cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1193869
title: Materials Data on BaMg2V2O8 by Materials Project

description: BaMg2V2O8 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent MgO6 octahedra, corners with four equivalent VO4 tetrahedra, edges with four equivalent VO4 tetrahedra, faces with two equivalent BaO12 cuboctahedra, and faces with four equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ba–O bond distances ranging from 2.78–3.17 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with six equivalent VO4 tetrahedra, edges with two equivalent MgO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.19 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent BaO12 cuboctahedra, corners with six equivalent MgO6 octahedra, and edges with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 45–56°. There is two shorter (1.73 Å) and two longer (1.77 Å) V–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 Ba2+, one Mg2+, and one V5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two equivalent Mg2+, and one V5+ atom.
DOI: 10.17188/1193870
title: Materials Data on Ba2MnWO6 by Materials Project

description: Ba2MnWO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent WO6 octahedra, and faces with four equivalent MnO6 octahedra. All Ba–O bond lengths are 2.95 Å. W6+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All W–O bond lengths are 1.96 Å. Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent WO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–O bond lengths are 2.21 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one W6+, and one Mn2+ atom.
DOI: 10.17188/1193871
title: Materials Data on BaCoO2 by Materials Project

description: BaCoO2 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.31 Å. Co2+ is bonded to four equivalent O2- atoms to form corner-sharing CoO4 tetrahedra. There is two shorter (1.95 Å) and two longer (2.04 Å) Co–O bond length. O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Co2+ atoms.
DOI: 10.17188/1193872
title: Materials Data on Na3Co2SbO6 by Materials Project

description: Na3Co2SbO6 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent CoO6 octahedra, edges with two equivalent SbO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are four shorter (2.38 Å) and two longer (2.49 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent CoO6 octahedra, edges with two equivalent SbO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Na–O bond distances ranging from 2.38–2.43 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent CoO6 octahedra, edges with three equivalent SbO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are two shorter (2.16 Å) and four longer (2.17 Å) Co–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are two shorter (2.03 Å) and four longer (2.04 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+, two equivalent Co2+, and one Sb5+ atom to form a mixture of corner and edge-sharing ONa3Co2Sb octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second O2- site, O2- is bonded to three Na1+, two equivalent Co2+, and one Sb5+ atom to form a mixture of corner and edge-sharing ONa3Co2Sb octahedra. The corner-sharing octahedra tilt angles range from 0–5°.
DOI: 10.17188/1193873
title: Materials Data on Ba5V5O14 by Materials Project

description: Ba5V5O14 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine equivalent O2- atoms. There are three shorter (2.79 Å) and six longer (2.98 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.03 Å. In the third Ba2+ site, Ba2+ is bonded to six equivalent O2- atoms to form distorted BaO6 cuboctahedra that share corners with six equivalent VO4 tetrahedra and faces with two equivalent VO6 octahedra. All Ba–O bond lengths are 2.83 Å. There are three inequivalent V+3.60+ sites. In the first V+3.60+ site, V+3.60+ is bonded to six equivalent O2- atoms to form face-sharing VO6 octahedra. All V–O bond lengths are 2.01 Å. In the second V+3.60+ site, V+3.60+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent BaO6 cuboctahedra and corners with three equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There is one shorter (1.72 Å) and three longer (1.78 Å) V–O bond length. In the third V+3.60+ site, V+3.60+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent VO4 tetrahedra, a faceface with one BaO6 cuboctahedra, and a faceface with one VO6 octahedra. There are three shorter (2.07 Å) and three longer (2.15 Å) V–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two V+3.60+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two V+3.60+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one V+3.60+ atom.
DOI: 10.17188/1193874
title: Materials Data on UCoO4 by Materials Project

description: UCoO4 is Calcite-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with eight equivalent CoO6 octahedra and edges with two equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 45–62°. There are a spread of U–O bond distances ranging from 1.97–2.18 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with eight equivalent UO6 octahedra and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 45–62°. There are two shorter (2.02 Å) and four longer (2.20 Å) Co–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent U6+ and one Co2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one U6+ and two equivalent Co2+ atoms.
DOI: 10.17188/1193875
title: Materials Data on LaMg2 by Materials Project

description: Mg2La is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six equivalent La atoms to form a mixture of edge, face, and corner-sharing MgLa6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. All Mg–La bond lengths are 3.64 Å. La is bonded in a 12-coordinate geometry to twelve equivalent Mg and four equivalent La atoms. All La–La bond lengths are 3.80 Å.
DOI: 10.17188/1193876
title: Materials Data on MnTeMoO6 by Materials Project

description: MnTeMoO6 crystallizes in the orthorhombic P2_12_12 space group. The structure is two-dimensional and consists of one MnTeMoO6 sheet oriented in the (0, 0, 1) direction. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There is two shorter (1.74 Å) and two longer (1.90 Å) Mo–O bond length. Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four equivalent MnO6 octahedra and corners with two equivalent MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Mn–O bond distances ranging from 2.16–2.33 Å. Te4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.88 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mn2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+, one Mn2+, and one Te4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Mo6+ and one Te4+ atom.
DOI: 10.17188/1193878
title: Materials Data on Ba2UNiO6 by Materials Project

description: Ba2NiUO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent UO6 octahedra, and faces with four equivalent NiO6 octahedra. All Ba–O bond lengths are 2.98 Å. U6+ is bonded to six equivalent O2- atoms to form UO6 octahedra that share corners with six equivalent NiO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All U–O bond lengths are 2.09 Å. Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent UO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–O bond lengths are 2.13 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one U6+, and one Ni2+ atom.
DOI: 10.17188/1193879
title: Materials Data on VO2 by Materials Project

description: VO2 is Rutile structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. V4+ is bonded to six equivalent O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There is two shorter (1.91 Å) and four longer (1.99 Å) V–O bond length. O2- is bonded in a distorted trigonal planar geometry to three equivalent V4+ atoms.
DOI: 10.17188/1193917
title: Materials Data on Ba2VO4 by Materials Project

description: Ba2VO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first 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 2.72–3.01 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.05 Å. V4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.81–1.85 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one V4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one V4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one V4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one V4+ atom.
DOI: 10.17188/1193918
title: Materials Data on FeBO3 by Materials Project

description: FeBO3 is Calcite structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Fe3+ is bonded to six equivalent O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Fe–O bond lengths are 2.06 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one B3+ atom.
DOI: 10.17188/1193919
title: Materials Data on Ba2CaWO6 by Materials Project

description: Ba2CaWO6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.28 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. All Ca–O bond lengths are 2.32 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. All W–O bond lengths are 1.96 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Ca2+, and one W6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Ca2+, and one W6+ atom.
DOI: 10.17188/1193920
title: Materials Data on YRh by Materials Project

description: RhY is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Y is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Y–Rh bond lengths are 2.98 Å. Rh is bonded in a body-centered cubic geometry to eight equivalent Y atoms.
DOI: 10.17188/1193921
title: Materials Data on CeNi5 by Materials Project

description: CeNi5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ce is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.81 Å) and twelve longer (3.15 Å) Ce–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Ce and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiCe4Ni8 cuboctahedra. There are four shorter (2.43 Å) and four longer (2.44 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ce and nine Ni atoms. All Ni–Ni bond lengths are 2.81 Å.
DOI: 10.17188/1193922
title: Materials Data on Sr2CaMoO6 by Materials Project

description: Sr2CaMoO6 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.91 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are two shorter (2.26 Å) and four longer (2.28 Å) Ca–O bond lengths. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Mo–O bond distances ranging from 1.90–2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Ca2+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Ca2+, and one Mo6+ atom. In the third O2- site, O2- is bonded to four equivalent Sr2+, one Ca2+, and one Mo6+ atom to form a mixture of distorted corner, edge, and face-sharing OSr4CaMo octahedra. The corner-sharing octahedral tilt angles are 51°.
DOI: 10.17188/1193923
title: Materials Data on BaEr2NiO5 by Materials Project

description: Er2BaNiO5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (2.88 Å) and eight longer (2.96 Å) Ba–O bond lengths. Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.23–2.42 Å. Ni2+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.89 Å) and four longer (2.20 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Er3+, and two equivalent Ni2+ atoms to form distorted corner-sharing OBa2Er2Ni2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Er3+, and one Ni2+ atom.
DOI: 10.17188/1193924
title: Materials Data on Sr2FeO4 by Materials Project

description: Sr2FeO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.77 Å. Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.95 Å) and two longer (1.98 Å) Fe–O bond length. There are two inequivalent O sites. In the first O site, O is bonded to four equivalent Sr and two equivalent Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the second O site, O is bonded to five equivalent Sr and one Fe atom to form distorted OSr5Fe octahedra that share corners with seventeen OSr4Fe2 octahedra, edges with eight equivalent OSr5Fe octahedra, and faces with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°.
DOI: 10.17188/1193925
title: Materials Data on LiCrP2O7 by Materials Project

description: LiCrP2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.08 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.05 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 three equivalent CrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–50°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cr3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Cr3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one P5+ atom.
DOI: 10.17188/1193926
title: Materials Data on LiYb(WO4)2 by Materials Project

description: LiYb(WO4)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.04 Å) Li–O bond lengths. Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.30–2.43 Å. W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.80–2.20 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Yb3+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Yb3+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Yb3+, and one W6+ atom.
DOI: 10.17188/1193927
title: Materials Data on Na3MoNO3 by Materials Project

description: Na3MoNO3 is Stannite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to one N3- and three O2- atoms to form NaNO3 tetrahedra that share corners with four equivalent MoNO3 tetrahedra and corners with eight equivalent NaNO3 tetrahedra. The Na–N bond length is 2.39 Å. There are one shorter (2.37 Å) and two longer (2.39 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to one N3- and three O2- atoms to form NaNO3 tetrahedra that share corners with four equivalent MoNO3 tetrahedra and corners with eight NaNO3 tetrahedra. The Na–N bond length is 2.36 Å. There are a spread of Na–O bond distances ranging from 2.32–2.35 Å. Mo6+ is bonded to one N3- and three O2- atoms to form MoNO3 tetrahedra that share corners with twelve NaNO3 tetrahedra. The Mo–N bond length is 1.75 Å. There is one shorter (1.86 Å) and two longer (1.87 Å) Mo–O bond length. N3- is bonded to three Na1+ and one Mo6+ atom to form NNa3Mo tetrahedra that share corners with twelve ONa3Mo tetrahedra. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and one Mo6+ atom to form distorted ONa3Mo tetrahedra that share corners with four equivalent NNa3Mo tetrahedra and corners with eight ONa3Mo tetrahedra. In the second O2- site, O2- is bonded to three Na1+ and one Mo6+ atom to form distorted ONa3Mo tetrahedra that share corners with four equivalent NNa3Mo tetrahedra and corners with eight equivalent ONa3Mo tetrahedra.