cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1750196
title: Materials Data on K2Fe3(S3O19)2 by Materials Project

description: K2Fe3(S3O14)2(O2)5 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional and consists of four ac1o0v2m molecules and one K2Fe3(S3O14)2 framework. In the K2Fe3(S3O14)2 framework, there are two inequivalent K sites. In the first K site, K is bonded to six equivalent O atoms to form distorted KO6 octahedra that share corners with six equivalent SO4 tetrahedra. All K–O bond lengths are 2.79 Å. In the second K site, K is bonded in a 6-coordinate geometry to six equivalent O atoms. All K–O bond lengths are 2.89 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Fe–O bond distances ranging from 1.98–2.14 Å. S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one KO6 octahedra and corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are six inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three equivalent Fe atoms. In the second O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the third O site, O is bonded in a single-bond geometry to one Fe atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one K and one S atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one K and one S atom.
DOI: 10.17188/1750197
title: Materials Data on Rb2LiLaCl6 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: 10.17188/1750198
title: Materials Data on Nb2FeTc by Materials Project

description: Nb2TcFe crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Nb2TcFe ribbons oriented in the (1, 0, 0) direction. Nb is bonded in a linear geometry to one Tc and one Fe atom. The Nb–Tc bond length is 2.20 Å. The Nb–Fe bond length is 2.10 Å. Tc is bonded in a linear geometry to two equivalent Nb atoms. Fe is bonded in a linear geometry to two equivalent Nb atoms.
DOI: 10.17188/1750199
title: Materials Data on SrEuAlO4 by Materials Project

description: SrEuAlO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm 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 2.43–2.67 Å. Eu3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Eu–O bond distances ranging from 2.42–2.67 Å. Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Al–O bond distances ranging from 1.88–2.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, four equivalent Eu3+, and one Al3+ atom to form distorted OSrEu4Al octahedra that share corners with seventeen OSr2Eu2Al2 octahedra, edges with eight OSrEu4Al octahedra, and faces with four equivalent OSr2Eu2Al2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the second O2- site, O2- is bonded to four equivalent Sr2+, one Eu3+, and one Al3+ atom to form distorted OSr4EuAl octahedra that share corners with seventeen OSr2Eu2Al2 octahedra, edges with eight OSrEu4Al octahedra, and faces with four equivalent OSr2Eu2Al2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Eu3+, and two equivalent Al3+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr2Eu2Al2 octahedra. The corner-sharing octahedra tilt angles range from 5–56°.
DOI: 10.17188/1750200
title: Materials Data on EuVO4 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: 10.17188/1750201
title: Materials Data on CaMnSb2 by Materials Project

description: CaMnSb2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are two shorter (3.32 Å) and six longer (3.33 Å) Ca–Sb bond lengths. Mn2+ is bonded to four equivalent Sb2- atoms to form a mixture of edge and corner-sharing MnSb4 tetrahedra. All Mn–Sb bond lengths are 2.71 Å. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Ca2+ and four equivalent Sb2- atoms. All Sb–Sb bond lengths are 3.11 Å. In the second Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Ca2+ and four equivalent Mn2+ atoms.
DOI: 10.17188/1750202
title: Materials Data on KFeP4(HO3)4 by Materials Project

description: KFeP4(HO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two KFeP4(HO3)4 sheets oriented in the (0, 0, 1) direction. K1+ is bonded to twelve O2- atoms to form distorted KO12 cuboctahedra that share edges with two equivalent KO12 cuboctahedra, edges with six PHO3 tetrahedra, and faces with two equivalent FeO6 octahedra. There are a spread of K–O bond distances ranging from 2.92–3.36 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PHO3 tetrahedra and faces with two equivalent KO12 cuboctahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.04 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one H and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two equivalent FeO6 octahedra and edges with two equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 33–39°. The P–H bond length is 1.40 Å. There is one shorter (1.52 Å) and two longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to one H and three O2- atoms to form distorted PHO3 tetrahedra that share a cornercorner with one FeO6 octahedra and an edgeedge with one KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 33°. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one P5+ atom. In the second H site, H is bonded in a single-bond geometry to one P5+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+, one Fe3+, and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Fe3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one P5+ atom.
DOI: 10.17188/1750204
title: Materials Data on Li8Mn7Fe(BO3)8 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: 10.17188/1750205
title: Materials Data on NbB2W by Materials Project

description: NbWB2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Nb4+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Nb–B bond distances ranging from 2.39–2.54 Å. W2+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are six shorter (2.37 Å) and one longer (2.60 Å) W–B bond lengths. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to three equivalent Nb4+, four equivalent W2+, and two equivalent B3- atoms. Both B–B bond lengths are 1.87 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to four equivalent Nb4+, three equivalent W2+, and two equivalent B3- atoms.
DOI: 10.17188/1750206
title: Materials Data on Sr2AlCu2SbO7 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: 10.17188/1750207
title: Materials Data on Ce3TiSb5 by Materials Project

description: Ce3TiSb5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Ce3+ is bonded in a 9-coordinate geometry to nine Sb+2.60- atoms. There are a spread of Ce–Sb bond distances ranging from 3.15–3.36 Å. Ti4+ is bonded to six equivalent Sb+2.60- atoms to form face-sharing TiSb6 octahedra. All Ti–Sb bond lengths are 2.87 Å. There are two inequivalent Sb+2.60- sites. In the first Sb+2.60- site, Sb+2.60- is bonded to five equivalent Ce3+ and two equivalent Ti4+ atoms to form a mixture of distorted edge, face, and corner-sharing SbCe5Ti2 pentagonal bipyramids. In the second Sb+2.60- site, Sb+2.60- is bonded in a 8-coordinate geometry to six equivalent Ce3+ and two equivalent Sb+2.60- atoms. Both Sb–Sb bond lengths are 3.12 Å.
DOI: 10.17188/1750208
title: Materials Data on Li4MnNb(WO6)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: 10.17188/1750209
title: Materials Data on Ru(C4N3)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: 10.17188/1750210
title: Materials Data on HoGePd by Materials Project

description: HoPdGe crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to six equivalent Pd and six equivalent Ge atoms. There are a spread of Ho–Pd bond distances ranging from 3.05–3.20 Å. There are a spread of Ho–Ge bond distances ranging from 3.06–3.25 Å. Pd is bonded in a 10-coordinate geometry to six equivalent Ho, one Pd, and three equivalent Ge atoms. The Pd–Pd bond length is 2.83 Å. There are two shorter (2.53 Å) and one longer (2.78 Å) Pd–Ge bond lengths. Ge is bonded in a 10-coordinate geometry to six equivalent Ho, three equivalent Pd, and one Ge atom. The Ge–Ge bond length is 2.59 Å.
DOI: 10.17188/1750211
title: Materials Data on InP2H9(NO4)2 by Materials Project

description: InP2HO8(NH4)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional and consists of sixteen ammonium molecules and one InP2HO8 framework. In the InP2HO8 framework, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.13–2.20 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 29–42°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one P5+ atom.
DOI: 10.17188/1750212
title: Materials Data on HfScZn2 by Materials Project

description: ScHfZn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ScHfZn2 ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to two equivalent Zn atoms. Both Sc–Zn bond lengths are 2.88 Å. Hf is bonded in a linear geometry to two equivalent Zn atoms. Both Hf–Zn bond lengths are 2.79 Å. Zn is bonded in a linear geometry to one Sc and one Hf atom.
DOI: 10.17188/1750213
title: Materials Data on Li2TiCoO4 by Materials Project

description: Li2CoTiO4 is Caswellsilverite-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are two shorter (2.08 Å) and four longer (2.14 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent TiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are four shorter (2.20 Å) and two longer (2.26 Å) Li–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There is two shorter (1.98 Å) and four longer (2.01 Å) Ti–O bond length. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are four shorter (2.08 Å) and two longer (2.16 Å) Co–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Ti4+, and two equivalent Co2+ atoms to form a mixture of edge and corner-sharing OLi3TiCo2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Ti4+, and one Co2+ atom to form OLi3Ti2Co octahedra that share corners with six equivalent OLi3Ti2Co octahedra and edges with twelve OLi3TiCo2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1750215
title: Materials Data on Ca4MgB4(CO9)2 by Materials Project

description: Ca4MgB4(CO9)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.57 Å. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six BO4 tetrahedra and edges with two equivalent BO4 tetrahedra. There are two shorter (2.04 Å) and four longer (2.13 Å) Mg–O bond lengths. There are two inequivalent B sites. In the first B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There is two shorter (1.46 Å) and two longer (1.50 Å) B–O bond length. In the second B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with two equivalent BO4 tetrahedra, and an edgeedge with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of B–O bond distances ranging from 1.41–1.58 Å. C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Ca and one C atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Ca and one B atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca and one C atom. In the fourth O site, O is bonded to two equivalent Ca, one Mg, and one B atom to form distorted corner-sharing OCa2MgB tetrahedra. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Ca, one Mg, and two B atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom.
DOI: 10.17188/1750216
title: Materials Data on Pr(Al5Ru)2 by Materials Project

description: Pr(RuAl5)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Pr is bonded in a 10-coordinate geometry to four equivalent Ru and sixteen Al atoms. All Pr–Ru bond lengths are 3.49 Å. There are a spread of Pr–Al bond distances ranging from 3.19–3.67 Å. Ru is bonded in a 10-coordinate geometry to two equivalent Pr and ten Al atoms. There are a spread of Ru–Al bond distances ranging from 2.58–2.77 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a distorted bent 120 degrees geometry to two equivalent Pr and two equivalent Ru atoms. In the second Al site, Al is bonded in a 12-coordinate geometry to one Pr and two equivalent Ru atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Pr and two equivalent Ru atoms. In the fourth Al site, Al is bonded in a 2-coordinate geometry to one Pr and two equivalent Ru atoms. In the fifth Al site, Al is bonded in a distorted linear geometry to two equivalent Pr and two equivalent Ru atoms.
DOI: 10.17188/1750218
title: Materials Data on NaPHO3 by Materials Project

description: NaPHO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share corners with five PO4 tetrahedra and an edgeedge with one NaO5 square pyramid. There are a spread of Na–O bond distances ranging from 2.33–2.63 Å. In the second Na1+ site, Na1+ is bonded in a distorted L-shaped geometry to three H1+ and two O2- atoms. There are a spread of Na–H bond distances ranging from 2.62–2.77 Å. Both Na–O bond lengths are 2.20 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NaO5 square pyramids and corners with two equivalent PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.63 Å) P–O bond length. In the second P4+ site, P4+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO5 square pyramids and corners with two equivalent PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one Na1+ atom. In the second H1+ site, H1+ is bonded in a 2-coordinate geometry to two equivalent Na1+ atoms. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one P4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one P4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one P4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one P4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two P4+ atoms.
DOI: 10.17188/1750219
title: Materials Data on SiH12C8(NO2)8 by Materials Project

description: Si(C2H3(NO2)2)4 crystallizes in the tetragonal P-42_1c space group. The structure is zero-dimensional and consists of eight methyl nitrocarbamate molecules and two silicon molecules.
DOI: 10.17188/1750221
title: Materials Data on Gd4Cu5P7 by Materials Project

description: Gd4Cu5P7 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Gd3+ is bonded to seven P3- atoms to form distorted GdP7 pentagonal bipyramids that share corners with six equivalent GdP7 pentagonal bipyramids, corners with eight CuP4 tetrahedra, edges with three equivalent GdP7 pentagonal bipyramids, edges with four CuP4 tetrahedra, and faces with three equivalent GdP7 pentagonal bipyramids. There are a spread of Gd–P bond distances ranging from 2.84–2.97 Å. There are three inequivalent Cu+1.80+ sites. In the first Cu+1.80+ site, Cu+1.80+ is bonded to four equivalent P3- atoms to form CuP4 tetrahedra that share corners with eight equivalent GdP7 pentagonal bipyramids, corners with four equivalent CuP4 tetrahedra, edges with four equivalent GdP7 pentagonal bipyramids, and edges with four equivalent CuP4 tetrahedra. There are two shorter (2.39 Å) and two longer (2.42 Å) Cu–P bond lengths. In the second Cu+1.80+ site, Cu+1.80+ is bonded to four equivalent P3- atoms to form CuP4 tetrahedra that share corners with eight equivalent GdP7 pentagonal bipyramids, corners with four equivalent CuP4 tetrahedra, edges with four equivalent GdP7 pentagonal bipyramids, and edges with four equivalent CuP4 tetrahedra. All Cu–P bond lengths are 2.40 Å. In the third Cu+1.80+ site, Cu+1.80+ is bonded in a square co-planar geometry to four equivalent P3- atoms. All Cu–P bond lengths are 2.64 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 8-coordinate geometry to four equivalent Gd3+ and four Cu+1.80+ atoms. In the second P3- site, P3- is bonded in a 8-coordinate geometry to four equivalent Gd3+ and four equivalent P3- atoms. All P–P bond lengths are 2.64 Å. In the third P3- site, P3- is bonded in a 8-coordinate geometry to four equivalent Gd3+, two equivalent Cu+1.80+, and two equivalent P3- atoms.
DOI: 10.17188/1750222
title: Materials Data on NaFe(MoO4)2 by Materials Project

description: NaFe(MoO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.77 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–52°. There are a spread of Mo–O bond distances ranging from 1.75–1.83 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent MoO4 tetrahedra. There are two shorter (2.00 Å) and four longer (2.03 Å) Fe–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Mo6+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mo6+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one Mo6+ atom.