cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1709421
title: Materials Data on Ca2Eu(Zn3Ni2)3 by Materials Project

description: Ca2Eu(Ni2Zn3)3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ca is bonded in a 6-coordinate geometry to six Ni and twelve Zn atoms. All Ca–Ni bond lengths are 3.19 Å. There are a spread of Ca–Zn bond distances ranging from 3.25–3.37 Å. Eu is bonded in a hexagonal planar geometry to six Ni atoms. All Eu–Ni bond lengths are 2.88 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Ca, one Eu, and six Zn atoms. There are two shorter (2.54 Å) and four longer (2.55 Å) Ni–Zn bond lengths. In the second Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Ca, one Eu, and six Zn atoms. There are a spread of Ni–Zn bond distances ranging from 2.53–2.55 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Ca and four Ni atoms. In the second Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Ca and four equivalent Ni atoms. In the third Zn site, Zn is bonded to four equivalent Ca and four Ni atoms to form a mixture of distorted corner, edge, and face-sharing ZnCa4Ni4 cuboctahedra. In the fourth Zn site, Zn is bonded to four equivalent Ca and four equivalent Ni atoms to form a mixture of distorted corner, edge, and face-sharing ZnCa4Ni4 cuboctahedra.
DOI: 10.17188/1709424
title: Materials Data on Gd3Al by Materials Project

description: Gd3Al is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Gd is bonded to eight equivalent Gd and four equivalent Al atoms to form distorted GdGd8Al4 cuboctahedra that share corners with twelve equivalent GdGd8Al4 cuboctahedra, edges with eight equivalent AlGd12 cuboctahedra, edges with sixteen equivalent GdGd8Al4 cuboctahedra, faces with four equivalent AlGd12 cuboctahedra, and faces with fourteen equivalent GdGd8Al4 cuboctahedra. All Gd–Gd bond lengths are 3.40 Å. All Gd–Al bond lengths are 3.40 Å. Al is bonded to twelve equivalent Gd atoms to form AlGd12 cuboctahedra that share corners with twelve equivalent AlGd12 cuboctahedra, edges with twenty-four equivalent GdGd8Al4 cuboctahedra, faces with six equivalent AlGd12 cuboctahedra, and faces with twelve equivalent GdGd8Al4 cuboctahedra.
DOI: 10.17188/1709425
title: Materials Data on MnP2O7 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: 10.17188/1709426
title: Materials Data on LuTh(B2Os3)2 by Materials Project

description: ThLu(Os3B2)2 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Th4+ is bonded to twelve Os+1.17- atoms to form ThOs12 cuboctahedra that share corners with four equivalent ThOs12 cuboctahedra, corners with eight equivalent LuOs12 cuboctahedra, edges with two equivalent ThOs12 cuboctahedra, edges with four equivalent LuOs12 cuboctahedra, edges with twelve BOs6 pentagonal pyramids, faces with two equivalent ThOs12 cuboctahedra, and faces with six BOs6 pentagonal pyramids. There are four shorter (3.18 Å) and eight longer (3.26 Å) Th–Os bond lengths. Lu3+ is bonded to twelve Os+1.17- atoms to form LuOs12 cuboctahedra that share corners with four equivalent LuOs12 cuboctahedra, corners with eight equivalent ThOs12 cuboctahedra, edges with two equivalent LuOs12 cuboctahedra, edges with four equivalent ThOs12 cuboctahedra, edges with twelve BOs6 pentagonal pyramids, faces with two equivalent LuOs12 cuboctahedra, and faces with six BOs6 pentagonal pyramids. There are eight shorter (3.08 Å) and four longer (3.18 Å) Lu–Os bond lengths. There are three inequivalent Os+1.17- sites. In the first Os+1.17- site, Os+1.17- is bonded in a distorted square co-planar geometry to four equivalent Th4+ and four equivalent B atoms. All Os–B bond lengths are 2.21 Å. In the second Os+1.17- site, Os+1.17- is bonded in a distorted square co-planar geometry to four equivalent Lu3+ and four equivalent B atoms. All Os–B bond lengths are 2.23 Å. In the third Os+1.17- site, Os+1.17- is bonded in a distorted square co-planar geometry to two equivalent Th4+, two equivalent Lu3+, and four B atoms. There are two shorter (2.21 Å) and two longer (2.22 Å) Os–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded to six Os+1.17- atoms to form distorted BOs6 pentagonal pyramids that share corners with six BOs6 pentagonal pyramids, edges with two equivalent LuOs12 cuboctahedra, edges with four equivalent ThOs12 cuboctahedra, edges with three BOs6 pentagonal pyramids, a faceface with one LuOs12 cuboctahedra, faces with two equivalent ThOs12 cuboctahedra, and faces with two equivalent BOs6 pentagonal pyramids. In the second B site, B is bonded to six Os+1.17- atoms to form distorted BOs6 pentagonal pyramids that share corners with six BOs6 pentagonal pyramids, edges with two equivalent ThOs12 cuboctahedra, edges with four equivalent LuOs12 cuboctahedra, edges with three BOs6 pentagonal pyramids, a faceface with one ThOs12 cuboctahedra, faces with two equivalent LuOs12 cuboctahedra, and faces with two equivalent BOs6 pentagonal pyramids.
DOI: 10.17188/1709427
title: Materials Data on TlIn5Se8 by Materials Project

description: TlIn5Se8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tl1+ is bonded in a distorted body-centered cubic geometry to eight Se2- atoms. There are four shorter (3.38 Å) and four longer (3.97 Å) Tl–Se bond lengths. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form distorted InSe4 tetrahedra that share corners with three equivalent InSe6 octahedra, corners with two equivalent InSe4 tetrahedra, and edges with two equivalent InSe6 octahedra. The corner-sharing octahedra tilt angles range from 68–80°. There are a spread of In–Se bond distances ranging from 2.58–2.68 Å. In the second In3+ site, In3+ is bonded to six Se2- atoms to form distorted InSe6 octahedra that share corners with two equivalent InSe6 octahedra, corners with three equivalent InSe4 tetrahedra, and edges with four equivalent InSe6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of In–Se bond distances ranging from 2.73–3.18 Å. In the third In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with four equivalent InSe6 octahedra, edges with two equivalent InSe6 octahedra, and edges with four equivalent InSe4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are four shorter (2.80 Å) and two longer (2.84 Å) In–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Tl1+ and three In3+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Tl1+ and three equivalent In3+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four In3+ atoms.
DOI: 10.17188/1709428
title: Materials Data on PrHoAl4 by Materials Project

description: HoPrAl4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to four equivalent Pr and twelve equivalent Al atoms. All Ho–Pr bond lengths are 3.45 Å. All Ho–Al bond lengths are 3.30 Å. Pr is bonded in a 12-coordinate geometry to four equivalent Ho and twelve equivalent Al atoms. All Pr–Al bond lengths are 3.30 Å. Al is bonded to three equivalent Ho, three equivalent Pr, and six equivalent Al atoms to form a mixture of edge, face, and corner-sharing AlPr3Ho3Al6 cuboctahedra. All Al–Al bond lengths are 2.82 Å.
DOI: 10.17188/1709429
title: Materials Data on K3IrF6 by Materials Project

description: K3IrF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, 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 KF6 octahedra, and faces with four equivalent IrF6 octahedra. All K–F bond lengths are 3.20 Å. In the second K1+ site, K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent IrF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–F bond lengths are 2.49 Å. Ir3+ is bonded to six equivalent F1- atoms to form IrF6 octahedra that share corners with six equivalent KF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ir–F bond lengths are 2.03 Å. F1- is bonded in a distorted linear geometry to five K1+ and one Ir3+ atom.
DOI: 10.17188/1709430
title: Materials Data on MoP2O7 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: 10.17188/1709431
title: Materials Data on NdGePt by Materials Project

description: NdPtGe crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to six equivalent Pt and six equivalent Ge atoms. There are a spread of Nd–Pt bond distances ranging from 3.06–3.34 Å. There are a spread of Nd–Ge bond distances ranging from 3.13–3.38 Å. Pt is bonded in a 10-coordinate geometry to six equivalent Nd, one Pt, and three equivalent Ge atoms. The Pt–Pt bond length is 2.90 Å. There are two shorter (2.55 Å) and one longer (2.92 Å) Pt–Ge bond lengths. Ge is bonded in a 10-coordinate geometry to six equivalent Nd, three equivalent Pt, and one Ge atom. The Ge–Ge bond length is 2.69 Å.
DOI: 10.17188/1709432
title: Materials Data on Cs2TlAgF6 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: 10.17188/1709433
title: Materials Data on BaErFe4O7 by Materials Project

description: BaErFe4O7 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.77 Å) and four longer (3.17 Å) Ba–O bond lengths. Er3+ is bonded to six O2- atoms to form ErO6 octahedra that share corners with twelve equivalent FeO4 tetrahedra. All Er–O bond lengths are 2.27 Å. Fe+2.25+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent ErO6 octahedra and corners with six equivalent FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Fe–O bond distances ranging from 1.96–2.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Er3+, and two equivalent Fe+2.25+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Er3+, and two equivalent Fe+2.25+ atoms. In the third O2- site, O2- is bonded in a tetrahedral geometry to four equivalent Fe+2.25+ atoms.
DOI: 10.17188/1709434
title: Materials Data on CrMoF6 by Materials Project

description: MoCrF6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mo3+ is bonded to six F1- atoms to form MoF6 octahedra that share corners with six equivalent CrF6 octahedra. The corner-sharing octahedra tilt angles range from 22–24°. There are a spread of Mo–F bond distances ranging from 1.97–2.03 Å. Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with six equivalent MoF6 octahedra. The corner-sharing octahedra tilt angles range from 22–24°. There are a spread of Cr–F bond distances ranging from 2.03–2.27 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Mo3+ and one Cr3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Mo3+ and one Cr3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Mo3+ and one Cr3+ atom.
DOI: 10.17188/1709437
title: Materials Data on LiBH4 by Materials Project

description: LiBH4 is Zircon-like structured and crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to eight H+0.50+ atoms. There are a spread of Li–H bond distances ranging from 2.04–2.24 Å. B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is two shorter (1.22 Å) and two longer (1.23 Å) B–H bond length. There are three inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a 1-coordinate geometry to two equivalent Li1+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a 1-coordinate geometry to two equivalent Li1+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one B3- atom.
DOI: 10.17188/1709438
title: Materials Data on Mn3AlN3 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: 10.17188/1709439
title: Materials Data on Th(SiPt)2 by Materials Project

description: Th(PtSi)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight Pt2- atoms. There are four shorter (3.28 Å) and four longer (3.29 Å) Th–Pt bond lengths. There are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 4-coordinate geometry to four equivalent Th4+ and four equivalent Si atoms. All Pt–Si bond lengths are 2.52 Å. In the second Pt2- site, Pt2- is bonded in a 5-coordinate geometry to four equivalent Th4+ and five Si atoms. All Pt–Si bond lengths are 2.44 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four equivalent Pt2- atoms to form a mixture of edge and corner-sharing SiPt4 tetrahedra. In the second Si site, Si is bonded in a 5-coordinate geometry to five Pt2- atoms.
DOI: 10.17188/1709440
title: Materials Data on BaSi(HO2)2 by Materials Project

description: BaH2SiO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to one H1+ and nine O2- atoms. The Ba–H bond length is 2.86 Å. There are a spread of Ba–O bond distances ranging from 2.65–3.23 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 2.66–3.09 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.61–1.72 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.60–1.73 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ and one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one Si4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one Si4+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Si4+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one Si4+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ba2+, one Si4+, and one H1+ atom.
DOI: 10.17188/1709442
title: Materials Data on Li5Cu2Ni3O10 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: 10.17188/1709443
title: Materials Data on Hf3Pb by Materials Project

description: Hf3Pb is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to eight Hf and four equivalent Pb atoms to form distorted HfHf8Pb4 cuboctahedra that share corners with twelve equivalent HfHf8Pb4 cuboctahedra, edges with eight equivalent HfHf8Pb4 cuboctahedra, edges with eight equivalent PbHf12 cuboctahedra, faces with four equivalent PbHf12 cuboctahedra, and faces with ten equivalent HfHf8Pb4 cuboctahedra. There are four shorter (3.09 Å) and four longer (3.23 Å) Hf–Hf bond lengths. All Hf–Pb bond lengths are 3.23 Å. In the second Hf site, Hf is bonded in a square co-planar geometry to eight equivalent Hf and four equivalent Pb atoms. All Hf–Pb bond lengths are 3.09 Å. Pb is bonded to twelve Hf atoms to form PbHf12 cuboctahedra that share corners with four equivalent PbHf12 cuboctahedra, edges with eight equivalent PbHf12 cuboctahedra, edges with sixteen equivalent HfHf8Pb4 cuboctahedra, faces with four equivalent PbHf12 cuboctahedra, and faces with eight equivalent HfHf8Pb4 cuboctahedra.
DOI: 10.17188/1709444
title: Materials Data on Na2LiMn(PO3)5 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: 10.17188/1709445
title: Materials Data on LiFe2O3 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: 10.17188/1709446
title: Materials Data on TmGaPd by Materials Project

description: TmPdGa crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tm is bonded in a 1-coordinate geometry to five equivalent Pd and six equivalent Ga atoms. There are a spread of Tm–Pd bond distances ranging from 2.88–3.07 Å. There are a spread of Tm–Ga bond distances ranging from 3.07–3.21 Å. Pd is bonded in a 9-coordinate geometry to five equivalent Tm and four equivalent Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.60–2.72 Å. Ga is bonded in a 10-coordinate geometry to six equivalent Tm and four equivalent Pd atoms.
DOI: 10.15482/usda.adc/1520749
title: Summarized responses from USDA Agriculture Innovation Strategy 2020 Request for Information Version 2
DOI: 10.17188/1709448
title: Materials Data on BaGaH5 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: 10.17188/1709449
title: Materials Data on Mg6V by Materials Project

description: Mg6V crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a 10-coordinate geometry to eight equivalent Mg and two equivalent V atoms. All Mg–Mg bond lengths are 3.06 Å. Both Mg–V bond lengths are 3.06 Å. V is bonded to twelve equivalent Mg atoms to form corner-sharing VMg12 cuboctahedra.
DOI: 10.17188/1709450
title: Materials Data on Si6Ni3Au by Materials Project

description: Ni3AuSi6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a body-centered cubic geometry to eight Si+1.33- atoms. There are six shorter (2.34 Å) and two longer (2.38 Å) Ni–Si bond lengths. In the second Ni2+ site, Ni2+ is bonded in a distorted body-centered cubic geometry to one Au2+ and seven Si+1.33- atoms. The Ni–Au bond length is 2.56 Å. There are a spread of Ni–Si bond distances ranging from 2.29–2.39 Å. Au2+ is bonded in a 6-coordinate geometry to two equivalent Ni2+ and six equivalent Si+1.33- atoms. All Au–Si bond lengths are 2.71 Å. There are three inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 6-coordinate geometry to three equivalent Ni2+ and three equivalent Au2+ atoms. In the second Si+1.33- site, Si+1.33- is bonded to four Ni2+ atoms to form a mixture of distorted corner and edge-sharing SiNi4 tetrahedra. In the third Si+1.33- site, Si+1.33- is bonded to four Ni2+ atoms to form a mixture of distorted corner and edge-sharing SiNi4 tetrahedra.
DOI: 10.17188/1709451
title: Materials Data on NaFe5O8 by Materials Project

description: NaFe5O8 is Spinel-like structured and crystallizes in the cubic P4_332 space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent FeO4 tetrahedra and edges with six equivalent FeO6 octahedra. All Na–O bond lengths are 2.30 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with nine equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There is three shorter (1.93 Å) and one longer (1.99 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent NaO6 octahedra, and edges with four equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.09 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Na1+ and three Fe3+ atoms. In the second O2- site, O2- is bonded to four Fe3+ atoms to form distorted corner-sharing OFe4 trigonal pyramids.