cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1696999
title: Materials Data on SmGePd by Materials Project

description: SmPdGe crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to six equivalent Pd and six equivalent Ge atoms. There are a spread of Sm–Pd bond distances ranging from 3.07–3.24 Å. There are a spread of Sm–Ge bond distances ranging from 3.12–3.31 Å. Pd is bonded in a 10-coordinate geometry to six equivalent Sm, one Pd, and three equivalent Ge atoms. The Pd–Pd bond length is 2.89 Å. There are two shorter (2.55 Å) and one longer (2.87 Å) Pd–Ge bond lengths. Ge is bonded in a 10-coordinate geometry to six equivalent Sm, three equivalent Pd, and one Ge atom. The Ge–Ge bond length is 2.59 Å.
DOI: 10.17188/1697000
title: Materials Data on U6Si11O by Materials Project

description: U6Si11O crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. U+3.67+ is bonded to eleven Si+1.82- and one O2- atom to form a mixture of face and edge-sharing USi11O cuboctahedra. There are a spread of U–Si bond distances ranging from 2.95–3.05 Å. The U–O bond length is 2.96 Å. There are five inequivalent Si+1.82- sites. In the first Si+1.82- site, Si+1.82- is bonded in a 9-coordinate geometry to six equivalent U+3.67+ and three equivalent Si+1.82- atoms. All Si–Si bond lengths are 2.31 Å. In the second Si+1.82- site, Si+1.82- is bonded in a 9-coordinate geometry to six equivalent U+3.67+ and three equivalent Si+1.82- atoms. All Si–Si bond lengths are 2.33 Å. In the third Si+1.82- site, Si+1.82- is bonded in a single-bond geometry to six equivalent U+3.67+, two equivalent Si+1.82-, and one O2- atom. Both Si–Si bond lengths are 2.35 Å. The Si–O bond length is 2.25 Å. In the fourth Si+1.82- site, Si+1.82- is bonded in a 9-coordinate geometry to six equivalent U+3.67+ and three equivalent Si+1.82- atoms. In the fifth Si+1.82- site, Si+1.82- is bonded in a 9-coordinate geometry to six equivalent U+3.67+ and three Si+1.82- atoms. O2- is bonded in a distorted trigonal planar geometry to six equivalent U+3.67+ and three equivalent Si+1.82- atoms.
DOI: 10.17188/1697002
title: Materials Data on Tb7Rh3 by Materials Project

description: Tb7Rh3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 3-coordinate geometry to three equivalent Rh atoms. All Tb–Rh bond lengths are 2.81 Å. In the second Tb site, Tb is bonded in a distorted L-shaped geometry to two equivalent Rh atoms. Both Tb–Rh bond lengths are 2.84 Å. In the third Tb site, Tb is bonded in a 3-coordinate geometry to three equivalent Rh atoms. There are one shorter (2.87 Å) and two longer (2.89 Å) Tb–Rh bond lengths. Rh is bonded in a 6-coordinate geometry to six Tb atoms.
DOI: 10.17188/1697004
title: Materials Data on SiNiMo by Materials Project

description: MoNiSi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Mo–Si bond distances ranging from 2.72–2.86 Å. In the second Mo2+ site, Mo2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are three shorter (2.70 Å) and two longer (2.80 Å) Mo–Si bond lengths. There are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a water-like geometry to two equivalent Si4- atoms. Both Ni–Si bond lengths are 2.29 Å. In the second Ni2+ site, Ni2+ is bonded in a water-like geometry to two equivalent Si4- atoms. Both Ni–Si bond lengths are 2.27 Å. In the third Ni2+ site, Ni2+ is bonded in a hexagonal planar geometry to six Si4- atoms. There are a spread of Ni–Si bond distances ranging from 2.35–2.38 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to six Mo2+, two equivalent Ni2+, and four Si4- atoms to form a mixture of edge, corner, and face-sharing SiSi4Ni2Mo6 cuboctahedra. There are a spread of Si–Si bond distances ranging from 2.39–2.56 Å. In the second Si4- site, Si4- is bonded to six Mo2+, four Ni2+, and two equivalent Si4- atoms to form distorted SiSi2Ni4Mo6 cuboctahedra that share corners with four equivalent SiSi4Ni2Mo6 cuboctahedra, edges with six equivalent SiSi2Ni4Mo6 cuboctahedra, and faces with eight SiSi4Ni2Mo6 cuboctahedra.
DOI: 10.17188/1697005
title: Materials Data on Li2FeAsCO7 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: 10.17188/1697006
title: Materials Data on CoHO2 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: 10.17188/1697007
title: Materials Data on Cs2WO4 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: 10.17188/1697008
title: Materials Data on InGeTe2 by Materials Project

description: InGeTe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. In1+ is bonded to six equivalent Te2- atoms to form InTe6 octahedra that share corners with six equivalent GeTe6 octahedra, edges with six equivalent InTe6 octahedra, and edges with six equivalent GeTe6 octahedra. The corner-sharing octahedral tilt angles are 3°. All In–Te bond lengths are 3.13 Å. Ge3+ is bonded to six equivalent Te2- atoms to form GeTe6 octahedra that share corners with six equivalent InTe6 octahedra, edges with six equivalent InTe6 octahedra, and edges with six equivalent GeTe6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Ge–Te bond lengths are 3.02 Å. Te2- is bonded to three equivalent In1+ and three equivalent Ge3+ atoms to form a mixture of edge and corner-sharing TeIn3Ge3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1697009
title: Materials Data on K2LiAuF6 by Materials Project

description: K2LiAuF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent LiF6 octahedra, and faces with four equivalent AuF6 octahedra. All K–F bond lengths are 2.98 Å. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent AuF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–F bond lengths are 2.07 Å. Au3+ is bonded to six equivalent F1- atoms to form AuF6 octahedra that share corners with six equivalent LiF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–F bond lengths are 2.15 Å. F1- is bonded in a 2-coordinate geometry to four equivalent K1+, one Li1+, and one Au3+ atom.
DOI: 10.17188/1697010
title: Materials Data on VCo(PO4)2 by Materials Project

description: VCo(PO4)2 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.88 Å) and three longer (2.01 Å) V–O bond length. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CoO6 octahedra. There is three shorter (1.92 Å) and three longer (2.02 Å) V–O bond length. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.90 Å) and three longer (2.04 Å) V–O bond length. There are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one VO6 octahedra, and a faceface with one CoO6 octahedra. There are three shorter (2.15 Å) and three longer (2.25 Å) Co–O bond lengths. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CoO6 octahedra. There are three shorter (1.95 Å) and three longer (2.10 Å) Co–O bond lengths. In the third Co2+ site, Co2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.23 Å) and three longer (2.25 Å) Co–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CoO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 27–47°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CoO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 26–49°. There is three shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Co2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Co2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Co2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Co2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Co2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom.
DOI: 10.17188/1697012
title: Materials Data on CaZnAg by Materials Project

description: CaAgZn crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to six equivalent Ag and six equivalent Zn atoms. There are a spread of Ca–Ag bond distances ranging from 3.17–3.41 Å. There are a spread of Ca–Zn bond distances ranging from 3.21–3.37 Å. Ag is bonded in a 10-coordinate geometry to six equivalent Ca, one Ag, and three equivalent Zn atoms. The Ag–Ag bond length is 2.86 Å. There are two shorter (2.69 Å) and one longer (2.83 Å) Ag–Zn bond lengths. Zn is bonded in a 10-coordinate geometry to six equivalent Ca, three equivalent Ag, and one Zn atom. The Zn–Zn bond length is 2.64 Å.
DOI: 10.17188/1697013
title: Materials Data on Sm3NiGe2 by Materials Project

description: Sm3NiGe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 6-coordinate geometry to one Ni and five Ge atoms. The Sm–Ni bond length is 2.88 Å. There are a spread of Sm–Ge bond distances ranging from 3.05–3.27 Å. In the second Sm site, Sm is bonded in a 7-coordinate geometry to two equivalent Ni and five Ge atoms. Both Sm–Ni bond lengths are 2.89 Å. There are a spread of Sm–Ge bond distances ranging from 3.04–3.68 Å. In the third Sm site, Sm is bonded in a 8-coordinate geometry to three equivalent Ni and five Ge atoms. There are one shorter (3.01 Å) and two longer (3.07 Å) Sm–Ni bond lengths. There are a spread of Sm–Ge bond distances ranging from 3.02–3.12 Å. Ni is bonded in a 9-coordinate geometry to six Sm and three Ge atoms. There are one shorter (2.52 Å) and two longer (2.53 Å) Ni–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Sm and two equivalent Ni atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to eight Sm and one Ni atom.
DOI: 10.17188/1697014
title: Materials Data on Ba3RhF12 by Materials Project

description: Ba3RhF12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight F atoms. There are four shorter (2.71 Å) and four longer (2.73 Å) Ba–F bond lengths. In the second Ba site, Ba is bonded in a 6-coordinate geometry to six F atoms. There are a spread of Ba–F bond distances ranging from 2.51–2.72 Å. Rh is bonded in a body-centered cubic geometry to eight F atoms. There are four shorter (2.03 Å) and four longer (2.04 Å) Rh–F bond lengths. There are three inequivalent F sites. In the first F site, F is bonded in a 3-coordinate geometry to two Ba and one Rh atom. In the second F site, F is bonded in a water-like geometry to two equivalent Ba atoms. In the third F site, F is bonded in a 1-coordinate geometry to one Ba and one Rh atom.
DOI: 10.17188/1697015
title: Materials Data on Tm2Pt by Materials Project

description: Tm2Pt is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to four equivalent Pt atoms to form a mixture of edge and corner-sharing TmPt4 tetrahedra. There are a spread of Tm–Pt bond distances ranging from 2.86–2.92 Å. In the second Tm site, Tm is bonded in a 3-coordinate geometry to three equivalent Pt atoms. There are one shorter (2.80 Å) and two longer (3.03 Å) Tm–Pt bond lengths. Pt is bonded in a 7-coordinate geometry to seven Tm atoms.
DOI: 10.17188/1697016
title: Materials Data on Li4Mn(WO4)3 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: 10.17188/1697017
title: Materials Data on MoO2 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: 10.17188/1697018
title: Materials Data on Ba6Dy2Al4O15 by Materials Project

description: Ba6Dy2Al4O15 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.53–3.25 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.02 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.06 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–2.98 Å. Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with six AlO4 tetrahedra. There are a spread of Dy–O bond distances ranging from 2.24–2.43 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent DyO6 octahedra. The corner-sharing octahedra tilt angles range from 9–38°. There are a spread of Al–O bond distances ranging from 1.79–1.81 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent DyO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–31°. There are a spread of Al–O bond distances ranging from 1.74–1.80 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Dy3+, and one Al3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Al3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Dy3+, and one Al3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Dy3+, and one Al3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Dy3+, and one Al3+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Al3+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Dy3+, and one Al3+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Dy3+, and one Al3+ atom.
DOI: 10.17188/1697019
title: Materials Data on HNO by Materials Project

description: NHO crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two NHO ribbons oriented in the (1, 0, 1) direction. there are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a distorted water-like geometry to one N1+ and two equivalent O2- atoms. The N–N bond length is 1.20 Å. Both N–O bond lengths are 1.38 Å. In the second N1+ site, N1+ is bonded in a distorted trigonal planar geometry to one N1+ and two equivalent H1+ atoms. Both N–H bond lengths are 1.61 Å. H1+ is bonded in a distorted linear geometry to one N1+ and one O2- atom. The H–O bond length is 1.05 Å. O2- is bonded in a distorted water-like geometry to one N1+ and one H1+ atom.
DOI: 10.17188/1697020
title: Materials Data on LiVPO5 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: 10.17188/1697021
title: Materials Data on Mg2CdIr by Materials Project

description: Mg2IrCd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Mg2IrCd ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to one Ir and one Cd atom. The Mg–Ir bond length is 2.51 Å. The Mg–Cd bond length is 2.88 Å. Ir is bonded in a linear geometry to two equivalent Mg atoms. Cd is bonded in a linear geometry to two equivalent Mg atoms.
DOI: 10.17188/1697022
title: Materials Data on Hf3CoF6 by Materials Project

description: Hf2CoF4HfF2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one HfF2 cluster and one Hf2CoF4 sheet oriented in the (0, 0, 1) direction. In the HfF2 cluster, Hf is bonded in a linear geometry to two equivalent F atoms. Both Hf–F bond lengths are 1.92 Å. F is bonded in a single-bond geometry to one Hf atom. In the Hf2CoF4 sheet, there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a linear geometry to two equivalent F atoms. Both Hf–F bond lengths are 1.98 Å. In the second Hf site, Hf is bonded in a linear geometry to two equivalent F atoms. Both Hf–F bond lengths are 1.97 Å. Co is bonded in a square co-planar geometry to four F atoms. There are two shorter (2.08 Å) and two longer (2.11 Å) Co–F bond lengths. There are two inequivalent F sites. In the first F site, F is bonded in a bent 120 degrees geometry to one Hf and one Co atom. In the second F site, F is bonded in a bent 120 degrees geometry to one Hf and one Co atom.
DOI: 10.17188/1697023
title: Materials Data on NO by Materials Project

description: NO crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four nitramide molecules. there are two inequivalent N sites. In the first N site, N is bonded in a single-bond geometry to one N atom. The N–N bond length is 1.38 Å. In the second N site, N is bonded in a distorted trigonal planar geometry to one N and two equivalent O atoms. Both N–O bond lengths are 1.24 Å. O is bonded in a single-bond geometry to one N atom.
DOI: 10.17188/1697024
title: Materials Data on Co2(SO4)3 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: 10.17188/1697025
title: Materials Data on Ba(WO3)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: 10.17188/1697026
title: Materials Data on YAlCu by Materials Project

description: AlCuY crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 9-coordinate geometry to six equivalent Cu and three equivalent Al atoms. All Y–Cu bond lengths are 3.17 Å. All Y–Al bond lengths are 2.84 Å. In the second Y site, Y is bonded in a distorted q6 geometry to three equivalent Cu and six equivalent Al atoms. All Y–Cu bond lengths are 2.87 Å. All Y–Al bond lengths are 2.82 Å. Cu is bonded in a 7-coordinate geometry to five Y and two equivalent Al atoms. Both Cu–Al bond lengths are 2.61 Å. Al is bonded in a 6-coordinate geometry to four Y, two equivalent Cu, and two equivalent Al atoms. Both Al–Al bond lengths are 2.82 Å.
DOI: 10.17188/1697027
title: Materials Data on Na3Mn5O12 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: 10.17188/1697028
title: Materials Data on Al4Si2H(O3F)3 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: 10.17188/1697029
title: Materials Data on PdPb2F6 by Materials Project

description: PdPb2F6 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Pd2+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Pd–F bond lengths are 2.01 Å. Pb2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.57–2.62 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Pd2+ and two equivalent Pb2+ atoms. In the second F1- site, F1- is bonded to four equivalent Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra.