cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1684044
title: Materials Data on AlAgSnSe4 by Materials Project

description: AgAlSnSe4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Ag1+ is bonded to four equivalent Se2- atoms to form AgSe4 tetrahedra that share corners with four equivalent AlSe4 tetrahedra and corners with four equivalent SnSe4 tetrahedra. All Ag–Se bond lengths are 2.69 Å. Al3+ is bonded to four equivalent Se2- atoms to form AlSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra and corners with four equivalent SnSe4 tetrahedra. All Al–Se bond lengths are 2.42 Å. Sn4+ is bonded to four equivalent Se2- atoms to form SnSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra and corners with four equivalent AlSe4 tetrahedra. All Sn–Se bond lengths are 2.59 Å. Se2- is bonded in a trigonal non-coplanar geometry to one Ag1+, one Al3+, and one Sn4+ atom.
DOI: 10.17188/1684045
title: Materials Data on Rb3NaH4 by Materials Project

description: NaRb3H4 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one sodium molecule and one Rb3H4 framework. In the Rb3H4 framework, Rb1+ is bonded to six H1- atoms to form a mixture of edge and corner-sharing RbH6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–H bond lengths are 2.92 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a square co-planar geometry to four equivalent Rb1+ atoms. In the second H1- site, H1- is bonded to six equivalent Rb1+ atoms to form corner-sharing HRb6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1684046
title: Materials Data on Mn2CdO3 by Materials Project

description: Mn2CdO3 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CdO6 octahedra, corners with four equivalent MnO6 octahedra, edges with five equivalent CdO6 octahedra, and edges with seven equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Mn–O bond distances ranging from 2.22–2.31 Å. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with two equivalent CdO6 octahedra, corners with four equivalent MnO6 octahedra, edges with two equivalent CdO6 octahedra, and edges with ten equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.31 Å) and four longer (2.39 Å) Cd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Mn2+ and two equivalent Cd2+ atoms to form a mixture of edge and corner-sharing OMn4Cd2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded to four equivalent Mn2+ and two equivalent Cd2+ atoms to form a mixture of edge and corner-sharing OMn4Cd2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°.
DOI: 10.17188/1684048
title: Materials Data on V3FeCu2(PO4)6 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: 10.17188/1684049
title: Materials Data on H12C4S2BrNO by Materials Project

description: C4NH12S2OBr crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four hydrobromic acid molecules and four C4NH12S2O clusters. In each C4NH12S2O cluster, there are two inequivalent C+0.50- sites. In the first C+0.50- site, C+0.50- is bonded in a distorted trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.79 Å. In the second C+0.50- site, C+0.50- is bonded in a distorted trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.77 Å. N3- is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.64 Å) N–S bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent C+0.50- and one N3- atom. In the second S2- site, S2- is bonded in a distorted tetrahedral geometry to two equivalent C+0.50-, one N3-, and one O2- atom. The S–O bond length is 1.46 Å. O2- is bonded in a single-bond geometry to one S2- atom.
DOI: 10.17188/1684050
title: Materials Data on Na2TaAuF6 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: 10.17188/1684051
title: Materials Data on Mn2O3 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: 10.17188/1684052
title: Materials Data on Si(NF3)2 by Materials Project

description: N2SiF6 is Calaverite structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four ammonia molecules and two SiF6 clusters. In each SiF6 cluster, Si4+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Si–F bond lengths are 1.71 Å. F1- is bonded in a single-bond geometry to one Si4+ atom.
DOI: 10.17188/1684054
title: Materials Data on SbAsPd by Materials Project

description: PdSbAs is Spinel-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Pd4+ is bonded to three equivalent Sb1- and three equivalent As3- atoms to form PdSb3As3 octahedra that share corners with twelve equivalent PdSb3As3 octahedra, corners with three equivalent SbAsPd3 tetrahedra, and corners with three equivalent AsSbPd3 trigonal pyramids. The corner-sharing octahedra tilt angles range from 63–64°. All Pd–Sb bond lengths are 2.69 Å. All Pd–As bond lengths are 2.57 Å. Sb1- is bonded to three equivalent Pd4+ and one As3- atom to form SbAsPd3 tetrahedra that share corners with three equivalent PdSb3As3 octahedra, corners with six equivalent SbAsPd3 tetrahedra, and corners with nine equivalent AsSbPd3 trigonal pyramids. The corner-sharing octahedral tilt angles are 80°. The Sb–As bond length is 2.66 Å. As3- is bonded to three equivalent Pd4+ and one Sb1- atom to form AsSbPd3 trigonal pyramids that share corners with three equivalent PdSb3As3 octahedra, corners with nine equivalent SbAsPd3 tetrahedra, and corners with six equivalent AsSbPd3 trigonal pyramids. The corner-sharing octahedral tilt angles are 78°.
DOI: 10.17188/1684055
title: Materials Data on LiMn7(OF3)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: 10.17188/1684056
title: Materials Data on KNa4Cl5 by Materials Project

description: KNa4Cl5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K1+ is bonded to six Cl1- atoms to form KCl6 octahedra that share corners with two equivalent NaCl6 octahedra, corners with four equivalent KCl6 octahedra, edges with four equivalent KCl6 octahedra, and edges with eight equivalent NaCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.95 Å) and two longer (3.06 Å) K–Cl bond lengths. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with six NaCl6 octahedra, edges with four equivalent KCl6 octahedra, and edges with eight NaCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Na–Cl bond distances ranging from 2.83–2.99 Å. In the second Na1+ site, Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share a cornercorner with one KCl6 octahedra, corners with five NaCl6 octahedra, and edges with twelve NaCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Na–Cl bond distances ranging from 2.79–2.95 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to one K1+ and five Na1+ atoms to form a mixture of edge and corner-sharing ClKNa5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second Cl1- site, Cl1- is bonded to four equivalent K1+ and two equivalent Na1+ atoms to form ClK4Na2 octahedra that share corners with six ClK4Na2 octahedra and edges with twelve ClKNa5 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Cl–Na bond lengths are 2.99 Å. In the third Cl1- site, Cl1- is bonded to six Na1+ atoms to form ClNa6 octahedra that share corners with six ClK4Na2 octahedra and edges with twelve ClKNa5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth Cl1- site, Cl1- is bonded to four equivalent K1+ and two equivalent Na1+ atoms to form a mixture of edge and corner-sharing ClK4Na2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cl–K bond lengths are 2.95 Å.
DOI: 10.17188/1684057
title: Materials Data on OsC by Materials Project

description: COs crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Os2- is bonded to four equivalent C2+ atoms to form corner-sharing OsC4 trigonal pyramids. There are one shorter (2.03 Å) and three longer (2.06 Å) Os–C bond lengths. C2+ is bonded in a rectangular see-saw-like geometry to four equivalent Os2- atoms.
DOI: 10.17188/1684058
title: Materials Data on Dy2S3O20 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: 10.17188/1684059
title: Materials Data on LiNbCoO4 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: 10.17188/1684060
title: Materials Data on MnH8(ClO2)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: 10.5281/zenodo.4455462
title: Datasets for Linked Open Data Instance Level Analysis for Cultural Heritage

description: This is the datasets used for Linked Open Data instant level quality analysis for cultural heritage (2020). 7Z and ZIP versions are available for both Excel 2006 and R 4.0.3. The compressed files include, Excel spreadsheets (.xlsx, .csv), VBA scripts (.bas), and R scripts (.r). Please read the full documentation in Linked_Open_Data_Instance_Level_Analysis_Procedure.pdf.
DOI: 10.17188/1684062
title: Materials Data on Er3(GaNi3)2 by Materials Project

description: Er3(Ni3Ga)2 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to eight equivalent Ni and four equivalent Ga atoms. There are four shorter (2.73 Å) and four longer (3.02 Å) Er–Ni bond lengths. All Er–Ga bond lengths are 3.14 Å. Ni is bonded in a 12-coordinate geometry to four equivalent Er, six equivalent Ni, and two equivalent Ga atoms. There are four shorter (2.55 Å) and two longer (2.84 Å) Ni–Ni bond lengths. Both Ni–Ga bond lengths are 2.47 Å. Ga is bonded to six equivalent Er and six equivalent Ni atoms to form a mixture of corner and face-sharing GaEr6Ni6 cuboctahedra.
DOI: 10.17188/1684063
title: Materials Data on Ho2Mo4O15 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: 10.17188/1684066
title: Materials Data on PrCu9Sn4 by Materials Project

description: PrCu9Sn4 is alpha-derived structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Pr is bonded in a 8-coordinate geometry to sixteen Cu and eight equivalent Sn atoms. There are eight shorter (3.56 Å) and eight longer (3.81 Å) Pr–Cu bond lengths. All Pr–Sn bond lengths are 3.54 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 1-coordinate geometry to two equivalent Pr, seven Cu, and four equivalent Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.42–3.18 Å. There are two shorter (2.83 Å) and two longer (2.86 Å) Cu–Sn bond lengths. In the second Cu site, Cu is bonded in a distorted cuboctahedral geometry to eight Cu and four equivalent Sn atoms. All Cu–Cu bond lengths are 2.50 Å. All Cu–Sn bond lengths are 2.62 Å. In the third Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Pr, eight Cu, and two equivalent Sn atoms. There are two shorter (2.52 Å) and one longer (2.72 Å) Cu–Cu bond lengths. Both Cu–Sn bond lengths are 2.70 Å. Sn is bonded in a 12-coordinate geometry to two equivalent Pr, seven Cu, and three equivalent Sn atoms. There are two shorter (2.87 Å) and one longer (3.05 Å) Sn–Sn bond lengths.
DOI: 10.17188/1684068
title: Materials Data on AgP15 by Materials Project

description: AgP15 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one AgP15 sheet oriented in the (0, 0, 1) direction. Ag1+ is bonded to four P+0.07- atoms to form distorted AgP4 trigonal pyramids that share corners with three PAgP3 trigonal pyramids. There are a spread of Ag–P bond distances ranging from 2.51–2.97 Å. There are fifteen inequivalent P+0.07- sites. In the first P+0.07- site, P+0.07- is bonded in a trigonal non-coplanar geometry to three P+0.07- atoms. There are a spread of P–P bond distances ranging from 2.17–2.24 Å. In the second P+0.07- site, P+0.07- is bonded in a trigonal non-coplanar geometry to three P+0.07- atoms. There are two shorter (2.20 Å) and one longer (2.27 Å) P–P bond lengths. In the third P+0.07- site, P+0.07- is bonded in a trigonal non-coplanar geometry to three P+0.07- atoms. There are one shorter (2.20 Å) and one longer (2.32 Å) P–P bond lengths. In the fourth P+0.07- site, P+0.07- is bonded in a trigonal non-coplanar geometry to one Ag1+ and two P+0.07- atoms. The P–P bond length is 2.19 Å. In the fifth P+0.07- site, P+0.07- is bonded in a trigonal non-coplanar geometry to three P+0.07- atoms. There are one shorter (2.22 Å) and one longer (2.26 Å) P–P bond lengths. In the sixth P+0.07- site, P+0.07- is bonded in a trigonal non-coplanar geometry to three P+0.07- atoms. There are one shorter (2.21 Å) and one longer (2.24 Å) P–P bond lengths. In the seventh P+0.07- site, P+0.07- is bonded in a trigonal non-coplanar geometry to three P+0.07- atoms. There are one shorter (2.20 Å) and one longer (2.25 Å) P–P bond lengths. In the eighth P+0.07- site, P+0.07- is bonded in a trigonal non-coplanar geometry to three P+0.07- atoms. There are one shorter (2.21 Å) and one longer (2.22 Å) P–P bond lengths. In the ninth P+0.07- site, P+0.07- is bonded to one Ag1+ and three P+0.07- atoms to form PAgP3 trigonal pyramids that share a cornercorner with one AgP4 trigonal pyramid and corners with two PAgP3 trigonal pyramids. The P–P bond length is 2.23 Å. In the tenth P+0.07- site, P+0.07- is bonded in a trigonal non-coplanar geometry to three P+0.07- atoms. The P–P bond length is 2.23 Å. In the eleventh P+0.07- site, P+0.07- is bonded to one Ag1+ and three P+0.07- atoms to form distorted PAgP3 trigonal pyramids that share a cornercorner with one AgP4 trigonal pyramid and corners with two PAgP3 trigonal pyramids. The P–P bond length is 2.32 Å. In the twelfth P+0.07- site, P+0.07- is bonded in a trigonal non-coplanar geometry to three P+0.07- atoms. In the thirteenth P+0.07- site, P+0.07- is bonded in a trigonal non-coplanar geometry to three P+0.07- atoms. There are one shorter (2.21 Å) and one longer (2.25 Å) P–P bond lengths. In the fourteenth P+0.07- site, P+0.07- is bonded to one Ag1+ and three P+0.07- atoms to form distorted PAgP3 trigonal pyramids that share a cornercorner with one AgP4 trigonal pyramid and corners with two PAgP3 trigonal pyramids. In the fifteenth P+0.07- site, P+0.07- is bonded in a trigonal non-coplanar geometry to three P+0.07- atoms.
DOI: 10.17188/1684069
title: Materials Data on Cr3(GaN2)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: 10.6084/m9.figshare.13416659
title: Metadata record for: Phytoplankton morpho-functional trait dataset from French water-bodies

description: This dataset contains key characteristics about the data described in the Data Descriptor Phytoplankton morpho-functional trait dataset from French water-bodies. <br> Contents: <br> 1. human readable metadata summary table in CSV format 2. machine readable metadata file in JSON format
DOI: 10.17188/1684070
title: Materials Data on Fe3P2H3O8 by Materials Project

description: Fe3P2H3O8 crystallizes in the orthorhombic Pnc2 space group. The structure is three-dimensional. there are three inequivalent Fe+2.33+ sites. In the first Fe+2.33+ site, Fe+2.33+ is bonded in a distorted rectangular see-saw-like geometry to one H+0.33- and four O2- atoms. The Fe–H bond length is 2.33 Å. There are a spread of Fe–O bond distances ranging from 1.98–2.13 Å. In the second Fe+2.33+ site, Fe+2.33+ is bonded in a 7-coordinate geometry to two H+0.33- and five O2- atoms. There is one shorter (1.66 Å) and one longer (2.01 Å) Fe–H bond length. There are a spread of Fe–O bond distances ranging from 1.97–2.58 Å. In the third Fe+2.33+ site, Fe+2.33+ is bonded to one H+0.33- and four O2- atoms to form distorted FeHO4 trigonal bipyramids that share corners with four PO4 tetrahedra. The Fe–H bond length is 1.80 Å. There are a spread of Fe–O bond distances ranging from 1.99–2.11 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 corners with two equivalent FeHO4 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeHO4 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are four inequivalent H+0.33- sites. In the first H+0.33- site, H+0.33- is bonded in a bent 150 degrees geometry to two equivalent Fe+2.33+ atoms. In the second H+0.33- site, H+0.33- is bonded in a distorted single-bond geometry to two Fe+2.33+ atoms. In the third H+0.33- site, H+0.33- is bonded in a water-like geometry to one Fe+2.33+ and one H+0.33- atom. The H–H bond length is 1.00 Å. In the fourth H+0.33- site, H+0.33- is bonded in a linear geometry to two equivalent H+0.33- atoms. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.33+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.33+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.33+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Fe+2.33+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.33+ and one P5+ atom.
DOI: 10.6084/m9.figshare.13416659.v1
title: Metadata record for: Phytoplankton morpho-functional trait dataset from French water-bodies

description: This dataset contains key characteristics about the data described in the Data Descriptor Phytoplankton morpho-functional trait dataset from French water-bodies. <br> Contents: <br> 1. human readable metadata summary table in CSV format 2. machine readable metadata file in JSON format
DOI: 10.17188/1684071
title: Materials Data on CaSmB12 by Materials Project

description: CaSmB12 is Calcium hexaboride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to twenty-four B atoms. All Ca–B bond lengths are 3.04 Å. Sm is bonded in a 8-coordinate geometry to twenty-four B atoms. All Sm–B bond lengths are 3.04 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 1-coordinate geometry to two equivalent Ca, two equivalent Sm, and five B atoms. There is one shorter (1.66 Å) and four longer (1.75 Å) B–B bond length. In the second B site, B is bonded in a 1-coordinate geometry to four equivalent Sm and five B atoms. The B–B bond length is 1.65 Å. In the third B site, B is bonded in a 1-coordinate geometry to four equivalent Ca and five B atoms. The B–B bond length is 1.66 Å.
DOI: 10.17188/1684072
title: Materials Data on Ca3(IrN2)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: 10.17188/1684073
title: Materials Data on LiP4WO12 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: 10.17188/1684074
title: Materials Data on TlCdN3 by Materials Project

description: CdTlN3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cd2+ is bonded to six equivalent N1- atoms to form CdN6 octahedra that share corners with six equivalent CdN6 octahedra and faces with eight equivalent TlN12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cd–N bond lengths are 2.24 Å. Tl1+ is bonded to twelve equivalent N1- atoms to form TlN12 cuboctahedra that share corners with twelve equivalent TlN12 cuboctahedra, faces with six equivalent TlN12 cuboctahedra, and faces with eight equivalent CdN6 octahedra. All Tl–N bond lengths are 3.16 Å. N1- is bonded in a distorted linear geometry to two equivalent Cd2+ and four equivalent Tl1+ atoms.