cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1267765
title: Materials Data on BaNaFe2F9 by Materials Project

description: NaBaFe2F9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Na–F bond distances ranging from 2.26–2.91 Å. Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.75–3.06 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 37–46°. There are a spread of Fe–F bond distances ranging from 1.91–2.03 Å. In the second Fe3+ site, Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 37–46°. There are a spread of Fe–F bond distances ranging from 1.91–2.05 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+, one Ba2+, and one Fe3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two Fe3+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Ba2+, and one Fe3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two Fe3+ atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Ba2+, and one Fe3+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Fe3+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Na1+ and two Fe3+ atoms. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Ba2+, and one Fe3+ atom.
DOI: 10.17632/m2sryjcsp3.1
title: Data for: Ediacaran-Ordovician landscape of eastern South China: constraints from sedimentary indices and detrital zircon U-Pb-Hf isotopes from the southeastern margin of the Yangtze Block

description: Supplementary Table S1 is the analytical data of LA-ICP-MS U-Pb dating for detrital zircons from northern Jiangshan of northwest Zhejiang in the southeastern margin of the Yangtze Block. Supplementary Table S2 is the analytical data of Hf isotopes for detrital zircons from northern Jiangshan of northwest Zhejiang in the southeastern margin of the Yangtze Block.
DOI: 10.17188/1267766
title: Materials Data on Nd3CuGeS7 by Materials Project

description: Nd3CuGeS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.84–3.18 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.26 Å. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.20 Å) and three longer (2.25 Å) Ge–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Nd3+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Nd3+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Nd3+ and one Ge4+ atom.
DOI: 10.17188/1267767
title: Materials Data on SiO2 by Materials Project

description: SiO2 is low (alpha) Cristobalite-like structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1267768
title: Materials Data on SbS4N4Cl5 by Materials Project

description: (NS)4SbCl5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 1,3,5,7,2,4,6,8-tetrathiatetrazocane molecules and four SbCl5 clusters. In each SbCl5 cluster, Sb3+ is bonded in a square pyramidal geometry to five Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.39–2.42 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom.
DOI: 10.17188/1267769
title: Materials Data on KSb(PO4)2 by Materials Project

description: KSbP2O8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All K–O bond lengths are 2.99 Å. Sb5+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Sb–O bond lengths are 1.99 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There is one shorter (1.49 Å) and three longer (1.58 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P5+ atom.
DOI: 10.17188/1267770
title: Materials Data on KNaZnP2O7 by Materials Project

description: NaKZnP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.26 Å. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.66 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–1.98 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 a cornercorner with one PO4 tetrahedra and corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Na1+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Na1+, one Zn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two equivalent Na1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Na1+, one Zn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Zn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Zn2+, and one P5+ atom.
DOI: 10.17188/1267771
title: Materials Data on Li2BeSiO4 by Materials Project

description: Li2BeSiO4 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra, corners with four equivalent LiO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and an edgeedge with one BeO4 tetrahedra. There is two shorter (1.98 Å) and two longer (1.99 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra, corners with four equivalent LiO4 tetrahedra, corners with four equivalent BeO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are two shorter (1.95 Å) and two longer (2.09 Å) Li–O bond lengths. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.67 Å) Be–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent BeO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Be2+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi2BeSi trigonal pyramids. In the second O2- site, O2- is bonded to two Li1+, one Be2+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi2BeSi trigonal pyramids.
DOI: 10.17188/1267772
title: Materials Data on K2CuP2O7 by Materials Project

description: K2CuP2O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.63–3.29 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.88–3.26 Å. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with five PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.56 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 CuO5 square pyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CuO5 square pyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three K1+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Cu2+, and one P5+ atom.
DOI: 10.17188/1267773
title: Materials Data on Cu5Se2(ClO4)2 by Materials Project

description: Cu5Se2(O4Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to three O2- and one Cl1- atom. There are a spread of Cu–O bond distances ranging from 1.94–2.00 Å. The Cu–Cl bond length is 2.24 Å. In the second Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Cu–O bond distances ranging from 1.96–2.49 Å. The Cu–Cl bond length is 2.74 Å. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (1.97 Å) Cu–O bond length. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.77 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Se4+ atom. In the fourth O2- site, O2- is bonded to four Cu2+ atoms to form a mixture of edge and corner-sharing OCu4 trigonal pyramids. Cl1- is bonded in a 1-coordinate geometry to two Cu2+ atoms.
DOI: 10.17188/1267774
title: Materials Data on KLiZnP2O7 by Materials Project

description: LiKZnP2O7 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.87–3.27 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.27 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–1.99 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–1.99 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 a cornercorner with one PO4 tetrahedra, corners with two equivalent LiO4 tetrahedra, and corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra, corners with two equivalent LiO4 tetrahedra, and corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one Li1+, and one P5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one Zn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Zn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Li1+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two equivalent P5+ atoms.
DOI: 10.17188/1267775
title: Materials Data on V3ZnO8 by Materials Project

description: V3ZnO8 crystallizes in the orthorhombic Iba2 space group. The structure is three-dimensional. there are three inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent VO6 octahedra and corners with three equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–69°. There are a spread of V–O bond distances ranging from 1.72–1.82 Å. In the second V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one ZnO6 octahedra, corners with three equivalent VO4 tetrahedra, and edges with two equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of V–O bond distances ranging from 1.68–2.16 Å. In the third V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.10 Å. Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share a cornercorner with one VO6 octahedra, corners with three equivalent VO4 tetrahedra, and edges with two equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Zn–O bond distances ranging from 2.00–2.28 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two V+4.67+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two V+4.67+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one V+4.67+ and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two V+4.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+4.67+ and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.67+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two V+4.67+ and one Zn2+ atom.
DOI: 10.17188/1267776
title: Materials Data on KRb2MoF6 by Materials Project

description: Rb2KMoF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent F1- atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, faces with four equivalent KF6 octahedra, and faces with four equivalent MoF6 octahedra. All Rb–F bond lengths are 3.29 Å. K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent MoF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–F bond lengths are 2.54 Å. Mo3+ is bonded to six equivalent F1- atoms to form MoF6 octahedra that share corners with six equivalent KF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–F bond lengths are 2.10 Å. F1- is bonded in a distorted linear geometry to four equivalent Rb1+, one K1+, and one Mo3+ atom.
DOI: 10.17188/1267777
title: Materials Data on Mg3(PO4)2 by Materials Project

description: Mg3(PO4)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two nemalite molecules and one Mg5(P2O7)2 sheet oriented in the (0, -1, 1) direction. In the Mg5(P2O7)2 sheet, there are five inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to two O2- atoms. There is one shorter (1.96 Å) and one longer (2.03 Å) Mg–O bond length. In the second Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 1.82–2.45 Å. In the third Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Mg–O bond distances ranging from 2.01–2.19 Å. In the fourth Mg2+ site, Mg2+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (2.15 Å) Mg–O bond length. In the fifth Mg2+ site, Mg2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Mg–O bond distances ranging from 1.82–2.30 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.41–2.43 Å. In the second P5+ site, P5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.25–1.64 Å. In the third P5+ site, P5+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.27–1.83 Å. In the fourth P5+ site, P5+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.31–1.99 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Mg2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Mg2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Mg2+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Mg2+ and one P5+ atom.
DOI: 10.17188/1267778
title: Materials Data on Ba3Zr2S7 by Materials Project

description: Ba3Zr2S7 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.13–3.81 Å. In the second Ba2+ site, Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with four equivalent BaS12 cuboctahedra, faces with four equivalent BaS12 cuboctahedra, and faces with eight equivalent ZrS6 octahedra. There are a spread of Ba–S bond distances ranging from 3.51–3.58 Å. Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with five equivalent ZrS6 octahedra and faces with four equivalent BaS12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Zr–S bond distances ranging from 2.52–2.59 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Zr4+ atoms. In the second S2- site, S2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Zr4+ atoms. In the third S2- site, S2- is bonded to four Ba2+ and two equivalent Zr4+ atoms to form a mixture of distorted face and corner-sharing SBa4Zr2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to five equivalent Ba2+ and one Zr4+ atom.