cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1720481
title: Materials Data on K3AsI6 by Materials Project

description: (K)2KAsI6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight potassium molecules and one KAsI6 framework. In the KAsI6 framework, K1+ is bonded to six equivalent I1- atoms to form KI6 octahedra that share corners with six equivalent AsI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–I bond lengths are 3.35 Å. As3+ is bonded to six equivalent I1- atoms to form AsI6 octahedra that share corners with six equivalent KI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All As–I bond lengths are 2.87 Å. I1- is bonded in a linear geometry to one K1+ and one As3+ atom.
DOI: 10.17188/1720482
title: Materials Data on Os(OF)2 by Materials Project

description: Os(OF)2 is Iron carbide-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Os(OF)2 clusters. Os6+ is bonded in a tetrahedral geometry to two O2- and two F1- atoms. Both Os–O bond lengths are 1.70 Å. Both Os–F bond lengths are 1.90 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Os6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Os6+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Os6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Os6+ atom.
DOI: 10.17188/1720483
title: Materials Data on Ti3Al5 by Materials Project

description: Al5Ti3 is beta Cu3Ti-like structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to two equivalent Ti and ten Al atoms to form distorted TiTi2Al10 cuboctahedra that share corners with twelve equivalent TiTi2Al10 cuboctahedra, edges with four equivalent TiTi4Al8 cuboctahedra, edges with twenty AlTi8Al4 cuboctahedra, faces with eight TiTi2Al10 cuboctahedra, and faces with ten AlTi8Al4 cuboctahedra. Both Ti–Ti bond lengths are 2.91 Å. There are a spread of Ti–Al bond distances ranging from 2.73–2.95 Å. In the second Ti site, Ti is bonded to four equivalent Ti and eight Al atoms to form TiTi4Al8 cuboctahedra that share corners with four equivalent TiTi4Al8 cuboctahedra, corners with eight equivalent AlTi4Al8 cuboctahedra, edges with eight equivalent TiTi2Al10 cuboctahedra, edges with sixteen AlTi4Al8 cuboctahedra, faces with eight TiTi2Al10 cuboctahedra, and faces with ten AlTi8Al4 cuboctahedra. There are four shorter (2.81 Å) and four longer (2.82 Å) Ti–Al bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded to eight Ti and four equivalent Al atoms to form AlTi8Al4 cuboctahedra that share corners with twelve AlTi8Al4 cuboctahedra, edges with eight equivalent TiTi2Al10 cuboctahedra, edges with sixteen AlTi4Al8 cuboctahedra, faces with eight TiTi2Al10 cuboctahedra, and faces with ten AlTi8Al4 cuboctahedra. All Al–Al bond lengths are 2.78 Å. In the second Al site, Al is bonded to four equivalent Ti and eight Al atoms to form AlTi4Al8 cuboctahedra that share corners with twelve AlTi8Al4 cuboctahedra, edges with eight equivalent AlTi6Al6 cuboctahedra, edges with sixteen TiTi2Al10 cuboctahedra, faces with four equivalent TiTi2Al10 cuboctahedra, and faces with fourteen AlTi8Al4 cuboctahedra. There are four shorter (2.81 Å) and four longer (2.87 Å) Al–Al bond lengths. In the third Al site, Al is bonded to four equivalent Ti and eight Al atoms to form AlTi4Al8 cuboctahedra that share corners with four equivalent AlTi4Al8 cuboctahedra, corners with eight equivalent TiTi4Al8 cuboctahedra, edges with eight equivalent TiTi2Al10 cuboctahedra, edges with sixteen AlTi8Al4 cuboctahedra, faces with six TiTi2Al10 cuboctahedra, and faces with twelve AlTi4Al8 cuboctahedra. All Al–Al bond lengths are 2.90 Å. In the fourth Al site, Al is bonded to six Ti and six Al atoms to form AlTi6Al6 cuboctahedra that share corners with twelve equivalent AlTi6Al6 cuboctahedra, edges with twelve TiTi2Al10 cuboctahedra, edges with twelve AlTi8Al4 cuboctahedra, faces with six TiTi2Al10 cuboctahedra, and faces with twelve AlTi8Al4 cuboctahedra.
DOI: 10.17188/1720484
title: Materials Data on Li6Ni2N3 by Materials Project

description: Li6Ni2N3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of Li–N bond distances ranging from 2.01–2.10 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three N3- atoms. There are a spread of Li–N bond distances ranging from 2.05–2.46 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are two shorter (2.13 Å) and one longer (2.33 Å) Li–N bond lengths. In the fourth Li1+ site, Li1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Li–N bond lengths are 1.76 Å. Ni+1.50+ is bonded in a linear geometry to two equivalent N3- atoms. Both Ni–N bond lengths are 1.76 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to seven Li1+ atoms to form distorted NLi7 pentagonal bipyramids that share corners with four NLi7 pentagonal bipyramids and edges with four equivalent NLi5Ni2 pentagonal bipyramids. In the second N3- site, N3- is bonded to five Li1+ and two equivalent Ni+1.50+ atoms to form a mixture of distorted corner and edge-sharing NLi5Ni2 pentagonal bipyramids.
DOI: 10.17188/1720485
title: Materials Data on Na2DyMoPO8 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: 10.17188/1720486
title: Materials Data on Ca2ZnGa by Materials Project

description: Ca2ZnGa is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to four equivalent Zn and four equivalent Ga atoms. All Ca–Zn bond lengths are 3.18 Å. All Ca–Ga bond lengths are 3.18 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Ca atoms. Ga is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.
DOI: 10.17188/1720487
title: Materials Data on Ba3TmRu2O9 by Materials Project

description: Ba3TmRu2O9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent TmO6 octahedra, and faces with four equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.92–3.08 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent TmO6 octahedra, and faces with six equivalent RuO6 octahedra. All Ba–O bond lengths are 2.97 Å. Tm3+ is bonded to six equivalent O2- atoms to form TmO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Tm–O bond lengths are 2.20 Å. Ru+4.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent TmO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (1.97 Å) and three longer (2.04 Å) Ru–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ru+4.50+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Tm3+, and one Ru+4.50+ atom.
DOI: 10.17188/1720488
title: Materials Data on Tl5Te2Br by Materials Project

description: Tl5Te2Br crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to four equivalent Te2- and two equivalent Br1- atoms to form corner-sharing TlTe4Br2 octahedra. The corner-sharing octahedra tilt angles range from 0–41°. All Tl–Te bond lengths are 3.48 Å. Both Tl–Br bond lengths are 3.33 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to three equivalent Te2- and two equivalent Br1- atoms. There are one shorter (3.26 Å) and two longer (3.44 Å) Tl–Te bond lengths. Both Tl–Br bond lengths are 3.76 Å. Te2- is bonded in a 8-coordinate geometry to eight Tl1+ atoms. Br1- is bonded in a 10-coordinate geometry to ten Tl1+ atoms.
DOI: 10.17188/1720489
title: Materials Data on Zn4(MoO4)3 by Materials Project

description: Zn4(MoO4)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mo+5.33+ sites. In the first Mo+5.33+ site, Mo+5.33+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with eight ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 25–63°. There is three shorter (1.79 Å) and one longer (1.83 Å) Mo–O bond length. In the second Mo+5.33+ site, Mo+5.33+ is bonded to four O2- atoms to form distorted MoO4 tetrahedra that share corners with five ZnO6 octahedra and corners with three equivalent ZnO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 33–55°. There are a spread of Mo–O bond distances ranging from 1.84–1.92 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 pentagonal pyramids that share corners with two equivalent ZnO6 octahedra, corners with six equivalent MoO4 tetrahedra, and edges with two equivalent ZnO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 64°. There are a spread of Zn–O bond distances ranging from 2.14–2.19 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one ZnO6 octahedra, a cornercorner with one ZnO6 pentagonal pyramid, corners with six MoO4 tetrahedra, and edges with two equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Zn–O bond distances ranging from 2.01–2.32 Å. In the third Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MoO4 tetrahedra and faces with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.14 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Mo+5.33+ and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mo+5.33+ and two equivalent Zn2+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Mo+5.33+ and two Zn2+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo+5.33+ and two equivalent Zn2+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo+5.33+ and two equivalent Zn2+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo+5.33+ and two equivalent Zn2+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo+5.33+ and two equivalent Zn2+ atoms.
DOI: 10.17188/1720490
title: Materials Data on V3CoSb2(PO4)6 by Materials Project

description: V3CoSb2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.91 Å) and three longer (2.06 Å) V–O bond length. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.98 Å) and three longer (2.07 Å) V–O bond lengths. In the third V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.96 Å) and three longer (2.09 Å) V–O bond lengths. Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.96 Å) and three longer (2.25 Å) Co–O bond lengths. There are two inequivalent Sb+0.50+ sites. In the first Sb+0.50+ site, Sb+0.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.19 Å) and three longer (2.51 Å) Sb–O bond lengths. In the second Sb+0.50+ site, Sb+0.50+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.30 Å) and three longer (2.46 Å) Sb–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 27–44°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 26–49°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Sb+0.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Co2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Sb+0.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Co2+, one Sb+0.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Sb+0.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom.
DOI: 10.17188/1720491
title: Materials Data on AlWN3 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: 10.17188/1720492
title: Materials Data on Ag4Mo2Se3O16 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: 10.17188/1720493
title: Materials Data on V3FeS6 by Materials Project

description: V3FeS6 is Corundum-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six equivalent S2- atoms to form VS6 octahedra that share corners with three equivalent FeS6 octahedra, edges with six VS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are three shorter (2.35 Å) and three longer (2.38 Å) V–S bond lengths. In the second V3+ site, V3+ is bonded to six equivalent S2- atoms to form VS6 octahedra that share corners with six equivalent FeS6 octahedra and edges with six equivalent VS6 octahedra. The corner-sharing octahedral tilt angles are 47°. All V–S bond lengths are 2.36 Å. Fe3+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with twelve VS6 octahedra and faces with two equivalent VS6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. All Fe–S bond lengths are 2.28 Å. S2- is bonded in a rectangular see-saw-like geometry to three V3+ and one Fe3+ atom.
DOI: 10.17188/1720494
title: Materials Data on Y5(NiTe)2 by Materials Project

description: Y5(NiTe)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 7-coordinate geometry to three Ni and four equivalent Te atoms. There are two shorter (2.86 Å) and one longer (2.91 Å) Y–Ni bond lengths. There are two shorter (3.34 Å) and two longer (3.37 Å) Y–Te bond lengths. In the second Y site, Y is bonded in a 6-coordinate geometry to three Ni and three equivalent Te atoms. There are two shorter (2.85 Å) and one longer (2.97 Å) Y–Ni bond lengths. There are one shorter (3.15 Å) and two longer (3.24 Å) Y–Te bond lengths. In the third Y site, Y is bonded in a square co-planar geometry to two Ni and two equivalent Te atoms. There are one shorter (2.91 Å) and one longer (3.17 Å) Y–Ni bond lengths. Both Y–Te bond lengths are 3.17 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to seven Y and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.50 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to seven Y and two equivalent Ni atoms. Te is bonded in a 8-coordinate geometry to eight Y atoms.
DOI: 10.17188/1720495
title: Materials Data on Sr3(CrN2)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: 10.17188/1720496
title: Materials Data on SmYRh2 by Materials Project

description: SmYRh2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sm is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Sm–Rh bond lengths are 3.01 Å. Y is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Y–Rh bond lengths are 3.01 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Sm and four equivalent Y atoms.
DOI: 10.17188/1720497
title: Materials Data on MnBeCo2 by Materials Project

description: BeMnCo2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two BeMnCo2 ribbons oriented in the (1, 0, 0) direction. Be is bonded in a linear geometry to two equivalent Co atoms. Both Be–Co bond lengths are 2.13 Å. Mn is bonded in a linear geometry to two equivalent Co atoms. Both Mn–Co bond lengths are 2.42 Å. Co is bonded in a linear geometry to one Be and one Mn atom.
DOI: 10.17188/1720498
title: Materials Data on CePr4O10 by Materials Project

description: Pr4CeO10 is Fluorite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pr4+ sites. In the first Pr4+ site, Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.44 Å) and four longer (2.51 Å) Pr–O bond lengths. In the second Pr4+ site, Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Pr–O bond lengths are 2.48 Å. Ce4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ce–O bond lengths are 2.38 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pr4+ atoms to form a mixture of corner and edge-sharing OPr4 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Pr4+ and two equivalent Ce4+ atoms to form a mixture of corner and edge-sharing OCe2Pr2 tetrahedra. In the third O2- site, O2- is bonded to four equivalent Pr4+ atoms to form a mixture of corner and edge-sharing OPr4 tetrahedra.
DOI: 10.17188/1720501
title: Materials Data on Li2Zn(Cl2O)2 by Materials Project

description: Li2Zn(OCl2)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 3-coordinate geometry to two O and four Cl atoms. There is one shorter (1.94 Å) and one longer (1.96 Å) Li–O bond length. There are a spread of Li–Cl bond distances ranging from 2.42–2.85 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to two O and two Cl atoms. There is one shorter (1.94 Å) and one longer (1.97 Å) Li–O bond length. There are one shorter (2.55 Å) and one longer (2.68 Å) Li–Cl bond lengths. Zn is bonded in a tetrahedral geometry to four Cl atoms. There are a spread of Zn–Cl bond distances ranging from 2.25–2.33 Å. There are two inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Li atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Li and one Cl atom. The O–Cl bond length is 2.41 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a 3-coordinate geometry to one Li, one Zn, and one O atom. In the second Cl site, Cl is bonded in a 3-coordinate geometry to two Li and one Zn atom. In the third Cl site, Cl is bonded in a distorted single-bond geometry to one Li and one Zn atom. In the fourth Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to two Li and one Zn atom.
DOI: 10.17188/1720502
title: Materials Data on FeBiO3 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: 10.17188/1720503
title: Materials Data on Na(Mo2O7)2 by Materials Project

description: Na(MoO3)4O2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one Na(MoO3)4 framework. In the Na(MoO3)4 framework, Na is bonded in a distorted square co-planar geometry to four O atoms. All Na–O bond lengths are 2.42 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share corners with five equivalent MoO5 trigonal bipyramids and an edgeedge with one MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.73–2.30 Å. In the second Mo site, Mo is bonded to five O atoms to form distorted corner-sharing MoO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 13–69°. There are a spread of Mo–O bond distances ranging from 1.72–1.97 Å. There are six inequivalent O sites. In the first O site, O is bonded in a linear geometry to two Mo atoms. In the second O site, O is bonded in a linear geometry to two Mo atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to two Mo atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to three Mo atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Na and one Mo atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Na and one Mo atom.