cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1264815
title: Materials Data on Tl2Ge2Se5 by Materials Project

description: Tl2Ge2Se5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.16–4.14 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.18–4.04 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four Se2- atoms to form corner-sharing GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.34–2.43 Å. In the second Ge4+ site, Ge4+ is bonded to four Se2- atoms to form corner-sharing GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.32–2.43 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to three Tl1+ and two Ge4+ atoms. In the second Se2- site, Se2- is bonded in a distorted water-like geometry to three Tl1+ and two Ge4+ atoms. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to four Tl1+ and one Ge4+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Tl1+ and one Ge4+ atom. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to four equivalent Tl1+ and two equivalent Ge4+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted water-like geometry to two equivalent Tl1+ and two equivalent Ge4+ atoms.
DOI: 10.5517/ccdc.csd.cc25y3cm
title: CCDC 2023970: Experimental Crystal Structure Determination

description: Related Article: Philipp Zimmermann, Alexander F. R. Kilpatrick, Deniz Ar, Serhiy Demeshko, Beatrice Cula, Christian Limberg|2021|Chem.Commun.|57|875|doi:10.1039/D0CC06983C
DOI: 10.5517/ccdc.csd.cc25y3dn
title: CCDC 2023971: Experimental Crystal Structure Determination

description: Related Article: Philipp Zimmermann, Alexander F. R. Kilpatrick, Deniz Ar, Serhiy Demeshko, Beatrice Cula, Christian Limberg|2021|Chem.Commun.|57|875|doi:10.1039/D0CC06983C
DOI: 10.17188/1264816
title: Materials Data on Re(CO)5 by Materials Project

description: Re(CO)5 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of forty formaldehyde molecules and eight rhenium molecules.
DOI: 10.5517/ccdc.csd.cc25xds9
title: CCDC 2023301: Experimental Crystal Structure Determination

description: Related Article: Haiquan Tian, Fu-Ping Huang, Yongfei Li, Peiqiong Chen, Keyu Chai, Jing Lu, Hou-Ting Liu, Suyuan Zeng, Dacheng Li, Jianmin Dou|2021|Dalton Trans.|50|1119|doi:10.1039/D0DT03536J
DOI: 10.5517/ccdc.csd.cc25yt21
title: CCDC 2024643: Experimental Crystal Structure Determination

description: Related Article: Philipp Zimmermann, Alexander F. R. Kilpatrick, Deniz Ar, Serhiy Demeshko, Beatrice Cula, Christian Limberg|2021|Chem.Commun.|57|875|doi:10.1039/D0CC06983C
DOI: 10.17188/1264818
title: Materials Data on Cs3Zr2I9 by Materials Project

description: Cs3Zr2I9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve I1- atoms to form distorted CsI12 cuboctahedra that share corners with nine CsI12 cuboctahedra, corners with three equivalent ZrI6 octahedra, faces with seven CsI12 cuboctahedra, and faces with four equivalent ZrI6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Cs–I bond distances ranging from 4.05–4.50 Å. In the second Cs1+ site, Cs1+ is bonded to twelve I1- atoms to form CsI12 cuboctahedra that share corners with twelve CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, and faces with six equivalent ZrI6 octahedra. There are six shorter (4.15 Å) and six longer (4.30 Å) Cs–I bond lengths. Zr3+ is bonded to six I1- atoms to form ZrI6 octahedra that share corners with three equivalent CsI12 cuboctahedra, faces with seven CsI12 cuboctahedra, and a faceface with one ZrI6 octahedra. There are three shorter (2.91 Å) and three longer (2.96 Å) Zr–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to four Cs1+ and one Zr3+ atom. In the second I1- site, I1- is bonded in a 6-coordinate geometry to four Cs1+ and two equivalent Zr3+ atoms.
DOI: 10.5517/ccdc.csd.cc26x5lx
title: CCDC 2052869: Experimental Crystal Structure Determination

description: Related Article: M.A. Ovalle, J.A. Romero, G. Aguirre|2020|IUCrData|6|x201663|doi:10.1107/S2414314620016636
DOI: 10.17188/1264821
title: Materials Data on RuF5 by Materials Project

description: RuF5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two RuF5 clusters. Ru5+ is bonded to six F1- atoms to form corner-sharing RuF6 octahedra. The corner-sharing octahedra tilt angles range from 40–45°. There are a spread of Ru–F bond distances ranging from 1.84–2.05 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ru5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ru5+ atom. The F–Ru bond length is 1.87 Å. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ru5+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Ru5+ atom. The F–Ru bond length is 1.87 Å. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Ru5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Ru5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Ru5+ atom. The F–Ru bond length is 1.84 Å. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Ru5+ atom. The F–Ru bond length is 1.84 Å. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Ru5+ atom. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Ru5+ atoms.
DOI: 10.17188/1264822
title: Materials Data on OsF5 by Materials Project

description: OsF5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two OsF5 clusters. Os5+ is bonded to six F1- atoms to form corner-sharing OsF6 octahedra. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of Os–F bond distances ranging from 1.86–2.06 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Os5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Os5+ atom. The F–Os bond length is 1.89 Å. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Os5+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Os5+ atom. The F–Os bond length is 1.89 Å. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Os5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Os5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Os5+ atom. The F–Os bond length is 1.86 Å. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Os5+ atom. The F–Os bond length is 1.86 Å. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Os5+ atom. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Os5+ atoms.
DOI: 10.17188/1264823
title: Materials Data on V2Co3O8 by Materials Project

description: Co3V2O8 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of V–O bond distances ranging from 1.74–1.82 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.05–2.19 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with four equivalent CoO6 octahedra. There are two shorter (2.07 Å) and four longer (2.13 Å) Co–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Co2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one V5+ and three Co2+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Co2+ atoms.
DOI: 10.17188/1264827
title: Materials Data on CsPbI3 by Materials Project

description: CsPbI3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Cs–I bond distances ranging from 3.98–4.36 Å. Pb2+ is bonded to six I1- atoms to form edge-sharing PbI6 octahedra. There are a spread of Pb–I bond distances ranging from 3.11–3.45 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Pb2+ atoms. In the second I1- site, I1- is bonded to two equivalent Cs1+ and three equivalent Pb2+ atoms to form distorted ICs2Pb3 trigonal bipyramids that share corners with three equivalent ICs4Pb square pyramids, corners with four equivalent ICs2Pb3 trigonal bipyramids, edges with four equivalent ICs4Pb square pyramids, and edges with two equivalent ICs2Pb3 trigonal bipyramids. In the third I1- site, I1- is bonded to four equivalent Cs1+ and one Pb2+ atom to form distorted ICs4Pb square pyramids that share corners with four equivalent ICs4Pb square pyramids, corners with three equivalent ICs2Pb3 trigonal bipyramids, edges with four equivalent ICs4Pb square pyramids, and edges with four equivalent ICs2Pb3 trigonal bipyramids.
DOI: 10.17188/1264828
title: Materials Data on U2CoO6 by Materials Project

description: CoU2O6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent U5+ sites. In the first U5+ site, U5+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four equivalent CoO6 octahedra, corners with six equivalent UO6 octahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of U–O bond distances ranging from 2.13–2.19 Å. In the second U5+ site, U5+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with six equivalent UO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of U–O bond distances ranging from 2.11–2.19 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent UO6 octahedra and edges with three equivalent UO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Co–O bond lengths are 2.11 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent UO6 octahedra and edges with three equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. All Co–O bond lengths are 2.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two U5+ and one Co2+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two U5+ and one Co2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two U5+ and one Co2+ atom.
DOI: 10.17188/1264831
title: Materials Data on Cs2LiCr(CN)6 by Materials Project

description: Cs2LiCr(CN)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two chromium molecules and one Cs2Li(CN)6 framework. In the Cs2Li(CN)6 framework, Cs1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Cs–N bond distances ranging from 3.60–3.65 Å. Li1+ is bonded in an octahedral geometry to six N3- atoms. There are two shorter (2.23 Å) and four longer (2.25 Å) Li–N bond lengths. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to two equivalent Cs1+, one Li1+, and one C2+ atom. In the second N3- site, N3- is bonded in a distorted linear geometry to two equivalent Cs1+, one Li1+, and one C2+ atom. In the third N3- site, N3- is bonded in a linear geometry to one Li1+ and one C2+ atom.
DOI: 10.17188/1264832
title: Materials Data on CsHg(NO2)3 by Materials Project

description: Cs(NO2)3Hg crystallizes in the cubic Pm-3 space group. The structure is three-dimensional and consists of one mercury molecule and one Cs(NO2)3 framework. In the Cs(NO2)3 framework, Cs1+ is bonded to twelve equivalent O2- atoms to form edge-sharing CsO12 cuboctahedra. All Cs–O bond lengths are 3.59 Å. N3+ is bonded in a linear geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.24 Å. O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one N3+ atom.
DOI: 10.17188/1264833
title: Materials Data on TlPF6 by Materials Project

description: TlPF6 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Tl1+ is bonded to twelve equivalent F1- atoms to form TlF12 cuboctahedra that share corners with twelve equivalent TlF12 cuboctahedra and edges with six equivalent PF6 octahedra. There are six shorter (3.17 Å) and six longer (3.18 Å) Tl–F bond lengths. P5+ is bonded to six equivalent F1- atoms to form PF6 octahedra that share edges with six equivalent TlF12 cuboctahedra. All P–F bond lengths are 1.64 Å. F1- is bonded in a single-bond geometry to two equivalent Tl1+ and one P5+ atom.
DOI: 10.17188/1264836
title: Materials Data on Ti3Ni3O (SG:227) 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: 10.17188/1264837
title: Materials Data on Rb6O by Materials Project

description: Rb6O crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are four inequivalent Rb sites. In the first Rb site, Rb is bonded in a single-bond geometry to one Rb and one O atom. The Rb–Rb bond length is 4.98 Å. The Rb–O bond length is 2.73 Å. In the second Rb site, Rb is bonded in an L-shaped geometry to two equivalent O atoms. Both Rb–O bond lengths are 2.85 Å. In the third Rb site, Rb is bonded in a hexagonal planar geometry to six equivalent Rb atoms. All Rb–Rb bond lengths are 4.91 Å. In the fourth Rb site, Rb is bonded in a distorted q6 geometry to nine Rb atoms. All Rb–Rb bond lengths are 4.99 Å. O is bonded to six Rb atoms to form face-sharing ORb6 octahedra.
DOI: 10.6084/m9.figshare.13664399
title: Dataset of "Understorey plant community assemblage of Australian Eucalyptus woodlands under elevated CO2 is modulated by water and phosphorus availability"

description: Dataset of "Understorey plant community assemblage of Australian Eucalyptus woodlands under elevated CO2 is modulated by water and phosphorus availability", published in Journal of Plant Ecology (https://doi.org/10.1093/jpe/rtab005).
DOI: 10.17188/1264838
title: Materials Data on Tm8Ga3Co by Materials Project

description: Tm8CoGa3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are four inequivalent Tm sites. In the first Tm site, Tm is bonded to one Co and four equivalent Ga atoms to form distorted TmGa4Co trigonal pyramids that share corners with two equivalent TmGa6 octahedra, corners with three equivalent TmGa3Co tetrahedra, corners with six equivalent TmGa4Co trigonal pyramids, an edgeedge with one TmGa3Co tetrahedra, edges with four equivalent TmGa4Co trigonal pyramids, and faces with two equivalent TmGa6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. The Tm–Co bond length is 2.78 Å. There are a spread of Tm–Ga bond distances ranging from 2.90–3.76 Å. In the second Tm site, Tm is bonded to one Co and three equivalent Ga atoms to form distorted TmGa3Co tetrahedra that share corners with six equivalent TmGa6 octahedra, corners with nine equivalent TmGa4Co trigonal pyramids, and edges with three equivalent TmGa4Co trigonal pyramids. The corner-sharing octahedra tilt angles range from 16–47°. The Tm–Co bond length is 2.64 Å. All Tm–Ga bond lengths are 3.04 Å. In the third Tm site, Tm is bonded in a 3-coordinate geometry to one Co and four equivalent Ga atoms. The Tm–Co bond length is 2.75 Å. There are two shorter (3.13 Å) and two longer (3.65 Å) Tm–Ga bond lengths. In the fourth Tm site, Tm is bonded to six equivalent Ga atoms to form distorted TmGa6 octahedra that share corners with six equivalent TmGa3Co tetrahedra, corners with six equivalent TmGa4Co trigonal pyramids, faces with two equivalent TmGa6 octahedra, and faces with six equivalent TmGa4Co trigonal pyramids. There are three shorter (3.20 Å) and three longer (3.35 Å) Tm–Ga bond lengths. Co is bonded in a 7-coordinate geometry to seven Tm atoms. Ga is bonded in a 11-coordinate geometry to eleven Tm atoms.
DOI: 10.17188/1264839
title: Materials Data on Yb2WO6 by Materials Project

description: Yb2WO6 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share corners with three equivalent WO6 octahedra, edges with two equivalent WO6 octahedra, and an edgeedge with one YbO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of Yb–O bond distances ranging from 2.28–2.53 Å. In the second Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.39–2.49 Å. In the third Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.28–2.58 Å. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with three equivalent YbO7 pentagonal bipyramids and edges with two equivalent YbO7 pentagonal bipyramids. There are a spread of W–O bond distances ranging from 1.85–2.06 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Yb3+ and one W6+ atom. In the second O2- site, O2- is bonded to three Yb3+ and one W6+ atom to form distorted corner-sharing OYb3W tetrahedra. In the third O2- site, O2- is bonded to three Yb3+ and one W6+ atom to form a mixture of distorted corner and edge-sharing OYb3W tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Yb3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Yb3+ and one W6+ atom.
DOI: 10.17188/1264840
title: Materials Data on Cu3(AsO4)2 by Materials Project

description: Cu3(AsO4)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 to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five AsO4 tetrahedra, a cornercorner with one CuO5 trigonal bipyramid, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.92–2.18 Å. In the second Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.42 Å. In the third Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five AsO4 tetrahedra, a cornercorner with one CuO5 trigonal bipyramid, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.94–2.20 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 five CuO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five CuO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.72–1.76 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one As5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one As5+ atom.