cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1271588
title: Materials Data on Cs2MoS4 by Materials Project

description: Cs2MoS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Cs–S bond distances ranging from 3.74–4.16 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.53–3.79 Å. Mo6+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.20 Å) and one longer (2.21 Å) Mo–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to five Cs1+ and one Mo6+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to five Cs1+ and one Mo6+ atom. In the third S2- site, S2- is bonded to four Cs1+ and one Mo6+ atom to form distorted corner-sharing SCs4Mo square pyramids.
DOI: 10.17188/1271589
title: Materials Data on GaS5N5Cl4 by Materials Project

description: GaCl4(NS)5 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight GaCl4 clusters and eight NS clusters. In each GaCl4 cluster, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are two shorter (2.20 Å) and two longer (2.21 Å) Ga–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In each NS cluster, there are five inequivalent N+2.20+ sites. In the first N+2.20+ site, N+2.20+ is bonded in a linear geometry to two S2- atoms. Both N–S bond lengths are 1.56 Å. In the second N+2.20+ site, N+2.20+ is bonded in a bent 120 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.59 Å. In the third N+2.20+ site, N+2.20+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.58 Å) N–S bond length. In the fourth N+2.20+ site, N+2.20+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.58 Å) N–S bond length. In the fifth N+2.20+ site, N+2.20+ is bonded in a linear geometry to two S2- atoms. Both N–S bond lengths are 1.56 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two N+2.20+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two N+2.20+ atoms. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two N+2.20+ atoms. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to two N+2.20+ atoms. In the fifth S2- site, S2- is bonded in a bent 120 degrees geometry to two N+2.20+ atoms.
DOI: 10.17188/1271591
title: Materials Data on SbS(BrF2)3 by Materials Project

description: SbS(BrF2)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Sb5+ is bonded to six F1- atoms to form SbF6 octahedra that share corners with three equivalent SBr3F3 octahedra. The corner-sharing octahedra tilt angles range from 18–31°. There are a spread of Sb–F bond distances ranging from 1.91–1.94 Å. S2- is bonded to three Br1+ and three F1- atoms to form distorted SBr3F3 octahedra that share corners with three equivalent SbF6 octahedra. The corner-sharing octahedra tilt angles range from 18–31°. There are one shorter (2.18 Å) and two longer (2.19 Å) S–Br bond lengths. There are a spread of S–F bond distances ranging from 2.91–3.01 Å. There are three inequivalent Br1+ sites. In the first Br1+ site, Br1+ is bonded in a single-bond geometry to one S2- atom. In the second Br1+ site, Br1+ is bonded in a single-bond geometry to one S2- atom. In the third Br1+ site, Br1+ is bonded in a single-bond geometry to one S2- atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ and one S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one S2- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one S2- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.
DOI: 10.17188/1271592
title: Materials Data on Ba12Cl5F19 by Materials Project

description: Ba12F19Cl5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to four equivalent Cl1- and five F1- atoms. All Ba–Cl bond lengths are 3.40 Å. There are a spread of Ba–F bond distances ranging from 2.54–2.73 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two equivalent Cl1- and seven F1- atoms. Both Ba–Cl bond lengths are 3.37 Å. There are a spread of Ba–F bond distances ranging from 2.62–3.07 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to two equivalent Cl1- and seven F1- atoms. Both Ba–Cl bond lengths are 3.43 Å. There are a spread of Ba–F bond distances ranging from 2.67–2.77 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 12-coordinate geometry to six Ba2+ and eight F1- atoms. There are a spread of Cl–F bond distances ranging from 3.45–3.53 Å. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six equivalent Ba2+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Ba2+ and six equivalent Cl1- atoms. In the second F1- site, F1- is bonded to four Ba2+ and two equivalent Cl1- atoms to form a mixture of edge, face, and corner-sharing FBa4Cl2 tetrahedra. In the third F1- site, F1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. In the fourth F1- site, F1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the fifth F1- site, F1- is bonded to four Ba2+ and two equivalent Cl1- atoms to form a mixture of face and corner-sharing FBa4Cl2 tetrahedra.
DOI: 10.17188/1271593
title: Materials Data on Na3SbP2O9 by Materials Project

description: Na3SbP2O9 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.95 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five PO4 tetrahedra and edges with two equivalent SbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.22–2.70 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.98 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Sb–O bond distances ranging from 1.98–2.03 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 NaO6 octahedra and corners with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–63°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SbO6 octahedra and corners with three equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to two Na1+ and two equivalent Sb5+ atoms to form distorted corner-sharing ONa2Sb2 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Sb5+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Sb5+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Sb5+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Sb5+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom.
DOI: 10.17188/1271594
title: Materials Data on Ca2NbInO6 by Materials Project

description: Ca2InNbO6 crystallizes in the monoclinic P2_1/c 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 2.33–2.89 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 33–36°. There are two shorter (2.02 Å) and four longer (2.03 Å) Nb–O bond lengths. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–36°. There are a spread of In–O bond distances ranging from 2.18–2.20 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+, one Nb5+, and one In3+ atom to form distorted corner-sharing OCa2NbIn tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Nb5+, and one In3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Nb5+, and one In3+ atom.
DOI: 10.17188/1271595
title: Materials Data on Ca2GeO4 by Materials Project

description: Ca2GeO4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with eight CaO6 octahedra, corners with four equivalent GeO4 tetrahedra, edges with two equivalent CaO6 octahedra, and an edgeedge with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–67°. There are a spread of Ca–O bond distances ranging from 2.32–2.48 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with four equivalent CaO6 octahedra, corners with two equivalent GeO4 tetrahedra, edges with four CaO6 octahedra, and edges with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–67°. There are a spread of Ca–O bond distances ranging from 2.35–2.43 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with six CaO6 octahedra and edges with three CaO6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Ge–O bond distances ranging from 1.77–1.81 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ca2+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ca2+ and one Ge4+ atom. In the third O2- site, O2- is bonded to three Ca2+ and one Ge4+ atom to form distorted corner-sharing OCa3Ge trigonal pyramids.
DOI: 10.17188/1271596
title: Materials Data on KLa(PS3)2 by Materials Project

description: KLa(PS3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.28–3.69 Å. La3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of La–S bond distances ranging from 3.02–3.24 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.03–2.05 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.01–2.04 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one K1+, two equivalent La3+, and one P4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+, one La3+, and one P4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent K1+, one La3+, and one P4+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one P4+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+, one La3+, and one P4+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to one K1+, two equivalent La3+, and one P4+ atom.
DOI: 10.17188/1271597
title: Materials Data on RbNaLi6(SiO4)2 by Materials Project

description: RbNaLi6(SiO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.98–3.11 Å. Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.56–2.67 Å. There are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.05 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–1.96 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–1.95 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.05 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four LiO4 tetrahedra. All Si–O bond lengths are 1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four LiO4 tetrahedra. All Si–O bond lengths are 1.66 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Rb1+, two Li1+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Rb1+, two Li1+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, three Li1+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, three Li1+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, three Li1+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, three Li1+, and one Si4+ atom.
DOI: 10.17188/1271599
title: Materials Data on RbLa9(IrO6)4 by Materials Project

description: RbLa9(IrO6)4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Rb1+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Rb–O bond lengths are 2.69 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.89 Å. In the second La3+ site, La3+ is bonded to six O2- atoms to form LaO6 octahedra that share corners with six IrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. There are two shorter (2.28 Å) and four longer (2.47 Å) La–O bond lengths. There are two inequivalent Ir5+ sites. In the first Ir5+ site, Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with two equivalent LaO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There is two shorter (1.95 Å) and four longer (2.04 Å) Ir–O bond length. In the second Ir5+ site, Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share a cornercorner with one LaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ir–O bond distances ranging from 1.95–2.02 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ir5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to five La3+ and one Ir5+ atom. In the third O2- site, O2- is bonded to one Rb1+, four equivalent La3+, and one Ir5+ atom to form distorted corner-sharing ORbLa4Ir octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent La3+ and one Ir5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent La3+ and one Ir5+ atom.
DOI: 10.17188/1271601
title: Materials Data on Ba4Eu4Zn3PtO15 by Materials Project

description: Ba4Eu4PtZn3O15 crystallizes in the hexagonal P6_3mc 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 distorted BaO12 cuboctahedra that share faces with two equivalent PtO6 octahedra and faces with three equivalent ZnO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.78–3.24 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.33 Å. There are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.33–2.74 Å. In the second Eu3+ site, Eu3+ is bonded to six equivalent O2- atoms to form distorted EuO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and faces with two equivalent EuO6 octahedra. There are three shorter (2.34 Å) and three longer (2.52 Å) Eu–O bond lengths. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with three equivalent ZnO4 tetrahedra and faces with two equivalent BaO12 cuboctahedra. There are three shorter (2.01 Å) and three longer (2.04 Å) Pt–O bond lengths. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one PtO6 octahedra, corners with two equivalent EuO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–68°. There are a spread of Zn–O bond distances ranging from 1.93–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, two equivalent Eu3+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ba2+, two equivalent Eu3+, and one Zn2+ atom. In the third O2- site, O2- is bonded to three Ba2+, two equivalent Eu3+, and one Pt4+ atom to form a mixture of distorted face and corner-sharing OBa3Eu2Pt octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the fourth O2- site, O2- is bonded to two Ba2+, two equivalent Eu3+, one Pt4+, and one Zn2+ atom to form a mixture of distorted face and corner-sharing OBa2Eu2ZnPt octahedra. The corner-sharing octahedra tilt angles range from 2–62°.
DOI: 10.17188/1271602
title: Materials Data on Rb(CoS)2 by Materials Project

description: Rb(CoS)2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All Rb–S bond lengths are 3.41 Å. Co+1.50+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing CoS4 tetrahedra. All Co–S bond lengths are 2.22 Å. S2- is bonded in a 8-coordinate geometry to four equivalent Rb1+ and four equivalent Co+1.50+ atoms.
DOI: 10.17188/1271603
title: Materials Data on LaPb6BrO7 by Materials Project

description: LaPb6O7Br crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two LaPb6O7Br sheets oriented in the (0, 1, 0) direction. La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.54 Å) and four longer (2.63 Å) La–O bond lengths. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to three O2- and two equivalent Br1- atoms. There are one shorter (2.26 Å) and two longer (2.33 Å) Pb–O bond lengths. Both Pb–Br bond lengths are 3.39 Å. In the second Pb2+ site, Pb2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.21–2.55 Å. In the third Pb2+ site, Pb2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.22 Å) and one longer (2.26 Å) Pb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent La3+ and two Pb2+ atoms to form a mixture of edge and corner-sharing OLa2Pb2 tetrahedra. In the second O2- site, O2- is bonded to one La3+ and three Pb2+ atoms to form a mixture of distorted edge and corner-sharing OLaPb3 tetrahedra. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to four Pb2+ atoms. Br1- is bonded in a distorted square co-planar geometry to four equivalent Pb2+ atoms.