cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1207874
title: Materials Data on ErTlS2 by Materials Project

description: ErTlS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Er3+ is bonded to six equivalent S2- atoms to form ErS6 octahedra that share corners with six equivalent TlS6 octahedra, edges with six equivalent ErS6 octahedra, and edges with six equivalent TlS6 octahedra. The corner-sharing octahedral tilt angles are 12°. All Er–S bond lengths are 2.74 Å. Tl1+ is bonded to six equivalent S2- atoms to form distorted TlS6 octahedra that share corners with six equivalent ErS6 octahedra, edges with six equivalent ErS6 octahedra, and edges with six equivalent TlS6 octahedra. The corner-sharing octahedral tilt angles are 12°. All Tl–S bond lengths are 3.25 Å. S2- is bonded to three equivalent Er3+ and three equivalent Tl1+ atoms to form a mixture of distorted corner and edge-sharing SEr3Tl3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1207875
title: Materials Data on Ba2La2Zn(WO6)2 by Materials Project

description: Ba2La2ZnW2O12 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with three equivalent LaO12 cuboctahedra, corners with six equivalent BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, faces with three equivalent ZnO6 octahedra, and faces with four equivalent WO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.83–2.97 Å. La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with three equivalent BaO12 cuboctahedra, corners with six equivalent LaO12 cuboctahedra, corners with three equivalent WO6 octahedra, faces with three equivalent LaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, a faceface with one ZnO6 octahedra, and faces with three equivalent WO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of La–O bond distances ranging from 2.55–2.91 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three equivalent LaO12 cuboctahedra, corners with three equivalent ZnO6 octahedra, faces with three equivalent LaO12 cuboctahedra, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. There is three shorter (1.94 Å) and three longer (1.97 Å) W–O bond length. Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent WO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All Zn–O bond lengths are 2.13 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three equivalent Ba2+, one La3+, one W6+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, three equivalent La3+, and one W6+ atom.
DOI: 10.17188/1207876
title: Materials Data on CaCN2 by Materials Project

description: CaCN2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent N3- atoms to form edge-sharing CaN6 octahedra. All Ca–N bond lengths are 2.48 Å. C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.24 Å. N3- is bonded to three equivalent Ca2+ and one C4+ atom to form a mixture of distorted edge and corner-sharing NCa3C tetrahedra.
DOI: 10.17188/1207877
title: Materials Data on KUO3 by Materials Project

description: KUO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent O2- atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent UO6 octahedra. All K–O bond lengths are 3.06 Å. U5+ is bonded to six equivalent O2- atoms to form UO6 octahedra that share corners with six equivalent UO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All U–O bond lengths are 2.17 Å. O2- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent U5+ atoms.
DOI: 10.17188/1207878
title: Materials Data on BaLaTaMnO6 by Materials Project

description: BaLaTaMnO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, faces with four equivalent TaO6 octahedra, and faces with four equivalent MnO6 octahedra. All Ba–O bond lengths are 2.92 Å. La3+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent TaO6 octahedra, and faces with four equivalent MnO6 octahedra. All La–O bond lengths are 2.92 Å. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent MnO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 1.99 Å. Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent TaO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–O bond lengths are 2.14 Å. O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, one Ta5+, and one Mn2+ atom.
DOI: 10.17188/1207879
title: Materials Data on UP2 by Materials Project

description: UP2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. U6+ is bonded in a 9-coordinate geometry to nine P3- atoms. There are a spread of U–P bond distances ranging from 2.73–2.88 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to five equivalent U6+ atoms to form a mixture of distorted edge and corner-sharing PU5 square pyramids. In the second P3- site, P3- is bonded in a 8-coordinate geometry to four equivalent U6+ and four equivalent P3- atoms. All P–P bond lengths are 2.67 Å.
DOI: 10.17188/1207880
title: Materials Data on Sc(CoSi)2 by Materials Project

description: Sc(CoSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sc3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Sc–Si bond lengths are 2.92 Å. Co+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing CoSi4 tetrahedra. All Co–Si bond lengths are 2.24 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Sc3+, four equivalent Co+2.50+, and one Si4- atom. The Si–Si bond length is 2.38 Å.
DOI: 10.17188/1207881
title: Materials Data on CaGa2Cu3(SbO6)2 by Materials Project

description: CaCu3Ga2(SbO6)2 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share faces with four equivalent GaO6 octahedra and faces with four equivalent SbO6 octahedra. All Ca–O bond lengths are 2.66 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.99 Å. Ga3+ is bonded to six equivalent O2- atoms to form GaO6 octahedra that share corners with six equivalent SbO6 octahedra and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. All Ga–O bond lengths are 2.01 Å. Sb5+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent GaO6 octahedra and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. All Sb–O bond lengths are 2.01 Å. O2- is bonded in a 4-coordinate geometry to one Ca2+, one Cu2+, one Ga3+, and one Sb5+ atom.
DOI: 10.17188/1207882
title: Materials Data on RbPO3 by Materials Project

description: RbPO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.29 Å. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two equivalent P5+ atoms.
DOI: 10.17188/1207883
title: Materials Data on CePO4 by Materials Project

description: CePO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.46–2.80 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ce3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ce3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ce3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ce3+ and one P5+ atom.
DOI: 10.17188/1207884
title: Materials Data on Rb2CO3 by Materials Project

description: Rb2CO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to six O2- atoms to form face-sharing RbO6 octahedra. There are a spread of Rb–O bond distances ranging from 2.82–3.02 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.27 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.30 Å) and two longer (1.31 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one C4+ atom.
DOI: 10.17188/1207885
title: Materials Data on Nb4GaS8 by Materials Project

description: Nb4GaS8 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Nb+3.25+ is bonded to six S2- atoms to form distorted NbS6 octahedra that share corners with three equivalent GaS4 tetrahedra and edges with six equivalent NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.42–2.67 Å. Ga3+ is bonded to four equivalent S2- atoms to form GaS4 tetrahedra that share corners with twelve equivalent NbS6 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. All Ga–S bond lengths are 2.33 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.25+ atoms. In the second S2- site, S2- is bonded to three equivalent Nb+3.25+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SNb3Ga tetrahedra.
DOI: 10.17188/1207886
title: Materials Data on LuSe by Materials Project

description: LuSe is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded to six equivalent Se atoms to form a mixture of corner and edge-sharing LuSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Lu–Se bond lengths are 2.82 Å. Se is bonded to six equivalent Lu atoms to form a mixture of corner and edge-sharing SeLu6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1207887
title: Materials Data on BaLaMgBiO6 by Materials Project

description: BaMgLaBiO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, faces with four equivalent MgO6 octahedra, and faces with four equivalent BiO6 octahedra. All Ba–O bond lengths are 2.93 Å. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent BiO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.05 Å. La3+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent MgO6 octahedra, and faces with four equivalent BiO6 octahedra. All La–O bond lengths are 2.93 Å. Bi5+ is bonded to six equivalent O2- atoms to form BiO6 octahedra that share corners with six equivalent MgO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–O bond lengths are 2.10 Å. O2- is bonded in a distorted linear geometry to two equivalent Ba2+, one Mg2+, two equivalent La3+, and one Bi5+ atom.
DOI: 10.17188/1207888
title: Materials Data on MnSbPd by Materials Project

description: PdMnSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mn is bonded in a body-centered cubic geometry to four equivalent Pd and four equivalent Sb atoms. All Mn–Pd bond lengths are 2.66 Å. All Mn–Sb bond lengths are 2.66 Å. Pd is bonded to four equivalent Mn atoms to form distorted PdMn4 tetrahedra that share corners with four equivalent SbMn4 tetrahedra, corners with twelve equivalent PdMn4 tetrahedra, and edges with six equivalent SbMn4 tetrahedra. Sb is bonded to four equivalent Mn atoms to form distorted SbMn4 tetrahedra that share corners with four equivalent PdMn4 tetrahedra, corners with twelve equivalent SbMn4 tetrahedra, and edges with six equivalent PdMn4 tetrahedra.
DOI: 10.17188/1207889
title: Materials Data on Th(GePd)2 by Materials Project

description: ThPd2Ge2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th is bonded in a 8-coordinate geometry to eight equivalent Pd and eight equivalent Ge atoms. All Th–Pd bond lengths are 3.36 Å. All Th–Ge bond lengths are 3.30 Å. Pd is bonded in a 4-coordinate geometry to four equivalent Th and four equivalent Ge atoms. All Pd–Ge bond lengths are 2.54 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Th, four equivalent Pd, and one Ge atom. The Ge–Ge bond length is 2.48 Å.
DOI: 10.17188/1207890
title: Materials Data on Ca5P3HO13 by Materials Project

description: Ca5(PO4)3OH crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.79 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.80 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.89 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent Ca2+ and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom.
DOI: 10.5281/zenodo.4432421
title: Sky View Factor layer of the metropolitan plain of Florence (Tuscany, Italy)

description: Sky View Factor (SVF) is a dimensionless parameter that returns, with values between 0 and 1, the degree of exposure of a surface to the celestial vault, or the portion of the sky visible from a certain point located at ground level (Oke, 1981). This factor is influenced by urban elements geometry: values close to 1 correspond to a large visible portion, while values close to 0 indicate a limited vision of the sky. The Florence SVF layer is a raster data (Reference System ETRS89-extended / LAEA Europe - EPSG:3035; extent: 4384619.05 - 4437783.05; columns number/rows number: 53164 / 36411) with 1 m spatial resolution: it was calculated by the Digital Surface Model (DSM), obtained from the Lidar dataset of the 2007-2010 period of the Tuscany Region. Lidar-DSM layers are available on the GEOscopio platform. Please cite as Giulia Guerri, Alfonso Crisci, & Marco Morabito. (2021). Sky View Factor layer of the metropolitan plain of Florence (Tuscany, Italy) [Data set]. Zenodo. http://doi.org/10.5281/zenodo.4432422
DOI: 10.17188/1207891
title: Materials Data on CsTiNiOF5 by Materials Project

description: CsTiNiOF5 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are four shorter (3.13 Å) and one longer (3.20 Å) Cs–F bond lengths. Ti4+ is bonded to two equivalent O2- and four equivalent F1- atoms to form TiO2F4 octahedra that share corners with two equivalent TiO2F4 octahedra and corners with four equivalent NiF6 octahedra. The corner-sharing octahedra tilt angles range from 28–44°. Both Ti–O bond lengths are 1.87 Å. All Ti–F bond lengths are 1.95 Å. Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent NiF6 octahedra and corners with four equivalent TiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are two shorter (2.00 Å) and four longer (2.04 Å) Ni–F bond lengths. O2- is bonded in a bent 150 degrees geometry to two equivalent Ti4+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Ti4+, and one Ni2+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Ni2+ atoms.
DOI: 10.17188/1207892
title: Materials Data on Ho(SiPd)2 by Materials Project

description: HoPd2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho is bonded in a 8-coordinate geometry to eight equivalent Pd and eight equivalent Si atoms. All Ho–Pd bond lengths are 3.25 Å. All Ho–Si bond lengths are 3.14 Å. Pd is bonded to four equivalent Ho and four equivalent Si atoms to form a mixture of distorted edge, corner, and face-sharing PdHo4Si4 tetrahedra. All Pd–Si bond lengths are 2.47 Å. Si is bonded in a 9-coordinate geometry to four equivalent Ho, four equivalent Pd, and one Si atom. The Si–Si bond length is 2.31 Å.
DOI: 10.17188/1207893
title: Materials Data on IrN2 by Materials Project

description: IrN2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ir4+ is bonded to six N2- atoms to form IrN6 octahedra that share corners with eight equivalent IrN6 octahedra, corners with six NIr3N tetrahedra, and edges with two equivalent IrN6 octahedra. The corner-sharing octahedra tilt angles range from 65–69°. There are a spread of Ir–N bond distances ranging from 2.05–2.13 Å. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded to three equivalent Ir4+ and one N2- atom to form distorted NIr3N tetrahedra that share corners with three equivalent IrN6 octahedra, corners with thirteen NIr3N tetrahedra, and an edgeedge with one NIr3N tetrahedra. The corner-sharing octahedra tilt angles range from 67–70°. The N–N bond length is 1.43 Å. In the second N2- site, N2- is bonded to three equivalent Ir4+ and one N2- atom to form NIr3N tetrahedra that share corners with three equivalent IrN6 octahedra, corners with thirteen NIr3N tetrahedra, and an edgeedge with one NIr3N tetrahedra. The corner-sharing octahedra tilt angles range from 64–66°.
DOI: 10.17188/1207894
title: Materials Data on Ca(MnSb)2 by Materials Project

description: CaMn2Sb2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent Sb3- atoms to form CaSb6 octahedra that share corners with twelve equivalent MnSb4 tetrahedra, edges with six equivalent CaSb6 octahedra, and edges with six equivalent MnSb4 tetrahedra. All Ca–Sb bond lengths are 3.23 Å. Mn2+ is bonded to four equivalent Sb3- atoms to form MnSb4 tetrahedra that share corners with six equivalent CaSb6 octahedra, corners with six equivalent MnSb4 tetrahedra, edges with three equivalent CaSb6 octahedra, and edges with three equivalent MnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–53°. There are three shorter (2.75 Å) and one longer (2.77 Å) Mn–Sb bond lengths. Sb3- is bonded to three equivalent Ca2+ and four equivalent Mn2+ atoms to form a mixture of distorted edge and corner-sharing SbCa3Mn4 pentagonal bipyramids.
DOI: 10.17188/1207895
title: Materials Data on Ga2CoS4 by Materials Project

description: CoGa2S4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Co2+ is bonded to four equivalent S2- atoms to form CoS4 tetrahedra that share corners with eight GaS4 tetrahedra. All Co–S bond lengths are 2.27 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four equivalent S2- atoms to form GaS4 tetrahedra that share corners with four equivalent CoS4 tetrahedra and corners with four equivalent GaS4 tetrahedra. All Ga–S bond lengths are 2.32 Å. In the second Ga3+ site, Ga3+ is bonded to four equivalent S2- atoms to form GaS4 tetrahedra that share corners with four equivalent CoS4 tetrahedra and corners with four equivalent GaS4 tetrahedra. All Ga–S bond lengths are 2.31 Å. S2- is bonded in a trigonal non-coplanar geometry to one Co2+ and two Ga3+ atoms.
DOI: 10.17188/1207896
title: Materials Data on Ca2Nb2O7 by Materials Project

description: Ca2Nb2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ca2+ is bonded to eight O2- atoms to form distorted CaO8 hexagonal bipyramids that share edges with six equivalent CaO8 hexagonal bipyramids and edges with six equivalent NbO6 octahedra. There are two shorter (2.29 Å) and six longer (2.69 Å) Ca–O bond lengths. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent NbO6 octahedra and edges with six equivalent CaO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 42°. All Nb–O bond lengths are 2.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ atoms to form corner-sharing OCa4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Nb5+ atoms.