cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1751397
title: Materials Data on Sr7HfN6 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: 10.17188/1751398
title: Materials Data on NdC3S3(O2F)9 by Materials Project

description: NdO9(CF3)3(SO3)3 crystallizes in the hexagonal P6_3/m space group. The structure is zero-dimensional and consists of six fluoroform molecules, six sulfur trioxide molecules, and two NdO9 clusters. In each NdO9 cluster, Nd is bonded in a 6-coordinate geometry to six equivalent O atoms. All Nd–O bond lengths are 2.43 Å. There are two inequivalent O sites. In the first O site, O is bonded in an L-shaped geometry to one Nd and one O atom. The O–O bond length is 1.34 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms.
DOI: 10.17188/1751399
title: Materials Data on LaLuC3 by Materials Project

description: LuLaC3 is Plutonium carbide-derived structured and crystallizes in the cubic I2_13 space group. The structure is three-dimensional. Lu3+ is bonded in a 6-coordinate geometry to six C2- atoms. There are three shorter (2.56 Å) and three longer (2.60 Å) Lu–C bond lengths. La3+ is bonded in a 9-coordinate geometry to nine C2- atoms. There are a spread of La–C bond distances ranging from 2.62–2.85 Å. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded to two equivalent Lu3+, two equivalent La3+, and one C2- atom to form distorted CLa2Lu2C trigonal bipyramids that share corners with twelve equivalent CLa4Lu2C pentagonal bipyramids, edges with three equivalent CLa4Lu2C pentagonal bipyramids, and edges with four equivalent CLa2Lu2C trigonal bipyramids. The C–C bond length is 1.34 Å. In the second C2- site, C2- is bonded to two equivalent Lu3+, four equivalent La3+, and one C2- atom to form distorted CLa4Lu2C pentagonal bipyramids that share corners with eight equivalent CLa4Lu2C pentagonal bipyramids, corners with twelve equivalent CLa2Lu2C trigonal bipyramids, edges with two equivalent CLa4Lu2C pentagonal bipyramids, edges with three equivalent CLa2Lu2C trigonal bipyramids, and faces with four equivalent CLa4Lu2C pentagonal bipyramids.
DOI: 10.17188/1751400
title: Materials Data on La2(MoO4)3 by Materials Project

description: La2(MoO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.64 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.86 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.78 Å) and two longer (1.84 Å) Mo–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one Mo6+ atom.
DOI: 10.17188/1751401
title: Materials Data on Li4Mn2C4SO16 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: 10.17188/1751402
title: Materials Data on TiCrCuS4 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: 10.17188/1751403
title: Materials Data on AuCN3Cl4 by Materials Project

description: AuCl4CN3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four guanidine molecules and four AuCl4 clusters. In each AuCl4 cluster, Au1+ is bonded in a square co-planar geometry to four Cl1- atoms. All Au–Cl bond lengths are 2.30 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Au1+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Au1+ atom.
DOI: 10.17188/1751404
title: Materials Data on KRb2AuBr6 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: 10.17188/1751405
title: Materials Data on TmScZn2 by Materials Project

description: TmScZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Tm–Zn bond lengths are 2.98 Å. Sc is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Sc–Zn bond lengths are 2.98 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent Sc atoms.
DOI: 10.17188/1751406
title: Materials Data on MnTe by Materials Project

description: MnTe is Modderite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mn2+ is bonded in a 6-coordinate geometry to six equivalent Te2- atoms. There are a spread of Mn–Te bond distances ranging from 2.78–2.99 Å. Te2- is bonded to six equivalent Mn2+ atoms to form a mixture of distorted corner, edge, and face-sharing TeMn6 octahedra. The corner-sharing octahedra tilt angles range from 42–52°.
DOI: 10.17188/1751407
title: Materials Data on BaInCo4O7 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: 10.17188/1751409
title: Materials Data on Sr3Mg by Materials Project

description: Sr3Mg is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to eight equivalent Sr and four equivalent Mg atoms to form distorted SrSr8Mg4 cuboctahedra that share corners with four equivalent SrSr8Mg4 cuboctahedra, corners with eight equivalent MgSr12 cuboctahedra, edges with twenty-four SrSr8Mg4 cuboctahedra, faces with six equivalent MgSr12 cuboctahedra, and faces with twelve SrSr8Mg4 cuboctahedra. All Sr–Sr bond lengths are 4.05 Å. All Sr–Mg bond lengths are 3.91 Å. In the second Sr site, Sr is bonded to eight Sr and four equivalent Mg atoms to form SrSr8Mg4 cuboctahedra that share corners with twelve equivalent SrSr8Mg4 cuboctahedra, edges with eight equivalent MgSr12 cuboctahedra, edges with sixteen SrSr8Mg4 cuboctahedra, faces with four equivalent MgSr12 cuboctahedra, and faces with fourteen SrSr8Mg4 cuboctahedra. All Sr–Sr bond lengths are 3.91 Å. All Sr–Mg bond lengths are 4.05 Å. Mg is bonded to twelve Sr atoms to form MgSr12 cuboctahedra that share corners with four equivalent MgSr12 cuboctahedra, corners with eight equivalent SrSr8Mg4 cuboctahedra, edges with eight equivalent MgSr12 cuboctahedra, edges with sixteen equivalent SrSr8Mg4 cuboctahedra, faces with four equivalent MgSr12 cuboctahedra, and faces with fourteen SrSr8Mg4 cuboctahedra.
DOI: 10.17188/1751410
title: Materials Data on LuRu3C by Materials Project

description: LuRu3C is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Lu is bonded to twelve equivalent Ru atoms to form LuRu12 cuboctahedra that share corners with twelve equivalent LuRu12 cuboctahedra, faces with six equivalent LuRu12 cuboctahedra, and faces with eight equivalent CRu6 octahedra. All Lu–Ru bond lengths are 2.92 Å. Ru is bonded to four equivalent Lu and two equivalent C atoms to form a mixture of distorted edge, face, and corner-sharing RuLu4C2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Ru–C bond lengths are 2.07 Å. C is bonded to six equivalent Ru atoms to form CRu6 octahedra that share corners with six equivalent CRu6 octahedra and faces with eight equivalent LuRu12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1751411
title: Materials Data on LiMg2 by Materials Project

description: LiMg2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four Li and eight Mg atoms to form distorted LiLi4Mg8 cuboctahedra that share corners with six equivalent MgLi4Mg8 cuboctahedra, corners with twelve LiLi4Mg8 cuboctahedra, edges with three equivalent LiLi4Mg8 cuboctahedra, edges with fifteen MgLi4Mg8 cuboctahedra, faces with six LiLi4Mg8 cuboctahedra, and faces with fourteen MgLi2Mg10 cuboctahedra. There are two shorter (3.15 Å) and two longer (3.18 Å) Li–Li bond lengths. There are six shorter (3.10 Å) and two longer (3.18 Å) Li–Mg bond lengths. In the second Li site, Li is bonded to four Li and eight Mg atoms to form distorted LiLi4Mg8 cuboctahedra that share corners with six equivalent MgLi4Mg8 cuboctahedra, corners with twelve LiLi4Mg8 cuboctahedra, edges with three equivalent LiLi4Mg8 cuboctahedra, edges with fifteen MgLi2Mg10 cuboctahedra, faces with six LiLi4Mg8 cuboctahedra, and faces with fourteen MgLi2Mg10 cuboctahedra. Both Li–Li bond lengths are 3.15 Å. There are six shorter (3.10 Å) and two longer (3.19 Å) Li–Mg bond lengths. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Li and ten Mg atoms to form distorted MgLi2Mg10 cuboctahedra that share corners with eighteen MgLi2Mg10 cuboctahedra, edges with eight equivalent LiLi4Mg8 cuboctahedra, edges with ten MgLi4Mg8 cuboctahedra, faces with eight LiLi4Mg8 cuboctahedra, and faces with twelve MgLi2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.22 Å. In the second Mg site, Mg is bonded to four equivalent Li and eight Mg atoms to form distorted MgLi4Mg8 cuboctahedra that share corners with eighteen MgLi2Mg10 cuboctahedra, edges with six MgLi2Mg10 cuboctahedra, edges with twelve LiLi4Mg8 cuboctahedra, faces with six LiLi4Mg8 cuboctahedra, and faces with fourteen MgLi2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.16 Å. In the third Mg site, Mg is bonded to six Li and six Mg atoms to form distorted MgLi6Mg6 cuboctahedra that share corners with eighteen MgLi2Mg10 cuboctahedra, edges with four equivalent LiLi4Mg8 cuboctahedra, edges with fourteen MgLi2Mg10 cuboctahedra, faces with ten LiLi4Mg8 cuboctahedra, and faces with ten MgLi2Mg10 cuboctahedra. Both Mg–Mg bond lengths are 3.15 Å. In the fourth Mg site, Mg is bonded to four Li and eight Mg atoms to form MgLi4Mg8 cuboctahedra that share corners with six equivalent MgLi4Mg8 cuboctahedra, corners with twelve LiLi4Mg8 cuboctahedra, edges with six LiLi4Mg8 cuboctahedra, edges with twelve MgLi2Mg10 cuboctahedra, faces with four LiLi4Mg8 cuboctahedra, and faces with sixteen MgLi2Mg10 cuboctahedra. Both Mg–Mg bond lengths are 3.15 Å.
DOI: 10.17188/1751412
title: Materials Data on Eu2TlCd by Materials Project

description: Eu2CdTl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Eu is bonded in a body-centered cubic geometry to four equivalent Cd and four equivalent Tl atoms. All Eu–Cd bond lengths are 3.44 Å. All Eu–Tl bond lengths are 3.44 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Eu atoms. Tl is bonded in a body-centered cubic geometry to eight equivalent Eu atoms.
DOI: 10.17188/1751413
title: Materials Data on Tb3InS6 by Materials Project

description: Tb3InS6 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are three inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.81–2.91 Å. In the second Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.78–3.07 Å. In the third Tb3+ site, Tb3+ is bonded to seven S2- atoms to form distorted TbS7 pentagonal bipyramids that share edges with two equivalent InS6 octahedra and edges with two equivalent TbS7 pentagonal bipyramids. There are a spread of Tb–S bond distances ranging from 2.75–2.92 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share edges with two equivalent InS6 octahedra and edges with four equivalent TbS7 pentagonal bipyramids. There are two shorter (2.62 Å) and four longer (2.63 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of In–S bond distances ranging from 2.47–3.20 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Tb3+ atoms. In the second S2- site, S2- is bonded to three Tb3+ and two equivalent In3+ atoms to form distorted STb3In2 trigonal bipyramids that share corners with four equivalent STb3In2 trigonal bipyramids, corners with three equivalent STb3In trigonal pyramids, edges with four equivalent STb4In square pyramids, and an edgeedge with one STb3In2 trigonal bipyramid. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Tb3+ and two equivalent In3+ atoms. In the fourth S2- site, S2- is bonded to four Tb3+ and one In3+ atom to form distorted STb4In square pyramids that share a cornercorner with one STb4In square pyramid, corners with two equivalent STb3In trigonal pyramids, edges with two equivalent STb4In square pyramids, and edges with four equivalent STb3In2 trigonal bipyramids. In the fifth S2- site, S2- is bonded to three Tb3+ and one In3+ atom to form distorted STb3In trigonal pyramids that share corners with two equivalent STb4In square pyramids, corners with three equivalent STb3In2 trigonal bipyramids, and corners with three equivalent STb3In trigonal pyramids. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to five Tb3+ atoms.
DOI: 10.17188/1751415
title: Materials Data on Li3VF6 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: 10.17188/1751417
title: Materials Data on Zn(FeO2)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: 10.17188/1751418
title: Materials Data on Sn(ClO)2 by Materials Project

description: SnCl2O2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules and one SnCl2 sheet oriented in the (1, 0, 0) direction. In the SnCl2 sheet, Sn is bonded in a distorted rectangular see-saw-like geometry to four Cl atoms. There are a spread of Sn–Cl bond distances ranging from 2.61–3.02 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to two equivalent Sn atoms. In the second Cl site, Cl is bonded in a water-like geometry to two equivalent Sn atoms.
DOI: 10.17188/1751419
title: Materials Data on Co2SiGe by Materials Project

description: Co2GeSi crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Co1+ sites. In the first Co1+ site, Co1+ is bonded in a 2-coordinate geometry to two equivalent Ge2+ and four equivalent Si4- atoms. There are one shorter (2.37 Å) and one longer (2.41 Å) Co–Ge bond lengths. There are a spread of Co–Si bond distances ranging from 2.35–2.54 Å. In the second Co1+ site, Co1+ is bonded in a 5-coordinate geometry to two equivalent Ge2+ and three equivalent Si4- atoms. There are one shorter (2.37 Å) and one longer (2.38 Å) Co–Ge bond lengths. There are a spread of Co–Si bond distances ranging from 2.31–2.57 Å. Ge2+ is bonded in a 8-coordinate geometry to four Co1+ and four equivalent Si4- atoms. There are two shorter (2.78 Å) and two longer (2.85 Å) Ge–Si bond lengths. Si4- is bonded in a 11-coordinate geometry to seven Co1+, four equivalent Ge2+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.80 Å.
DOI: 10.17188/1751421
title: Materials Data on KNbPO5 by Materials Project

description: KNbPO5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.39 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.26 Å. There are two inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Nb–O bond distances ranging from 1.99–2.16 Å. In the second Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Nb–O bond distances ranging from 1.92–2.21 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 four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. All P–O bond lengths are 1.56 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Nb4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Nb4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Nb4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Nb4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Nb4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Nb4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Nb4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+, one Nb4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Nb4+, and one P5+ atom.
DOI: 10.17188/1751422
title: Materials Data on Sm2WO6 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: 10.17188/1751423
title: Materials Data on LiCaAl3 by Materials Project

description: LiCaAl3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li is bonded in a distorted trigonal planar geometry to three Al atoms. There are two shorter (2.42 Å) and one longer (2.43 Å) Li–Al bond lengths. Ca is bonded in a 12-coordinate geometry to twelve Al atoms. There are a spread of Ca–Al bond distances ranging from 3.06–3.61 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a distorted single-bond geometry to one Li and four equivalent Ca atoms. In the second Al site, Al is bonded in a distorted single-bond geometry to one Li and four equivalent Ca atoms. In the third Al site, Al is bonded in a distorted single-bond geometry to one Li and four equivalent Ca atoms.
DOI: 10.17188/1751424
title: Materials Data on Ce8InPd24 by Materials Project

description: Ce8Pd24In crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ce is bonded to twelve Pd atoms to form CePd12 cuboctahedra that share corners with twelve equivalent CePd12 cuboctahedra, faces with six equivalent CePd12 cuboctahedra, and a faceface with one InPd6 octahedra. There are a spread of Ce–Pd bond distances ranging from 3.01–3.05 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to four equivalent Ce and two equivalent Pd atoms. Both Pd–Pd bond lengths are 2.94 Å. In the second Pd site, Pd is bonded in a distorted rectangular see-saw-like geometry to four equivalent Ce and eight Pd atoms. All Pd–Pd bond lengths are 2.94 Å. In the third Pd site, Pd is bonded in a 5-coordinate geometry to four equivalent Ce and one In atom. The Pd–In bond length is 2.67 Å. In is bonded to six equivalent Pd atoms to form InPd6 octahedra that share faces with eight equivalent CePd12 cuboctahedra.
DOI: 10.17188/1751425
title: Materials Data on NaCeS2 by Materials Project

description: NaCeS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent S2- atoms to form NaS6 octahedra that share corners with six equivalent CeS6 octahedra, edges with six equivalent NaS6 octahedra, and edges with six equivalent CeS6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Na–S bond lengths are 2.98 Å. Ce3+ is bonded to six equivalent S2- atoms to form CeS6 octahedra that share corners with six equivalent NaS6 octahedra, edges with six equivalent NaS6 octahedra, and edges with six equivalent CeS6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Ce–S bond lengths are 2.85 Å. S2- is bonded to three equivalent Na1+ and three equivalent Ce3+ atoms to form a mixture of edge and corner-sharing SNa3Ce3 octahedra. The corner-sharing octahedral tilt angles are 0°.