cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1753667
title: Materials Data on SrCaMn2O6 by Materials Project

description: SrCaMn2O6 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra and faces with eight equivalent MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.56–2.94 Å. Ca2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.69 Å) Ca–O bond lengths. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–22°. There is four shorter (1.94 Å) and two longer (1.96 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Ca2+, and two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Mn4+ atoms.
DOI: 10.17188/1753668
title: Materials Data on Mg5Zn by Materials Project

description: Mg5Zn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Zn atoms to form MgMg10Zn2 cuboctahedra that share corners with eighteen equivalent MgMg10Zn2 cuboctahedra, edges with four equivalent ZnMg12 cuboctahedra, edges with fourteen MgMg10Zn2 cuboctahedra, faces with four equivalent ZnMg12 cuboctahedra, and faces with sixteen MgMg10Zn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.04–3.13 Å. Both Mg–Zn bond lengths are 3.11 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Zn atoms to form distorted MgMg9Zn3 cuboctahedra that share corners with nine equivalent MgMg9Zn3 cuboctahedra, corners with nine equivalent ZnMg12 cuboctahedra, edges with eighteen MgMg10Zn2 cuboctahedra, faces with three equivalent ZnMg12 cuboctahedra, and faces with seventeen MgMg10Zn2 cuboctahedra. All Mg–Mg bond lengths are 3.09 Å. All Mg–Zn bond lengths are 3.09 Å. Zn is bonded to twelve Mg atoms to form ZnMg12 cuboctahedra that share corners with eighteen equivalent MgMg9Zn3 cuboctahedra, edges with six equivalent ZnMg12 cuboctahedra, edges with twelve equivalent MgMg10Zn2 cuboctahedra, faces with two equivalent ZnMg12 cuboctahedra, and faces with eighteen MgMg10Zn2 cuboctahedra.
DOI: 10.17188/1753669
title: Materials Data on Cr3PC by Materials Project

description: Cr3PC crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cr+2.33+ sites. In the first Cr+2.33+ site, Cr+2.33+ is bonded in a 5-coordinate geometry to two equivalent C4- and three equivalent P3- atoms. Both Cr–C bond lengths are 2.00 Å. There are two shorter (2.40 Å) and one longer (2.48 Å) Cr–P bond lengths. In the second Cr+2.33+ site, Cr+2.33+ is bonded in a 2-coordinate geometry to two equivalent C4- and two equivalent P3- atoms. Both Cr–C bond lengths are 1.91 Å. Both Cr–P bond lengths are 2.33 Å. C4- is bonded to six Cr+2.33+ atoms to form a mixture of edge and corner-sharing CCr6 octahedra. The corner-sharing octahedral tilt angles are 36°. P3- is bonded in a 8-coordinate geometry to eight Cr+2.33+ atoms.
DOI: 10.17188/1753670
title: Materials Data on Rb3Er by Materials Project

description: Rb3Er is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a distorted body-centered cubic geometry to four equivalent Rb and four equivalent Er atoms. All Rb–Rb bond lengths are 4.42 Å. All Rb–Er bond lengths are 4.42 Å. In the second Rb site, Rb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. Er is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.
DOI: 10.17188/1753671
title: Materials Data on ZrScAu2 by Materials Project

description: ScZrAu2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ScZrAu2 ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to two equivalent Au atoms. Both Sc–Au bond lengths are 2.62 Å. Zr is bonded in a linear geometry to two equivalent Au atoms. Both Zr–Au bond lengths are 2.71 Å. Au is bonded in a linear geometry to one Sc and one Zr atom.
DOI: 10.17188/1753672
title: Materials Data on VCu3(TeSe)2 by Materials Project

description: VCu3(TeSe)2 is Sulvanite-derived structured and crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. V5+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form VTe2Se2 tetrahedra that share edges with six CuTe2Se2 tetrahedra. Both V–Te bond lengths are 2.57 Å. Both V–Se bond lengths are 2.37 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form CuTe2Se2 tetrahedra that share corners with eight CuTe2Se2 tetrahedra and edges with two equivalent VTe2Se2 tetrahedra. Both Cu–Te bond lengths are 2.57 Å. Both Cu–Se bond lengths are 2.41 Å. In the second Cu1+ site, Cu1+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form CuTe2Se2 tetrahedra that share corners with eight equivalent CuTe2Se2 tetrahedra and edges with two equivalent VTe2Se2 tetrahedra. Both Cu–Te bond lengths are 2.56 Å. Both Cu–Se bond lengths are 2.42 Å. Te2- is bonded in a 4-coordinate geometry to one V5+ and three Cu1+ atoms. Se2- is bonded to one V5+ and three Cu1+ atoms to form a mixture of distorted edge and corner-sharing SeVCu3 tetrahedra.
DOI: 10.17188/1753673
title: Materials Data on LaAlO3 by Materials Project

description: LaAlO3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. There are a spread of La–O bond distances ranging from 2.55–2.86 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–13°. All Al–O bond lengths are 1.92 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent La3+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+ and two equivalent Al3+ atoms.
DOI: 10.17188/1753674
title: Materials Data on Na2Fe2Ni(PO4)3 by Materials Project

description: Na2Fe2Ni(PO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.87 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.92 Å. Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.15 Å. Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.13–2.20 Å. 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 equivalent NiO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NiO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+, one Fe+2.50+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Ni2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Fe+2.50+, one Ni2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe+2.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Fe+2.50+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Fe+2.50+, one Ni2+, and one P5+ atom.
DOI: 10.17188/1753675
title: Materials Data on InNi2SbO6 by Materials Project

description: Ni2InSbO6 is Corundum-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with three equivalent SbO6 octahedra, corners with six equivalent NiO6 octahedra, edges with three equivalent InO6 octahedra, and a faceface with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are three shorter (2.07 Å) and three longer (2.17 Å) Ni–O bond lengths. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent InO6 octahedra, corners with six equivalent NiO6 octahedra, edges with three equivalent SbO6 octahedra, and a faceface with one InO6 octahedra. The corner-sharing octahedra tilt angles range from 44–64°. There are three shorter (2.05 Å) and three longer (2.16 Å) Ni–O bond lengths. In3+ is bonded to six O2- atoms to form distorted InO6 octahedra that share corners with three equivalent NiO6 octahedra, corners with six equivalent SbO6 octahedra, edges with three equivalent NiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–64°. There are three shorter (2.12 Å) and three longer (2.28 Å) In–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three equivalent NiO6 octahedra, corners with six equivalent InO6 octahedra, edges with three equivalent NiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are three shorter (2.00 Å) and three longer (2.05 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ni2+, one In3+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OInNi2Sb trigonal pyramids. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ni2+, one In3+, and one Sb5+ atom.
DOI: 10.17188/1753676
title: Materials Data on Na6Mo11O36 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: 10.17188/1753677
title: Materials Data on LuF3 by Materials Project

description: LuF3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu3+ is bonded in a distorted body-centered cubic geometry to fourteen F1- atoms. There are eight shorter (2.37 Å) and six longer (2.74 Å) Lu–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent Lu3+ and four equivalent F1- atoms to form a mixture of edge, face, and corner-sharing FLu4F4 tetrahedra. All F–F bond lengths are 2.37 Å. In the second F1- site, F1- is bonded in a 6-coordinate geometry to six equivalent Lu3+ and eight equivalent F1- atoms.
DOI: 10.17188/1753678
title: Materials Data on BaNbI5O16 by Materials Project

description: BaNbO16I5 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.28 Å. Nb5+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.77–2.38 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one I5+ atom. The O–I bond length is 1.81 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one I5+ atom. The O–I bond length is 1.83 Å. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one I5+ atom. The O–I bond length is 1.86 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and one I5+ atom. The O–I bond length is 1.82 Å. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one I5+ atom. The O–I bond length is 1.80 Å. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Nb5+, and one I5+ atom. The O–I bond length is 1.92 Å. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one I5+ atom. The O–I bond length is 1.82 Å. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one I5+ atom. The O–I bond length is 1.89 Å. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Nb5+ and one I5+ atom. The O–I bond length is 1.91 Å. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.59 Å) O–I bond lengths. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Nb5+, and one I5+ atom. The O–I bond length is 1.94 Å. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one I5+ atom. The O–I bond length is 1.81 Å. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one I5+ atom. The O–I bond length is 1.82 Å. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one I5+ atom. The O–I bond length is 1.80 Å. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.82 Å. There are five inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 5-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the third I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the fourth I5+ site, I5+ is bonded in a 5-coordinate geometry to three O2- atoms. In the fifth I5+ site, I5+ is bonded in a distorted see-saw-like geometry to four O2- atoms.
DOI: 10.17188/1753679
title: Materials Data on Li2Ti2Mn3O10 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: 10.17188/1753680
title: Materials Data on Li6FeNiP2(CO7)2 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: 10.17188/1753681
title: Materials Data on TbPu3 by Materials Project

description: Pu3Tb is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded to eight Pu and four equivalent Tb atoms to form PuTb4Pu8 cuboctahedra that share corners with four equivalent TbPu12 cuboctahedra, corners with fourteen PuTb4Pu8 cuboctahedra, edges with six equivalent TbPu12 cuboctahedra, edges with twelve PuTb4Pu8 cuboctahedra, faces with four equivalent TbPu12 cuboctahedra, and faces with sixteen PuTb4Pu8 cuboctahedra. There are a spread of Pu–Pu bond distances ranging from 3.40–3.53 Å. There are two shorter (3.45 Å) and two longer (3.47 Å) Pu–Tb bond lengths. In the second Pu site, Pu is bonded to eight equivalent Pu and four equivalent Tb atoms to form PuTb4Pu8 cuboctahedra that share corners with four equivalent TbPu12 cuboctahedra, corners with fourteen PuTb4Pu8 cuboctahedra, edges with six equivalent TbPu12 cuboctahedra, edges with twelve equivalent PuTb4Pu8 cuboctahedra, faces with four equivalent TbPu12 cuboctahedra, and faces with sixteen PuTb4Pu8 cuboctahedra. There are two shorter (3.45 Å) and two longer (3.47 Å) Pu–Tb bond lengths. Tb is bonded to twelve Pu atoms to form TbPu12 cuboctahedra that share corners with six equivalent TbPu12 cuboctahedra, corners with twelve PuTb4Pu8 cuboctahedra, edges with eighteen PuTb4Pu8 cuboctahedra, faces with eight equivalent TbPu12 cuboctahedra, and faces with twelve PuTb4Pu8 cuboctahedra.
DOI: 10.17188/1753682
title: Materials Data on LiCrN2 by Materials Project

description: LiCrN2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Li1+ is bonded to four equivalent N3- atoms to form LiN4 tetrahedra that share corners with four equivalent LiN4 tetrahedra and corners with eight equivalent CrN4 tetrahedra. All Li–N bond lengths are 2.13 Å. Cr5+ is bonded to four equivalent N3- atoms to form CrN4 tetrahedra that share corners with four equivalent CrN4 tetrahedra and corners with eight equivalent LiN4 tetrahedra. All Cr–N bond lengths are 1.79 Å. N3- is bonded to two equivalent Li1+ and two equivalent Cr5+ atoms to form corner-sharing NLi2Cr2 tetrahedra.
DOI: 10.17188/1753683
title: Materials Data on Ba2Gd(CuO2)4 by Materials Project

description: GdBa2Cu4O8 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are four shorter (2.78 Å) and six longer (2.99 Å) Ba–O bond lengths. Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.43 Å) Gd–O bond lengths. There are two inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.97 Å) and one longer (2.29 Å) Cu–O bond lengths. In the second Cu+2.25+ site, Cu+2.25+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.96 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.25+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 11°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Gd3+, and two equivalent Cu+2.25+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three equivalent Cu+2.25+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Gd3+, and two equivalent Cu+2.25+ atoms.
DOI: 10.17188/1753684
title: Materials Data on MgZn3 by Materials Project

description: MgZn3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten Zn atoms to form distorted MgMg2Zn10 cuboctahedra that share corners with four equivalent ZnMg4Zn8 cuboctahedra, corners with fourteen equivalent MgMg2Zn10 cuboctahedra, edges with two equivalent MgMg2Zn10 cuboctahedra, edges with sixteen ZnMg4Zn8 cuboctahedra, faces with two equivalent MgMg2Zn10 cuboctahedra, and faces with eighteen ZnMg4Zn8 cuboctahedra. Both Mg–Mg bond lengths are 2.92 Å. There are a spread of Mg–Zn bond distances ranging from 2.81–2.89 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Mg and eight Zn atoms to form distorted ZnMg4Zn8 cuboctahedra that share corners with four equivalent MgMg2Zn10 cuboctahedra, corners with fourteen equivalent ZnMg4Zn8 cuboctahedra, edges with four equivalent MgMg2Zn10 cuboctahedra, edges with fourteen ZnMg4Zn8 cuboctahedra, faces with six equivalent MgMg2Zn10 cuboctahedra, and faces with fourteen ZnMg4Zn8 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.86–2.92 Å. In the second Zn site, Zn is bonded to three equivalent Mg and nine Zn atoms to form distorted ZnMg3Zn9 cuboctahedra that share corners with eighteen equivalent ZnMg3Zn9 cuboctahedra, edges with six equivalent MgMg2Zn10 cuboctahedra, edges with twelve ZnMg4Zn8 cuboctahedra, faces with six equivalent MgMg2Zn10 cuboctahedra, and faces with fourteen ZnMg4Zn8 cuboctahedra. There are four shorter (2.83 Å) and two longer (2.92 Å) Zn–Zn bond lengths.
DOI: 10.17188/1753685
title: Materials Data on P3Pb5O12F by Materials Project

description: Pb5(PO4)3F crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are six inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Pb–O bond distances ranging from 2.42–2.98 Å. There are one shorter (2.77 Å) and one longer (3.16 Å) Pb–F bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Pb–O bond distances ranging from 2.42–2.98 Å. There are one shorter (2.77 Å) and one longer (3.16 Å) Pb–F bond lengths. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Pb–O bond distances ranging from 2.42–2.98 Å. There are one shorter (2.77 Å) and one longer (3.16 Å) Pb–F bond lengths. In the fourth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Pb–O bond distances ranging from 2.42–2.98 Å. There are one shorter (2.77 Å) and one longer (3.16 Å) Pb–F bond lengths. In the fifth Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.55–2.89 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.55–2.90 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. F1- is bonded in a 6-coordinate geometry to six Pb2+ atoms.