cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1719476
title: Materials Data on Ga2PbS4 by Materials Project

description: PbGa2S4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.28–2.33 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.33 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 3.11–3.17 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.14 Å) and four longer (3.15 Å) Pb–S bond lengths. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. All Pb–S bond lengths are 3.14 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted bent 120 degrees geometry to two Ga3+ and two Pb2+ atoms. In the second S2- site, S2- is bonded in a distorted bent 120 degrees geometry to two Ga3+ and two Pb2+ atoms. In the third S2- site, S2- is bonded in a distorted L-shaped geometry to two equivalent Ga3+ and two Pb2+ atoms. In the fourth S2- site, S2- is bonded in a distorted L-shaped geometry to two equivalent Ga3+ and two Pb2+ atoms.
DOI: 10.17188/1719478
title: Materials Data on Cd2In3Ag3Te8 by Materials Project

description: Ag3Cd2In3Te8 is Stannite-like structured and crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four Te2- atoms to form AgTe4 tetrahedra that share corners with two equivalent AgTe4 tetrahedra, corners with four CdTe4 tetrahedra, and corners with six InTe4 tetrahedra. There are two shorter (2.82 Å) and two longer (2.83 Å) Ag–Te bond lengths. In the second Ag1+ site, Ag1+ is bonded to four equivalent Te2- atoms to form AgTe4 tetrahedra that share corners with four equivalent AgTe4 tetrahedra and corners with eight InTe4 tetrahedra. All Ag–Te bond lengths are 2.82 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four equivalent Te2- atoms to form CdTe4 tetrahedra that share corners with four equivalent AgTe4 tetrahedra, corners with four equivalent CdTe4 tetrahedra, and corners with four equivalent InTe4 tetrahedra. All Cd–Te bond lengths are 2.87 Å. In the second Cd2+ site, Cd2+ is bonded to four equivalent Te2- atoms to form CdTe4 tetrahedra that share corners with four equivalent AgTe4 tetrahedra, corners with four equivalent CdTe4 tetrahedra, and corners with four equivalent InTe4 tetrahedra. All Cd–Te bond lengths are 2.85 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with two equivalent InTe4 tetrahedra, corners with four CdTe4 tetrahedra, and corners with six AgTe4 tetrahedra. There are two shorter (2.85 Å) and two longer (2.86 Å) In–Te bond lengths. In the second In3+ site, In3+ is bonded to four equivalent Te2- atoms to form InTe4 tetrahedra that share corners with four equivalent InTe4 tetrahedra and corners with eight AgTe4 tetrahedra. All In–Te bond lengths are 2.87 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to one Ag1+, two Cd2+, and one In3+ atom to form corner-sharing TeCd2InAg tetrahedra. In the second Te2- site, Te2- is bonded to two Ag1+ and two In3+ atoms to form corner-sharing TeIn2Ag2 tetrahedra.
DOI: 10.17188/1719479
title: Materials Data on PrVO3 by Materials Project

description: PrVO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pr3+ is bonded to twelve equivalent O2- atoms to form PrO12 cuboctahedra that share corners with twelve equivalent PrO12 cuboctahedra, faces with six equivalent PrO12 cuboctahedra, and faces with eight equivalent VO6 octahedra. All Pr–O bond lengths are 2.78 Å. V3+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra and faces with eight equivalent PrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All V–O bond lengths are 1.97 Å. O2- is bonded in a distorted linear geometry to four equivalent Pr3+ and two equivalent V3+ atoms.
DOI: 10.17188/1719480
title: Materials Data on KNa2NbF6 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: 10.17188/1719481
title: Materials Data on LiFe5O3F5 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: 10.17188/1719482
title: Materials Data on Er6Co2Sn by Materials Project

description: Er6Co2Sn crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 4-coordinate geometry to three Co and one Sn atom. There are one shorter (2.73 Å) and two longer (2.83 Å) Er–Co bond lengths. The Er–Sn bond length is 3.39 Å. In the second Er site, Er is bonded in a distorted rectangular see-saw-like geometry to two Co and two Sn atoms. There are one shorter (2.78 Å) and one longer (3.11 Å) Er–Co bond lengths. There are one shorter (3.06 Å) and one longer (3.33 Å) Er–Sn bond lengths. In the third Er site, Er is bonded in a 5-coordinate geometry to three Co and two Sn atoms. There are two shorter (2.89 Å) and one longer (3.26 Å) Er–Co bond lengths. There are one shorter (3.21 Å) and one longer (3.58 Å) Er–Sn bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to eight Er and one Co atom. The Co–Co bond length is 2.21 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to eight Er and one Co atom. The Co–Co bond length is 2.25 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a cuboctahedral geometry to twelve Er atoms. In the second Sn site, Sn is bonded in a body-centered cubic geometry to eight Er atoms.
DOI: 10.17188/1719483
title: Materials Data on LiMnH4(SO5)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: 10.17188/1719484
title: Materials Data on KNiTeO6 by Materials Project

description: KNiTeO6 crystallizes in the trigonal P312 space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to six equivalent O atoms. All K–O bond lengths are 2.76 Å. Ni is bonded to six equivalent O atoms to form NiO6 octahedra that share edges with three equivalent TeO6 octahedra. All Ni–O bond lengths are 1.88 Å. Te is bonded to six equivalent O atoms to form TeO6 octahedra that share edges with three equivalent NiO6 octahedra. All Te–O bond lengths are 1.96 Å. O is bonded in a 3-coordinate geometry to one K, one Ni, and one Te atom.
DOI: 10.17188/1719485
title: Materials Data on NaCu(IO2)2 by Materials Project

description: NaO4Cu(I)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four cuprum molecules; eight hydriodic acid molecules; and two NaO4 ribbons oriented in the (0, 0, 1) direction. In each NaO4 ribbon, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.57–3.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one O2- atom. The O–O bond length is 1.27 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one O2- atom.
DOI: 10.17188/1719486
title: Materials Data on Li2TiFeO4 by Materials Project

description: Li2FeTiO4 is Caswellsilverite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are two shorter (2.01 Å) and four longer (2.13 Å) Li–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent TiO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with eight equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.89 Å) and four longer (2.12 Å) Ti–O bond lengths. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent FeO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with eight equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.12 Å) and two longer (2.13 Å) Fe–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Li1+, one Ti4+, and one Fe2+ atom to form a mixture of edge and corner-sharing OLi4TiFe octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to two equivalent Li1+, two equivalent Ti4+, and two equivalent Fe2+ atoms to form OLi2Ti2Fe2 octahedra that share corners with six OLi2Ti2Fe2 octahedra and edges with twelve OLi4TiFe octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Li bond lengths are 2.01 Å. In the third O2- site, O2- is bonded to two equivalent Li1+, two equivalent Ti4+, and two equivalent Fe2+ atoms to form OLi2Ti2Fe2 octahedra that share corners with six OLi2Ti2Fe2 octahedra and edges with twelve OLi4TiFe octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to two equivalent Li1+, two equivalent Ti4+, and two equivalent Fe2+ atoms to form OLi2Ti2Fe2 octahedra that share corners with six OLi2Ti2Fe2 octahedra and edges with twelve OLi4TiFe octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Ti bond lengths are 2.12 Å. Both O–Fe bond lengths are 2.12 Å. In the fifth O2- site, O2- is bonded to two equivalent Li1+, two equivalent Ti4+, and two equivalent Fe2+ atoms to form OLi2Ti2Fe2 octahedra that share corners with six OLi2Ti2Fe2 octahedra and edges with twelve OLi4TiFe octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Li bond lengths are 2.01 Å. Both O–Ti bond lengths are 2.12 Å. Both O–Fe bond lengths are 2.12 Å.
DOI: 10.17188/1719487
title: Materials Data on HgNCl3 by Materials Project

description: (HgCl3)2N2 crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one ammonia molecule and one HgCl3 sheet oriented in the (0, 0, 1) direction. In the HgCl3 sheet, Hg2+ is bonded to six Cl1- atoms to form a mixture of corner and edge-sharing HgCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.35 Å) and four longer (2.92 Å) Hg–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a square co-planar geometry to four equivalent Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom.
DOI: 10.17188/1719488
title: Materials Data on Cr2Bi28O47 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: 10.17188/1719489
title: Materials Data on InH12C4Se2Cl3 by Materials Project

description: InC4H12Se2Cl3 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of four InC4H12Se2Cl3 clusters. In3+ is bonded to two Se2- and four Cl1- atoms to form edge-sharing InSe2Cl4 octahedra. There are one shorter (2.84 Å) and one longer (2.87 Å) In–Se bond lengths. There are a spread of In–Cl bond distances ranging from 2.46–2.67 Å. There are four inequivalent C2- sites. In the first C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one Se2- atom. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–Se bond length is 1.96 Å. In the second C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one Se2- atom. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–Se bond length is 1.96 Å. In the third C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one Se2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–Se bond length is 1.96 Å. In the fourth C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one Se2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–Se bond length is 1.96 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one In3+ and two C2- atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to one In3+ and two C2- atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one In3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one In3+ atom. In the third Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent In3+ atoms.
DOI: 10.17188/1719490
title: Materials Data on Na9(WO3)16 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: 10.17188/1719491
title: Materials Data on LiMn2PO6 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: 10.17188/1719492
title: Materials Data on In7GeN6 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: 10.17188/1719493
title: Materials Data on Sr2HoTaO6 by Materials Project

description: Sr2HoTaO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.96 Å. Ho3+ is bonded to six O2- atoms to form HoO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 24–26°. All Ho–O bond lengths are 2.25 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent HoO6 octahedra. The corner-sharing octahedra tilt angles range from 24–26°. There are two shorter (2.01 Å) and four longer (2.02 Å) Ta–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Ho3+, and one Ta5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Ho3+, and one Ta5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Ho3+, and one Ta5+ atom.
DOI: 10.17188/1719494
title: Materials Data on Bi2(SO4)3 by Materials Project

description: Bi2(SO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.82 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.49 Å) and two longer (1.51 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one S6+ atom.
DOI: 10.17188/1719495
title: Materials Data on LiMnGaF6 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: 10.17188/1719496
title: Materials Data on BaLu2CoO5 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: 10.17188/1719498
title: Materials Data on Sm3(Al3Ru)4 by Materials Project

description: Sm3(RuAl3)4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sm is bonded in a 1-coordinate geometry to four equivalent Ru and eleven Al atoms. All Sm–Ru bond lengths are 3.38 Å. There are a spread of Sm–Al bond distances ranging from 2.95–3.22 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a body-centered cubic geometry to eight Al atoms. There are two shorter (2.41 Å) and six longer (2.59 Å) Ru–Al bond lengths. In the second Ru site, Ru is bonded in a 12-coordinate geometry to four equivalent Sm and eight Al atoms. There are a spread of Ru–Al bond distances ranging from 2.56–2.69 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal planar geometry to three equivalent Sm and three equivalent Ru atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Sm and three Ru atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Sm and two equivalent Ru atoms. In the fourth Al site, Al is bonded to three equivalent Sm and two equivalent Ru atoms to form distorted corner-sharing AlSm3Ru2 trigonal bipyramids.
DOI: 10.17188/1719499
title: Materials Data on Li4Co3O3F4 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: 10.17188/1719500
title: Materials Data on KCoH3(CO2)3 by Materials Project

description: KCo(HCOO)3 crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All K–O bond lengths are 2.90 Å. Co2+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Co–O bond lengths are 2.14 Å. C2+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. H1+ is bonded in a single-bond geometry to one C2+ atom. O2- is bonded in a 3-coordinate geometry to one K1+, one Co2+, and one C2+ atom.
DOI: 10.17188/1719501
title: Materials Data on Li2ZnFe(PO4)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: 10.17188/1719502
title: Materials Data on Mg2In by Materials Project

description: Mg2In crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to four equivalent In atoms. There are two shorter (3.10 Å) and two longer (3.14 Å) Mg–In bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to six equivalent In atoms. There are four shorter (3.17 Å) and two longer (3.19 Å) Mg–In bond lengths. In is bonded in a 10-coordinate geometry to ten Mg atoms.
DOI: 10.17188/1719503
title: Materials Data on CuF2 by Materials Project

description: CuF2 crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one CuF2 sheet oriented in the (0, 0, 1) direction. Cu2+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Cu–F bond lengths are 1.87 Å. F1- is bonded in a linear geometry to two equivalent Cu2+ atoms.
DOI: 10.17188/1719504
title: Materials Data on Na4NO by Materials Project

description: Na4NO is Fluorite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na1+ is bonded to two equivalent N2- and two equivalent O2- atoms to form a mixture of edge and corner-sharing NaN2O2 tetrahedra. Both Na–N bond lengths are 2.53 Å. Both Na–O bond lengths are 2.45 Å. N2- is bonded in a body-centered cubic geometry to eight equivalent Na1+ atoms. O2- is bonded in a body-centered cubic geometry to eight equivalent Na1+ atoms.