cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1741665
title: Materials Data on Tm5(Si5Ir2)2 by Materials Project

description: Tm5(Ir2Si5)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to twelve Si+3.20- atoms to form distorted TmSi12 cuboctahedra that share corners with eight equivalent IrSi5 trigonal bipyramids, edges with eight equivalent TmSi8 hexagonal bipyramids, faces with two equivalent TmSi12 cuboctahedra, and faces with four equivalent IrSi5 trigonal bipyramids. There are eight shorter (2.88 Å) and four longer (3.26 Å) Tm–Si bond lengths. In the second Tm3+ site, Tm3+ is bonded to eight Si+3.20- atoms to form distorted TmSi8 hexagonal bipyramids that share corners with four equivalent IrSi5 trigonal bipyramids, edges with four equivalent TmSi12 cuboctahedra, faces with two equivalent TmSi8 hexagonal bipyramids, and faces with four equivalent IrSi5 trigonal bipyramids. There are a spread of Tm–Si bond distances ranging from 2.88–3.03 Å. In the third Tm3+ site, Tm3+ is bonded in a distorted q4 geometry to ten Si+3.20- atoms. There are a spread of Tm–Si bond distances ranging from 3.18–3.25 Å. Ir+4.25+ is bonded to five Si+3.20- atoms to form distorted IrSi5 trigonal bipyramids that share corners with two equivalent TmSi12 cuboctahedra, corners with two equivalent TmSi8 hexagonal bipyramids, corners with five equivalent IrSi5 trigonal bipyramids, a faceface with one TmSi12 cuboctahedra, and faces with two equivalent TmSi8 hexagonal bipyramids. There are a spread of Ir–Si bond distances ranging from 2.39–2.49 Å. There are three inequivalent Si+3.20- sites. In the first Si+3.20- site, Si+3.20- is bonded in a 9-coordinate geometry to six Tm3+, two equivalent Ir+4.25+, and one Si+3.20- atom. The Si–Si bond length is 2.33 Å. In the second Si+3.20- site, Si+3.20- is bonded in a 2-coordinate geometry to five Tm3+, two equivalent Ir+4.25+, and one Si+3.20- atom. The Si–Si bond length is 2.40 Å. In the third Si+3.20- site, Si+3.20- is bonded in a 2-coordinate geometry to four Tm3+, two equivalent Ir+4.25+, and two equivalent Si+3.20- atoms. Both Si–Si bond lengths are 2.77 Å.
DOI: 10.17188/1741666
title: Materials Data on LiCoSiO4 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: 10.17188/1741667
title: Materials Data on V3OF11 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: 10.17188/1741668
title: Materials Data on SnTe2Pb by Materials Project

description: PbSnTe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pb2+ is bonded to six equivalent Te2- atoms to form PbTe6 octahedra that share corners with six equivalent SnTe6 octahedra, edges with six equivalent PbTe6 octahedra, and edges with six equivalent SnTe6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Pb–Te bond lengths are 3.28 Å. Sn2+ is bonded to six equivalent Te2- atoms to form SnTe6 octahedra that share corners with six equivalent PbTe6 octahedra, edges with six equivalent PbTe6 octahedra, and edges with six equivalent SnTe6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Sn–Te bond lengths are 3.21 Å. Te2- is bonded to three equivalent Pb2+ and three equivalent Sn2+ atoms to form a mixture of corner and edge-sharing TeSn3Pb3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1741669
title: Materials Data on Ba3Ta2Ti6O21 by Materials Project

description: Ba3Ti6Ta2O21 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.17 Å. Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with three equivalent TiO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–46°. There are a spread of Ti–O bond distances ranging from 1.86–2.05 Å. Ta is bonded to six equivalent O atoms to form TaO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 40°. All Ta–O bond lengths are 2.00 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to one Ba and three equivalent Ti atoms. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent Ba, one Ti, and one Ta atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Ba and two equivalent Ti atoms.
DOI: 10.17188/1741670
title: Materials Data on AsC18F17 by Materials Project

description: C3AsF2(CF)15 crystallizes in the orthorhombic Pbcn space group. The structure is zero-dimensional and consists of sixty fluoromethane molecules and four C3AsF2 clusters. In each C3AsF2 cluster, there are two inequivalent C+1.11+ sites. In the first C+1.11+ site, C+1.11+ is bonded in a single-bond geometry to one As3- atom. The C–As bond length is 1.94 Å. In the second C+1.11+ site, C+1.11+ is bonded in a single-bond geometry to one As3- atom. The C–As bond length is 1.93 Å. As3- is bonded in a trigonal bipyramidal geometry to three C+1.11+ and two equivalent F1- atoms. Both As–F bond lengths are 1.83 Å. F1- is bonded in a single-bond geometry to one As3- atom.
DOI: 10.17188/1741672
title: Materials Data on K(TeMo)3 by Materials Project

description: K(MoTe)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine equivalent Te atoms. There are six shorter (3.71 Å) and three longer (3.72 Å) K–Te bond lengths. Mo is bonded in a 10-coordinate geometry to six equivalent Mo and four equivalent Te atoms. There are two shorter (2.67 Å) and four longer (2.78 Å) Mo–Mo bond lengths. There are two shorter (2.84 Å) and two longer (2.89 Å) Mo–Te bond lengths. Te is bonded in a 7-coordinate geometry to three equivalent K and four equivalent Mo atoms.
DOI: 10.17188/1741673
title: Materials Data on Mg3Fe2O5 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: 10.17188/1741674
title: Materials Data on Cs2NaTaCl6 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: 10.17188/1741675
title: Materials Data on LiCrPO5 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: 10.5281/zenodo.4498855
title: Artificial COVID-19 Cases in Paris and Geographic Data Useful for Geomasking

description: Artificial dataset of addresses of COVID-19 cases in Paris. The dataset was created to test geomasking techniques to be used on the real data collected by the French health administration. The dataset was used in the paper "Geographically Masking Addresses to Study COVID-19 Clusters" by Walid Houfaf-Khoufaf and Guillaume Touya. The dataset contains the following files: roads_paris_IGN.shp contains the road lines from IGN France in Paris; buildings_paris_IGN.shp contains the building polygons from IGN France in Paris (useful to aggregate points to building groups); faces.shp contains the blocks built from the roads (useful to aggregate points to blocks); ban_75.shp contains all the address points in Paris from the open BAN database. artificial_COVID_cases.csv contains the artificial COVID cases generated from 3 months in 2020 in the Paris area.
DOI: 10.17188/1741676
title: Materials Data on Sr2TiRuO6 by Materials Project

description: Sr2RuTiO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent RuO6 octahedra. There are eight shorter (2.79 Å) and four longer (2.82 Å) Sr–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent RuO6 octahedra, corners with four equivalent TiO6 octahedra, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.96 Å) and four longer (1.97 Å) Ti–O bond length. Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent RuO6 octahedra, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.97 Å) and two longer (2.02 Å) Ru–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Ti4+, and one Ru4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ru4+ atoms.
DOI: 10.5281/zenodo.4498854
title: Artificial COVID-19 Cases in Paris and Geographic Data Useful for Geomasking

description: Artificial dataset of addresses of COVID-19 cases in Paris. The dataset was created to test geomasking techniques to be used on the real data collected by the French health administration. The dataset was used in the paper "Geographically Masking Addresses to Study COVID-19 Clusters" by Walid Houfaf-Khoufaf and Guillaume Touya. The dataset contains the following files: roads_paris_IGN.shp contains the road lines from IGN France in Paris; buildings_paris_IGN.shp contains the building polygons from IGN France in Paris (useful to aggregate points to building groups); faces.shp contains the blocks built from the roads (useful to aggregate points to blocks); ban_75.shp contains all the address points in Paris from the open BAN database. artificial_COVID_cases.csv contains the artificial COVID cases generated from 3 months in 2020 in the Paris area.
DOI: 10.17188/1741677
title: Materials Data on MnP(HO)7 by Materials Project

description: MnP(HO)7 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.14–2.27 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–50°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are seven 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 linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 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 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Mn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms.
DOI: 10.17188/1741678
title: Materials Data on MnCoSb by Materials Project

description: CoMnSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent Sb3- atoms to form MnSb4 tetrahedra that share corners with four equivalent CoSb4 tetrahedra, corners with twelve equivalent MnSb4 tetrahedra, and edges with six equivalent CoSb4 tetrahedra. All Mn–Sb bond lengths are 2.59 Å. Co1+ is bonded to four equivalent Sb3- atoms to form CoSb4 tetrahedra that share corners with four equivalent MnSb4 tetrahedra, corners with twelve equivalent CoSb4 tetrahedra, and edges with six equivalent MnSb4 tetrahedra. All Co–Sb bond lengths are 2.59 Å. Sb3- is bonded in a body-centered cubic geometry to four equivalent Mn2+ and four equivalent Co1+ atoms.
DOI: 10.17188/1741679
title: Materials Data on LaY3Ti4O12 by Materials Project

description: LaY3Ti4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.75 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.76 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.70 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.67 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–40°. There are a spread of Ti–O bond distances ranging from 2.03–2.08 Å. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–38°. There are a spread of Ti–O bond distances ranging from 2.03–2.07 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one La3+, two Y3+, and two Ti3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one La3+, two Y3+, and two Ti3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Y3+ and two Ti3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one La3+, two Y3+, and two Ti3+ atoms. In the fifth O2- site, O2- is bonded to one La3+, one Y3+, and two equivalent Ti3+ atoms to form distorted corner-sharing OLaYTi2 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted square co-planar geometry to one La3+, one Y3+, and two equivalent Ti3+ atoms. In the seventh O2- site, O2- is bonded to two Y3+ and two equivalent Ti3+ atoms to form distorted OY2Ti2 trigonal pyramids that share corners with two equivalent OLaYTi2 tetrahedra and corners with two equivalent OY2Ti2 trigonal pyramids. In the eighth O2- site, O2- is bonded to two Y3+ and two equivalent Ti3+ atoms to form distorted corner-sharing OY2Ti2 trigonal pyramids.
DOI: 10.17188/1741680
title: Materials Data on InTeBrO3 by Materials Project

description: InTeO3Br crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one InTeO3Br sheet oriented in the (0, 0, 1) direction. In3+ is bonded to four O2- and two equivalent Br1- atoms to form distorted edge-sharing InBr2O4 octahedra. There are two shorter (2.17 Å) and two longer (2.21 Å) In–O bond lengths. There are one shorter (2.75 Å) and one longer (2.76 Å) In–Br bond lengths. Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.68 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent In3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and two equivalent Te4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and two equivalent Te4+ atoms. Br1- is bonded in a distorted L-shaped geometry to two equivalent In3+ atoms.
DOI: 10.17188/1741681
title: Materials Data on PrNdSb4 by Materials Project

description: NdPrSb4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine Sb+1.50- atoms. There are a spread of Nd–Sb bond distances ranging from 3.22–3.49 Å. Pr3+ is bonded in a 9-coordinate geometry to nine Sb+1.50- atoms. There are a spread of Pr–Sb bond distances ranging from 3.23–3.48 Å. There are three inequivalent Sb+1.50- sites. In the first Sb+1.50- site, Sb+1.50- is bonded in a 8-coordinate geometry to two equivalent Nd3+, two equivalent Pr3+, and four equivalent Sb+1.50- atoms. There are a spread of Sb–Sb bond distances ranging from 3.09–3.18 Å. In the second Sb+1.50- site, Sb+1.50- is bonded in a 6-coordinate geometry to five equivalent Pr3+ and one Sb+1.50- atom. The Sb–Sb bond length is 2.85 Å. In the third Sb+1.50- site, Sb+1.50- is bonded in a 6-coordinate geometry to five equivalent Nd3+ and one Sb+1.50- atom. The Sb–Sb bond length is 2.86 Å.
DOI: 10.17188/1741682
title: Materials Data on LiP4WO12 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: 10.17188/1741683
title: Materials Data on LiFeOF2 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: 10.17188/1741684
title: Materials Data on Zr5Sn3B by Materials Project

description: Zr5BSn3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Sn atoms. All Zr–Sn bond lengths are 3.00 Å. In the second Zr site, Zr is bonded in a 7-coordinate geometry to two equivalent B and five equivalent Sn atoms. Both Zr–B bond lengths are 2.45 Å. There are a spread of Zr–Sn bond distances ranging from 2.97–3.26 Å. B is bonded to six equivalent Zr atoms to form face-sharing BZr6 octahedra. Sn is bonded in a 9-coordinate geometry to nine Zr atoms.
DOI: 10.17188/1741685
title: Materials Data on Mn3Co(PO4)6 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: 10.17188/1741686
title: Materials Data on Ba(BH)12 by Materials Project

description: BaB12H12 is Magnesium structured and crystallizes in the trigonal P31c space group. The structure is zero-dimensional and consists of two BaB12H12 clusters. Ba2+ is bonded in a distorted cuboctahedral geometry to twelve H+0.83+ atoms. There are a spread of Ba–H bond distances ranging from 2.77–3.02 Å. There are four inequivalent B1- sites. In the first B1- site, B1- is bonded in a single-bond geometry to one H+0.83+ atom. The B–H bond length is 1.20 Å. In the second B1- site, B1- is bonded in a single-bond geometry to one H+0.83+ atom. The B–H bond length is 1.21 Å. In the third B1- site, B1- is bonded in a single-bond geometry to one H+0.83+ atom. The B–H bond length is 1.21 Å. In the fourth B1- site, B1- is bonded in a single-bond geometry to one H+0.83+ atom. The B–H bond length is 1.20 Å. There are four inequivalent H+0.83+ sites. In the first H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one Ba2+ and one B1- atom. In the second H+0.83+ site, H+0.83+ is bonded in a distorted single-bond geometry to one Ba2+ and one B1- atom. In the third H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one Ba2+ and one B1- atom. In the fourth H+0.83+ site, H+0.83+ is bonded in a distorted single-bond geometry to one Ba2+ and one B1- atom.
DOI: 10.17188/1741687
title: Materials Data on TbSiOs2C by Materials Project

description: TbOs2SiC crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tb3+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent C4- atoms. All Tb–C bond lengths are 2.69 Å. Os+1.50- is bonded in a 4-coordinate geometry to three equivalent Si4+ and one C4- atom. There are one shorter (2.48 Å) and two longer (2.49 Å) Os–Si bond lengths. The Os–C bond length is 1.89 Å. Si4+ is bonded in a 6-coordinate geometry to six equivalent Os+1.50- atoms. C4- is bonded to four equivalent Tb3+ and two equivalent Os+1.50- atoms to form a mixture of edge and corner-sharing CTb4Os2 octahedra. The corner-sharing octahedral tilt angles are 22°.
DOI: 10.17188/1741688
title: Materials Data on NdInPt4 by Materials Project

description: NdPt4In is Cubic Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Nd3+ is bonded in a 12-coordinate geometry to twelve equivalent Pt1- atoms. All Nd–Pt bond lengths are 3.20 Å. Pt1- is bonded to three equivalent Nd3+, six equivalent Pt1-, and three equivalent In1+ atoms to form a mixture of corner, edge, and face-sharing PtNd3In3Pt6 cuboctahedra. There are three shorter (2.72 Å) and three longer (2.74 Å) Pt–Pt bond lengths. All Pt–In bond lengths are 3.20 Å. In1+ is bonded in a 12-coordinate geometry to twelve equivalent Pt1- atoms.
DOI: 10.17188/1741689
title: Materials Data on YbPaO4 by Materials Project

description: PaYbO4 is Fluorite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pa5+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pa–O bond lengths are 2.29 Å. Yb3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Yb–O bond lengths are 2.39 Å. O2- is bonded to two equivalent Pa5+ and two equivalent Yb3+ atoms to form a mixture of corner and edge-sharing OYb2Pa2 tetrahedra.