cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1724793
title: Materials Data on MgV4(H4O7)2 by Materials Project

description: MgV4(H4O7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent VO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.16 Å. There are two inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with four equivalent VO4 tetrahedra and an edgeedge with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.65–2.05 Å. In the second V+4.50+ site, V+4.50+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with four equivalent VO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 10°. There are a spread of V–O bond distances ranging from 1.66–1.83 Å. There are four 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 0.99 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. In the fourth 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 seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.50+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two V+4.50+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V+4.50+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Mg2+ and one V+4.50+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms.
DOI: 10.17188/1724794
title: Materials Data on Ba3FeRu2O9 by Materials Project

description: Ba3FeRu2O9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent FeO6 octahedra, and faces with four equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ba–O bond distances ranging from 2.88–2.94 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six equivalent RuO6 octahedra. There are six shorter (2.91 Å) and six longer (2.92 Å) Ba–O bond lengths. Ru+4.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent FeO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (1.99 Å) and three longer (2.03 Å) Ru–O bond lengths. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Fe–O bond lengths are 2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ru+4.50+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ru+4.50+ atoms.
DOI: 10.17188/1724795
title: Materials Data on Li2MnSnO4 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: 10.17188/1724796
title: Materials Data on Li2CoP2O7 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: 10.17188/1724797
title: Materials Data on ZnH4C2(N2Cl)2 by Materials Project

description: ZnC2H4(N2Cl)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is one-dimensional and consists of two ZnC2H4(N2Cl)2 ribbons oriented in the (0, 1, 0) direction. Zn2+ is bonded in a tetrahedral geometry to two N3- and two Cl1- atoms. There are one shorter (1.99 Å) and one longer (2.13 Å) Zn–N bond lengths. There are one shorter (2.23 Å) and one longer (2.25 Å) Zn–Cl bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.33 Å) and one longer (1.37 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.17 Å) and one longer (1.30 Å) C–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a trigonal planar geometry to one Zn2+ and two C4+ atoms. In the third N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C4+ atom. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom.
DOI: 10.17188/1724798
title: Materials Data on RbCoCu3Se4 by Materials Project

description: RbCoCu3Se4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Rb1+ is bonded to four equivalent Se2- atoms to form RbSe4 tetrahedra that share corners with four equivalent CoSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Rb–Se bond lengths are 3.05 Å. Co2+ is bonded to four equivalent Se2- atoms to form CoSe4 tetrahedra that share corners with four equivalent RbSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Co–Se bond lengths are 2.25 Å. Cu+1.67+ is bonded to four equivalent Se2- atoms to form distorted CuSe4 tetrahedra that share corners with four equivalent RbSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent CoSe4 tetrahedra. All Cu–Se bond lengths are 2.54 Å. Se2- is bonded to one Rb1+, one Co2+, and three equivalent Cu+1.67+ atoms to form a mixture of distorted edge and corner-sharing SeRbCoCu3 trigonal bipyramids.
DOI: 10.17188/1724799
title: Materials Data on VCl2O 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: 10.17188/1724800
title: Materials Data on Ca3GeH12S2O17 by Materials Project

description: Ca3GeH12S2O17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.68 Å. Ge4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ge–O bond lengths are 1.93 Å. There are two 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. S6+ is bonded in a tetrahedral geometry to four O2- atoms. All S–O bond lengths are 1.49 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Ca2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+, one Ge4+, and one H1+ atom.
DOI: 10.6084/m9.figshare.13685149.v2
title: AAAA

description: AAAA
DOI: 10.17188/1724801
title: Materials Data on SrMg6Al by Materials Project

description: SrMg6Al crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr is bonded to ten Mg and two equivalent Al atoms to form a mixture of corner and face-sharing SrMg10Al2 cuboctahedra. There are a spread of Sr–Mg bond distances ranging from 3.31–3.44 Å. Both Sr–Al bond lengths are 3.28 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Sr, eight Mg, and one Al atom. There are a spread of Mg–Mg bond distances ranging from 3.18–3.34 Å. The Mg–Al bond length is 3.28 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Sr, five Mg, and two equivalent Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.01–3.31 Å. Both Mg–Al bond lengths are 3.13 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg and two equivalent Al atoms. Both Mg–Mg bond lengths are 3.28 Å. Both Mg–Al bond lengths are 3.29 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Sr and eight Mg atoms. Al is bonded in a 10-coordinate geometry to two equivalent Sr and eight Mg atoms.
DOI: 10.6084/m9.figshare.13685149.v1
title: Immune checkpoints across multiple cancer types_expression & survival.docx

description: Immune checkpoints across multiple cancer types_expression & survival
DOI: 10.17188/1724802
title: Materials Data on Na3Fe by Materials Project

description: Na3Fe crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na is bonded in a distorted see-saw-like geometry to four equivalent Fe atoms. There are two shorter (3.30 Å) and two longer (3.47 Å) Na–Fe bond lengths. Fe is bonded to twelve equivalent Na atoms to form a mixture of face and corner-sharing FeNa12 cuboctahedra.
DOI: 10.17188/1724803
title: Materials Data on Li3Ni2(PO4)3 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: 10.17188/1724804
title: Materials Data on ZnGaCu2 by Materials Project

description: Cu2ZnGa crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Cu2ZnGa ribbons oriented in the (0, 1, 0) direction. Cu is bonded in a linear geometry to one Zn and one Ga atom. The Cu–Zn bond length is 2.44 Å. The Cu–Ga bond length is 2.37 Å. Zn is bonded in a linear geometry to two equivalent Cu atoms. Ga is bonded in a linear geometry to two equivalent Cu atoms.
DOI: 10.17188/1724806
title: Materials Data on Li4MnFe3(BO3)4 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: 10.17188/1724808
title: Materials Data on LaZn2Ni3 by Materials Project

description: LaNi3Zn2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to twelve equivalent Ni and six equivalent Zn atoms. All La–Ni bond lengths are 3.27 Å. All La–Zn bond lengths are 3.03 Å. Ni is bonded to four equivalent La and four equivalent Zn atoms to form a mixture of distorted face, edge, and corner-sharing NiLa4Zn4 cuboctahedra. All Ni–Zn bond lengths are 2.47 Å. Zn is bonded in a 9-coordinate geometry to three equivalent La and six equivalent Ni atoms.
DOI: 10.17188/1724809
title: Materials Data on KC2 by Materials Project

description: KC2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. K1+ is bonded in a distorted q4 geometry to ten C+0.50- atoms. There are a spread of K–C bond distances ranging from 3.09–3.17 Å. There are two inequivalent C+0.50- sites. In the first C+0.50- site, C+0.50- is bonded in a 6-coordinate geometry to five equivalent K1+ and one C+0.50- atom. The C–C bond length is 1.27 Å. In the second C+0.50- site, C+0.50- is bonded to five equivalent K1+ and one C+0.50- atom to form a mixture of distorted corner and edge-sharing CK5C octahedra. The corner-sharing octahedral tilt angles are 21°.
DOI: 10.17188/1724810
title: Materials Data on Sm(MnSn)6 by Materials Project

description: SmMn6Sn6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded to eight Sn atoms to form distorted edge-sharing SmSn8 hexagonal bipyramids. There are a spread of Sm–Sn bond distances ranging from 3.02–3.20 Å. In the second Sm site, Sm is bonded to eight Sn atoms to form distorted edge-sharing SmSn8 hexagonal bipyramids. There are a spread of Sm–Sn bond distances ranging from 3.02–3.18 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are four shorter (2.76 Å) and two longer (2.85 Å) Mn–Sn bond lengths. In the second Mn site, Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.75–2.85 Å. In the third Mn site, Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.72–2.85 Å. In the fourth Mn site, Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.75–2.84 Å. There are nine inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to one Sm, six Mn, and one Sn atom. The Sn–Sm bond length is 3.02 Å. There are four shorter (2.84 Å) and two longer (2.85 Å) Sn–Mn bond lengths. The Sn–Sn bond length is 3.01 Å. In the second Sn site, Sn is bonded in a 12-coordinate geometry to three Sm and six Mn atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to six Mn atoms. In the fourth Sn site, Sn is bonded in a 12-coordinate geometry to three Sm and six Mn atoms. In the fifth Sn site, Sn is bonded in a 6-coordinate geometry to six Mn atoms. In the sixth Sn site, Sn is bonded in a 8-coordinate geometry to two equivalent Sm and six Mn atoms. In the seventh Sn site, Sn is bonded in a 7-coordinate geometry to one Sm and six Mn atoms. In the eighth Sn site, Sn is bonded in a 8-coordinate geometry to one Sm, six Mn, and one Sn atom. The Sn–Sn bond length is 3.01 Å. In the ninth Sn site, Sn is bonded in a 8-coordinate geometry to one Sm, six Mn, and one Sn atom. The Sn–Sn bond length is 3.01 Å.
DOI: 10.17188/1724813
title: Materials Data on Na2TlVF6 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: 10.17188/1724814
title: Materials Data on CsBa3 by Materials Project

description: CsBa3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent Ba atoms to form CsBa12 cuboctahedra that share corners with twelve equivalent CsBa12 cuboctahedra, edges with twenty-four equivalent BaCs4Ba8 cuboctahedra, faces with six equivalent CsBa12 cuboctahedra, and faces with twelve equivalent BaCs4Ba8 cuboctahedra. All Cs–Ba bond lengths are 4.67 Å. Ba is bonded to four equivalent Cs and eight equivalent Ba atoms to form BaCs4Ba8 cuboctahedra that share corners with twelve equivalent BaCs4Ba8 cuboctahedra, edges with eight equivalent CsBa12 cuboctahedra, edges with sixteen equivalent BaCs4Ba8 cuboctahedra, faces with four equivalent CsBa12 cuboctahedra, and faces with fourteen equivalent BaCs4Ba8 cuboctahedra. All Ba–Ba bond lengths are 4.67 Å.
DOI: 10.17188/1724815
title: Materials Data on DySbIr by Materials Project

description: DyIrSb crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy is bonded in a 1-coordinate geometry to five equivalent Ir and six equivalent Sb atoms. There are a spread of Dy–Ir bond distances ranging from 2.98–3.22 Å. There are a spread of Dy–Sb bond distances ranging from 3.18–3.37 Å. Ir is bonded in a 9-coordinate geometry to five equivalent Dy and four equivalent Sb atoms. There are a spread of Ir–Sb bond distances ranging from 2.68–2.77 Å. Sb is bonded in a 10-coordinate geometry to six equivalent Dy and four equivalent Ir atoms.
DOI: 10.5281/zenodo.4490812
title: manual large-variance clone validation results

description: Manual large-variance clone validation results
DOI: 10.17188/1724816
title: Materials Data on Sn3Bi by Materials Project

description: BiSn3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a body-centered cubic geometry to eight equivalent Sn atoms. All Sn–Sn bond lengths are 3.33 Å. In the second Sn site, Sn is bonded in a body-centered cubic geometry to four equivalent Sn and four equivalent Bi atoms. All Sn–Bi bond lengths are 3.33 Å. Bi is bonded in a body-centered cubic geometry to eight equivalent Sn atoms.
DOI: 10.17188/1724818
title: Materials Data on Cr3C by Materials Project

description: Cr3C is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 2-coordinate geometry to three equivalent C atoms. There are a spread of Cr–C bond distances ranging from 2.04–2.32 Å. In the second Cr site, Cr is bonded in a bent 150 degrees geometry to two equivalent C atoms. There are one shorter (2.02 Å) and one longer (2.05 Å) Cr–C bond lengths. C is bonded in a 6-coordinate geometry to eight Cr atoms.
DOI: 10.17188/1724819
title: Materials Data on NaCrO2 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: 10.17188/1724820
title: Materials Data on MgO by Materials Project

description: MgO crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing MgO4 trigonal pyramids. There are a spread of Mg–O bond distances ranging from 1.95–2.09 Å. In the second Mg2+ site, Mg2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.95–2.03 Å. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing MgO4 trigonal pyramids. There are a spread of Mg–O bond distances ranging from 1.95–2.08 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Mg2+ atoms to form a mixture of edge and corner-sharing OMg4 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to four Mg2+ atoms. In the third O2- site, O2- is bonded to four Mg2+ atoms to form a mixture of edge and corner-sharing OMg4 trigonal pyramids.
DOI: 10.17188/1724822
title: Materials Data on Mn3(OF2)2 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: 10.17188/1724823
title: Materials Data on CsTm(WO4)2 by Materials Project

description: CsTm(WO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 2.96–3.49 Å. Tm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tm–O bond distances ranging from 2.25–2.32 Å. W6+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of W–O bond distances ranging from 1.84–2.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Tm3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Tm3+, and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Tm3+, and one W6+ atom.
DOI: 10.17188/1724824
title: Materials Data on La3Tl5 by Materials Project

description: La3Tl5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 7-coordinate geometry to nine Tl atoms. There are a spread of La–Tl bond distances ranging from 3.18–3.87 Å. In the second La site, La is bonded in a 10-coordinate geometry to ten Tl atoms. There are a spread of La–Tl bond distances ranging from 3.34–3.68 Å. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded in a 5-coordinate geometry to five La and six Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.31–3.56 Å. In the second Tl site, Tl is bonded in a 1-coordinate geometry to six La and four Tl atoms. There are two shorter (3.17 Å) and one longer (3.56 Å) Tl–Tl bond lengths. In the third Tl site, Tl is bonded in a 5-coordinate geometry to six La and four Tl atoms.