedra, and faces with six equivalent CuO6 octahedra. All La–O bond lengths are 2.77 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent SeO6 octahedra, corners with four equivalent CuO6 octahedra, and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.96 Å) and two longer (2.09 Å) Cu–O bond lengths. Se6+ is bonded to six equivalent O2- atoms to form SeO6 octahedra that share corners with six equivalent CuO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Se–O bond lengths are 1.83 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+, one Cu2+, and one Se6+ atom.
DOI: 10.17188/1681525
title: Materials Data on BaYbFe4O7 by Materials Project

description: BaYbFe4O7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.20 Å. Yb2+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with twelve FeO4 tetrahedra. There are a spread of Yb–O bond distances ranging from 2.25–2.45 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent YbO6 octahedra and corners with six FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–67°. There are a spread of Fe–O bond distances ranging from 1.96–2.12 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent YbO6 octahedra and corners with six FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of Fe–O bond distances ranging from 1.89–1.96 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Yb2+, and two Fe+2.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Yb2+, and two Fe+2.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+, one Yb2+, and two equivalent Fe+2.50+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Yb2+, and two equivalent Fe+2.50+ atoms. In the fifth O2- site, O2- is bonded in a tetrahedral geometry to four Fe+2.50+ atoms.
DOI: 10.17188/1681526
title: Materials Data on Ta2Fe(NF2)6 by Materials Project

description: (TaF6)2FeN6 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of four FeN6 clusters and eight TaF6 clusters. In each FeN6 cluster, Fe3+ is bonded in an octahedral geometry to six equivalent N+0.17- atoms. All Fe–N bond lengths are 2.01 Å. N+0.17- is bonded in a single-bond geometry to one Fe3+ atom. In each TaF6 cluster, Ta5+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Ta–F bond lengths are 1.92 Å. F1- is bonded in a single-bond geometry to one Ta5+ atom.
DOI: 10.17188/1681527
title: Materials Data on La2NiWO6 by Materials Project

description: La2WNiO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. La3+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, faces with four equivalent WO6 octahedra, and faces with four equivalent NiO6 octahedra. All La–O bond lengths are 2.84 Å. W4+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent NiO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All W–O bond lengths are 2.02 Å. Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent WO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–O bond lengths are 2.00 Å. O2- is bonded in a distorted linear geometry to four equivalent La3+, one W4+, and one Ni2+ atom.
DOI: 10.17188/1681528
title: Materials Data on Ba(MgIn)2 by Materials Project

description: Ba(MgIn)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eight equivalent Mg and eight equivalent In atoms. All Ba–Mg bond lengths are 4.00 Å. All Ba–In bond lengths are 3.75 Å. Mg is bonded to four equivalent Ba and four equivalent In atoms to form a mixture of corner, edge, and face-sharing MgBa4In4 tetrahedra. All Mg–In bond lengths are 2.99 Å. In is bonded in a 9-coordinate geometry to four equivalent Ba, four equivalent Mg, and one In atom. The In–In bond length is 2.90 Å.
DOI: 10.17188/1681529
title: Materials Data on Li2MnF6 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: 10.17188/1681530
title: Materials Data on LuBiTe3 by Materials Project

description: LuBiTe3 is Calaverite-derived structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three LuBiTe3 sheets oriented in the (0, 0, 1) direction. Lu3+ is bonded to six Te2- atoms to form LuTe6 octahedra that share corners with three equivalent BiTe6 octahedra, edges with three equivalent BiTe6 octahedra, and edges with six equivalent LuTe6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are three shorter (2.97 Å) and three longer (3.15 Å) Lu–Te bond lengths. Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent LuTe6 octahedra, edges with three equivalent LuTe6 octahedra, and edges with six equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are three shorter (3.05 Å) and three longer (3.35 Å) Bi–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Lu3+ and three equivalent Bi3+ atoms to form distorted edge-sharing TeLu3Bi3 octahedra. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Lu3+ atoms.