cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1194352
title: Materials Data on Fe3(PO4)2 by Materials Project

description: Fe3(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 pentagonal pyramids that share corners with two equivalent FeO6 octahedra, corners with four equivalent FeO6 pentagonal pyramids, corners with four equivalent PO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–65°. There are a spread of Fe–O bond distances ranging from 2.07–2.42 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 pentagonal pyramids, corners with two equivalent PO4 tetrahedra, edges with two equivalent FeO6 pentagonal pyramids, and edges with two equivalent PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.13–2.22 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with four equivalent FeO6 pentagonal pyramids, an edgeedge with one FeO6 octahedra, and an edgeedge with one FeO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 53°. There is three shorter (1.55 Å) and one longer (1.59 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Fe2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe2+ and one P5+ atom.
DOI: 10.17188/1194353
title: Materials Data on CaV3O7 by Materials Project

description: CaV3O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.52 Å. There are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.00 Å. In the second V4+ site, V4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one V4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one V4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three V4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three V4+ atoms.
DOI: 10.17188/1194354
title: Materials Data on Al4Co(BO5)2 by Materials Project

description: CoAl4(BO5)2 is beta indium sulfide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent AlO6 octahedra, corners with two equivalent BO4 tetrahedra, edges with four AlO6 octahedra, and edges with two equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–72°. There are a spread of Co–O bond distances ranging from 2.02–2.14 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with six AlO6 octahedra, corners with three equivalent BO4 tetrahedra, an edgeedge with one CoO6 octahedra, an edgeedge with one AlO6 octahedra, and an edgeedge with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–72°. There are a spread of Al–O bond distances ranging from 1.82–2.06 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO6 octahedra, corners with two equivalent BO4 tetrahedra, an edgeedge with one CoO6 octahedra, edges with two AlO6 octahedra, and an edgeedge with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of Al–O bond distances ranging from 1.82–2.06 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with five AlO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of B–O bond distances ranging from 1.45–1.54 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Co2+, two Al3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Co2+, two equivalent Al3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Co2+, two Al3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Al3+ and one B3+ atom.
DOI: 10.17188/1194355
title: Materials Data on NaMn(SiO3)2 by Materials Project

description: NaMnSi2O6 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.86 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.23 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent MnO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–60°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Mn3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two equivalent Mn3+, and one Si4+ atom.
DOI: 10.17188/1194356
title: Materials Data on BaMg2 by Materials Project

description: Mg2Ba is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to twelve Mg atoms. There are a spread of Ba–Mg bond distances ranging from 3.85–3.92 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Ba and six equivalent Mg atoms to form a mixture of face, edge, and corner-sharing MgBa6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.34 Å. In the second Mg site, Mg is bonded to six equivalent Ba and six Mg atoms to form a mixture of face, edge, and corner-sharing MgBa6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.28 Å.
DOI: 10.17188/1194357
title: Materials Data on LaVO3 by Materials Project

description: LaVO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.79 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are four shorter (2.02 Å) and two longer (2.11 Å) V–O bond lengths. In the second V3+ site, V3+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 27–28°. There are a spread of V–O bond distances ranging from 2.02–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent V3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent V3+ atoms. In the third O2- site, O2- is bonded to two equivalent La3+ and two V3+ atoms to form distorted corner-sharing OLa2V2 tetrahedra.
DOI: 10.17188/1194358
title: Materials Data on MnSi2O5 by Materials Project

description: MnSi2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mn2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Mn–O bond distances ranging from 2.10–2.47 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–50°. There is two shorter (1.63 Å) and two longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with two equivalent SiO6 octahedra and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Si–O bond distances ranging from 1.75–1.85 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mn2+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+ and two equivalent Si4+ atoms.
DOI: 10.17188/1194359
title: Materials Data on KAl(MoO4)2 by Materials Project

description: KAl(MoO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share edges with six equivalent KO12 cuboctahedra, edges with six equivalent MoO4 tetrahedra, and faces with two equivalent AlO6 octahedra. There are six shorter (2.96 Å) and six longer (3.26 Å) K–O bond lengths. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent AlO6 octahedra and edges with three equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. There is one shorter (1.75 Å) and three longer (1.81 Å) Mo–O bond length. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent MoO4 tetrahedra and faces with two equivalent KO12 cuboctahedra. All Al–O bond lengths are 1.90 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo6+, and one Al3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent K1+ and one Mo6+ atom.
DOI: 10.17188/1194360
title: Materials Data on PrCrO3 by Materials Project

description: PrCrO3 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 CrO6 octahedra. All Pr–O bond lengths are 2.76 Å. Cr3+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent CrO6 octahedra and faces with eight equivalent PrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cr–O bond lengths are 1.95 Å. O2- is bonded in a distorted linear geometry to four equivalent Pr3+ and two equivalent Cr3+ atoms.
DOI: 10.17188/1194361
title: Materials Data on PrMn7O12 by Materials Project

description: PrMn7O12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Pr3+ is bonded to twelve O2- atoms to form PrO12 cuboctahedra that share faces with eight MnO6 octahedra. There are two shorter (2.67 Å) and ten longer (2.68 Å) Pr–O bond lengths. There are five inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two equivalent PrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 41°. There are two shorter (2.01 Å) and four longer (2.03 Å) Mn–O bond lengths. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two equivalent PrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 41°. There are four shorter (2.02 Å) and two longer (2.04 Å) Mn–O bond lengths. In the third Mn3+ site, Mn3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (1.98 Å) Mn–O bond length. In the fourth Mn3+ site, Mn3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Mn–O bond lengths are 1.97 Å. In the fifth Mn3+ site, Mn3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Mn–O bond lengths are 1.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Pr3+ and three Mn3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Pr3+ and three Mn3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Pr3+ and three Mn3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Pr3+ and three Mn3+ atoms.
DOI: 10.17188/1194362
title: Materials Data on YbMnO3 by Materials Project

description: YbMnO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.30–2.56 Å. In the second Yb3+ site, Yb3+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share corners with three equivalent MnO5 trigonal bipyramids and edges with three equivalent MnO5 trigonal bipyramids. There are a spread of Yb–O bond distances ranging from 2.30–2.39 Å. Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one YbO7 pentagonal bipyramid, corners with six equivalent MnO5 trigonal bipyramids, and an edgeedge with one YbO7 pentagonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.84–2.04 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Yb3+ and three equivalent Mn3+ atoms to form distorted OYbMn3 trigonal pyramids that share corners with six equivalent OYb3Mn tetrahedra, corners with six OYbMn3 trigonal pyramids, and edges with three equivalent OYb3Mn tetrahedra. In the second O2- site, O2- is bonded to one Yb3+ and three equivalent Mn3+ atoms to form OYbMn3 trigonal pyramids that share corners with six equivalent OYb3Mn tetrahedra, corners with six equivalent OYbMn3 trigonal pyramids, and edges with three equivalent OYb3Mn tetrahedra. In the third O2- site, O2- is bonded to three Yb3+ and one Mn3+ atom to form distorted OYb3Mn tetrahedra that share corners with ten OYb3Mn tetrahedra, corners with four equivalent OYbMn3 trigonal pyramids, edges with three equivalent OYb3Mn tetrahedra, and an edgeedge with one OYbMn3 trigonal pyramid. In the fourth O2- site, O2- is bonded to three Yb3+ and one Mn3+ atom to form distorted OYb3Mn tetrahedra that share corners with ten OYb3Mn tetrahedra, corners with two equivalent OYbMn3 trigonal pyramids, edges with three equivalent OYb3Mn tetrahedra, and edges with two equivalent OYbMn3 trigonal pyramids.
DOI: 10.17188/1194363
title: Materials Data on LaCrO3 by Materials Project

description: LaCrO3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. La3+ is bonded in a 3-coordinate geometry to nine equivalent O2- atoms. There are three shorter (2.39 Å) and six longer (2.80 Å) La–O bond lengths. Cr3+ is bonded to six equivalent O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 24°. All Cr–O bond lengths are 2.02 Å. O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent Cr3+ atoms.
DOI: 10.17188/1194364
title: Materials Data on SmMn2O5 by Materials Project

description: SmMn2O5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.38–2.54 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four equivalent MnO6 octahedra and an edgeedge with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Mn–O bond distances ranging from 1.94–2.07 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO5 square pyramids and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sm3+ and two Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sm3+ and two equivalent Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sm3+ and two equivalent Mn+3.50+ atoms.
DOI: 10.17188/1194365
title: Materials Data on NaFeO2 by Materials Project

description: NaFeO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Na–O bond lengths are 2.39 Å. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Fe–O bond lengths are 2.08 Å. O2- is bonded to three equivalent Na1+ and three equivalent Fe3+ atoms to form a mixture of edge and corner-sharing ONa3Fe3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1194366
title: Materials Data on TaAs by Materials Project

description: TaAs is alpha Niobium phosphide structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Ta3+ is bonded to six equivalent As3- atoms to form a mixture of distorted face, edge, and corner-sharing TaAs6 pentagonal pyramids. There are two shorter (2.62 Å) and four longer (2.64 Å) Ta–As bond lengths. As3- is bonded to six equivalent Ta3+ atoms to form a mixture of distorted face, edge, and corner-sharing AsTa6 pentagonal pyramids.
DOI: 10.17188/1194367
title: Materials Data on LuCrO4 by Materials Project

description: LuCrO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.26 Å) and four longer (2.40 Å) Lu–O bond lengths. Cr5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Cr–O bond lengths are 1.72 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Lu3+ and one Cr5+ atom.
DOI: 10.17188/1194368
title: Materials Data on Cr2(SO4)3 by Materials Project

description: Cr2(SO4)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (1.99 Å) and three longer (2.03 Å) Cr–O bond lengths. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.00 Å) and three longer (2.01 Å) Cr–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 28–43°. There is three shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr3+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr3+ and one S6+ atom.
DOI: 10.17188/1194369
title: Materials Data on KFe(MoO4)2 by Materials Project

description: KFe(MoO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share edges with six equivalent KO12 cuboctahedra, edges with six equivalent MoO4 tetrahedra, and faces with two equivalent FeO6 octahedra. There are six shorter (2.98 Å) and six longer (3.34 Å) K–O bond lengths. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent FeO6 octahedra and edges with three equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. There is one shorter (1.75 Å) and three longer (1.81 Å) Mo–O bond length. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent MoO4 tetrahedra and faces with two equivalent KO12 cuboctahedra. All Fe–O bond lengths are 2.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent K1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo6+, and one Fe3+ atom.
DOI: 10.17188/1194370
title: Materials Data on HgMoO4 by Materials Project

description: HgMoO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.29 Å. Hg2+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.07–2.92 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two equivalent Hg2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mo6+ and one Hg2+ atom.