cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1261756
title: Materials Data on RbIn(MoO4)2 by Materials Project

description: RbIn(MoO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with six equivalent RbO12 cuboctahedra, edges with six equivalent MoO4 tetrahedra, and faces with two equivalent InO6 octahedra. There are six shorter (3.13 Å) and six longer (3.45 Å) Rb–O bond lengths. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent InO6 octahedra and edges with three equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 20°. There is one shorter (1.75 Å) and three longer (1.81 Å) Mo–O bond length. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent MoO4 tetrahedra and faces with two equivalent RbO12 cuboctahedra. All In–O bond lengths are 2.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mo6+, and one In3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Rb1+ and one Mo6+ atom.
DOI: 10.17188/1261757
title: Materials Data on MgV2O6 by Materials Project

description: MgV2O6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form edge-sharing MgO6 octahedra. There are two shorter (2.03 Å) and four longer (2.22 Å) Mg–O bond lengths. V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent V5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one V5+ atom.
DOI: 10.17188/1261758
title: Materials Data on RbEu3F10 by Materials Project

description: RbEu3F10 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to sixteen F1- atoms to form distorted edge-sharing RbF16 tetrahedra. There are four shorter (2.89 Å) and twelve longer (3.33 Å) Rb–F bond lengths. Eu3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.30 Å) and four longer (2.44 Å) Eu–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to one Rb1+ and three equivalent Eu3+ atoms to form a mixture of distorted edge and corner-sharing FRbEu3 tetrahedra. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Rb1+ and two equivalent Eu3+ atoms.
DOI: 10.17188/1261759
title: Materials Data on CuH20S2(NO7)2 by Materials Project

description: CuH12(SO7)2(NH4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four ammonium molecules and one CuH12(SO7)2 sheet oriented in the (1, 0, 0) direction. In the CuH12(SO7)2 sheet, Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.99–2.38 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. S2- is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Cu2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S2- atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one H1+ and one S2- atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one S2- atom.
DOI: 10.17188/1261760
title: Materials Data on As2W2O11 by Materials Project

description: W2As2O11 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share a cornercorner with one WO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of W–O bond distances ranging from 1.73–2.18 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share a cornercorner with one WO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of W–O bond distances ranging from 1.73–2.18 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 4–47°. There are a spread of As–O bond distances ranging from 1.69–1.72 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 36–44°. There is one shorter (1.68 Å) and three longer (1.72 Å) As–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one W6+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one As5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one W6+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one As5+ atom.
DOI: 10.17188/1261761
title: Materials Data on V4O9 (SG:62) 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: 10.17188/1261762
title: Materials Data on InHO2 by Materials Project

description: InOOH crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. In3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of In–O bond distances ranging from 2.17–2.28 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.51 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent In3+ and one H1+ atom to form distorted corner-sharing OIn3H tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent In3+ and one H1+ atom.
DOI: 10.17188/1261763
title: Materials Data on Cu4SnS4 by Materials Project

description: Cu4SnS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are one shorter (2.25 Å) and two longer (2.29 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and corners with four equivalent SnS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.26–2.39 Å. In the third Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.23–2.52 Å. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with eight equivalent CuS4 tetrahedra. There are three shorter (2.49 Å) and one longer (2.50 Å) Sn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Cu1+ and one Sn4+ atom to form corner-sharing SCu4Sn trigonal bipyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Cu1+ and one Sn4+ atom. In the third S2- site, S2- is bonded to three Cu1+ and one Sn4+ atom to form corner-sharing SCu3Sn tetrahedra.
DOI: 10.17188/1261764
title: Materials Data on CaLu2O4 by Materials Project

description: CaLu2O4 crystallizes in the orthorhombic Pnma 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 2.48–2.80 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Lu–O bond distances ranging from 2.14–2.30 Å. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Lu–O bond distances ranging from 2.17–2.27 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Lu3+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Lu3+ atoms to form a mixture of corner and edge-sharing OCa2Lu3 square pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Lu3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Lu3+ atoms to form a mixture of distorted corner and edge-sharing OCa2Lu3 trigonal bipyramids.
DOI: 10.17188/1261766
title: Materials Data on SnPbO3 by Materials Project

description: PbSnO3 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Pb2+ is bonded in a hexagonal planar geometry to six equivalent O2- atoms. All Pb–O bond lengths are 2.63 Å. Sn4+ is bonded to six equivalent O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Sn–O bond lengths are 2.09 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Pb2+ and two equivalent Sn4+ atoms.
DOI: 10.17188/1261767
title: Materials Data on Ba5Ta4O15 by Materials Project

description: Ba5Ta4O15 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine equivalent BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and faces with seven TaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.71–3.05 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight TaO6 octahedra. There are six shorter (2.86 Å) and six longer (2.93 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.33 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are three shorter (1.97 Å) and three longer (2.10 Å) Ta–O bond lengths. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with three equivalent TaO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 8°. There are three shorter (1.87 Å) and three longer (2.26 Å) Ta–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ta5+ atoms.
DOI: 10.6084/m9.figshare.13643363.v5
title: A companion script for the manuscript titled "Green transformational leadership and employee green behaviour: A meta-analysis"

description: A companion script for Kura, K. M., Umrani W.A., Ahmed, U., Shamsudin, F. M, Ringim, K. J., Salleh, N.M., Mohiddin, F.,(2021). Green transformational leadership and employee green behaviour: A meta-analysis
DOI: 10.17188/1261768
title: Materials Data on KU2F9 by Materials Project

description: KU2F9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.64–2.77 Å. U4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of U–F bond distances ranging from 2.29–2.44 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent U4+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent U4+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one K1+ and two equivalent U4+ atoms. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to one K1+ and two equivalent U4+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent U4+ atoms.
DOI: 10.17188/1261770
title: Materials Data on Y2ReB6 by Materials Project

description: Y2ReB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 4-coordinate geometry to fourteen B2- atoms. There are a spread of Y–B bond distances ranging from 2.76–2.84 Å. In the second Y3+ site, Y3+ is bonded to twelve B2- atoms to form a mixture of face and edge-sharing YB12 cuboctahedra. There are a spread of Y–B bond distances ranging from 2.61–2.63 Å. Re6+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are a spread of Re–B bond distances ranging from 2.37–2.42 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to six Y3+ and three B2- atoms. There are a spread of B–B bond distances ranging from 1.85–1.96 Å. In the second B2- site, B2- is bonded in a 3-coordinate geometry to four equivalent Y3+, two equivalent Re6+, and three B2- atoms. There is two shorter (1.80 Å) and one longer (1.84 Å) B–B bond length. In the third B2- site, B2- is bonded in a 9-coordinate geometry to four Y3+, two equivalent Re6+, and three B2- atoms. The B–B bond length is 1.81 Å. In the fourth B2- site, B2- is bonded in a 9-coordinate geometry to four Y3+, two equivalent Re6+, and three B2- atoms. There is one shorter (1.74 Å) and one longer (1.86 Å) B–B bond length. In the fifth B2- site, B2- is bonded in a 9-coordinate geometry to four Y3+, two equivalent Re6+, and three B2- atoms. The B–B bond length is 1.81 Å. In the sixth B2- site, B2- is bonded in a 9-coordinate geometry to four Y3+, two equivalent Re6+, and three B2- atoms.
DOI: 10.17188/1261771
title: Materials Data on BaFe2Se3 by Materials Project

description: BaFe2Se3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.38–3.78 Å. Fe2+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing FeSe4 tetrahedra. There are a spread of Fe–Se bond distances ranging from 2.43–2.47 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Fe2+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and four equivalent Fe2+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent Fe2+ atoms.
DOI: 10.17188/1261772
title: Materials Data on Si(PbS2)2 by Materials Project

description: SiPb2S4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.84–3.38 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.80–3.51 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.13–2.15 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to four Pb2+ and one Si4+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to four Pb2+ and one Si4+ atom.
DOI: 10.17188/1261774
title: Materials Data on Mn3(CuO4)2 by Materials Project

description: Cu2Mn3O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent CuO5 trigonal bipyramids, edges with four equivalent MnO6 octahedra, and edges with two equivalent CuO5 trigonal bipyramids. There is two shorter (1.90 Å) and four longer (1.96 Å) Mn–O bond length. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent CuO5 trigonal bipyramids and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–1.99 Å. Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with eight MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 53–59°. There are three shorter (2.01 Å) and two longer (2.08 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn4+ and one Cu2+ atom. In the third O2- site, O2- is bonded to two Mn4+ and two equivalent Cu2+ atoms to form a mixture of distorted edge and corner-sharing OMn2Cu2 trigonal pyramids.
DOI: 10.17188/1261775
title: Materials Data on K3FeO3 by Materials Project

description: K3FeO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.55–2.92 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.77 Å) and two longer (2.84 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.10 Å. Fe3+ is bonded to four O2- atoms to form edge-sharing FeO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.88–1.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to six K1+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three K1+ and two equivalent Fe3+ atoms.
DOI: 10.17188/1261776
title: Materials Data on Cr2CuO4 by Materials Project

description: CuCr2O4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cr3+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent CuO4 tetrahedra and edges with six equivalent CrO6 octahedra. All Cr–O bond lengths are 2.02 Å. Cu2+ is bonded to four equivalent O2- atoms to form CuO4 tetrahedra that share corners with twelve equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Cu–O bond lengths are 2.01 Å. O2- is bonded to three equivalent Cr3+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OCr3Cu trigonal pyramids.
DOI: 10.17188/1261777
title: Materials Data on Li7IN2 by Materials Project

description: Li7N2I crystallizes in the cubic Fd-3m space group. The structure is three-dimensional and consists of eight lithium molecules and one Li6N2I framework. In the Li6N2I framework, Li1+ is bonded in a 2-coordinate geometry to two equivalent N3- and one I1- atom. Both Li–N bond lengths are 2.32 Å. The Li–I bond length is 2.63 Å. N3- is bonded in a distorted body-centered cubic geometry to six equivalent Li1+ and two equivalent I1- atoms. Both N–I bond lengths are 2.41 Å. I1- is bonded in a distorted q6 geometry to six equivalent Li1+ and four equivalent N3- atoms.