cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1709347
title: Materials Data on Ta3MoS8 by Materials Project

description: TaMoS4(TaS2)2 is Molybdenite-derived structured and crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two TaMoS4 sheets oriented in the (1, 0, 0) direction and two TaS2 sheets oriented in the (1, 0, 0) direction. In each TaMoS4 sheet, Ta+4.33+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share edges with two equivalent TaS6 pentagonal pyramids and edges with four equivalent MoS6 pentagonal pyramids. There are four shorter (2.47 Å) and two longer (2.48 Å) Ta–S bond lengths. Mo3+ is bonded to six S2- atoms to form distorted MoS6 pentagonal pyramids that share edges with two equivalent MoS6 pentagonal pyramids and edges with four equivalent TaS6 pentagonal pyramids. There are two shorter (2.44 Å) and four longer (2.45 Å) Mo–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Ta+4.33+ and two equivalent Mo3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ta+4.33+ and one Mo3+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ta+4.33+ and one Mo3+ atom. In each TaS2 sheet, there are two inequivalent Ta+4.33+ sites. In the first Ta+4.33+ site, Ta+4.33+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are four shorter (2.48 Å) and two longer (2.49 Å) Ta–S bond lengths. In the second Ta+4.33+ site, Ta+4.33+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. All Ta–S bond lengths are 2.48 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+4.33+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+4.33+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+4.33+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+4.33+ atoms.
DOI: 10.17188/1709349
title: Materials Data on LiVSiCO7 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: 10.17188/1709351
title: Materials Data on Li2V2(SiO3)3 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: 10.17188/1709352
title: Materials Data on Sn11(CN5)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: 10.17188/1709353
title: Materials Data on Er(GaFe)6 by Materials Project

description: ErFe6Ga6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Er is bonded to twelve Fe and eight Ga atoms to form distorted ErGa8Fe12 hexagonal bipyramids that share corners with eight equivalent ErGa8Fe12 hexagonal bipyramids, faces with twenty-four FeEr2Ga6Fe4 cuboctahedra, and faces with two equivalent ErGa8Fe12 hexagonal bipyramids. There are four shorter (3.26 Å) and eight longer (3.28 Å) Er–Fe bond lengths. There are a spread of Er–Ga bond distances ranging from 2.83–2.97 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Er, four equivalent Fe, and six Ga atoms to form distorted FeEr2Ga6Fe4 cuboctahedra that share corners with fourteen FeEr2Ga6Fe4 cuboctahedra, edges with seven FeEr2Ga6Fe4 cuboctahedra, faces with nine FeEr2Ga6Fe4 cuboctahedra, and faces with four equivalent ErGa8Fe12 hexagonal bipyramids. All Fe–Fe bond lengths are 2.50 Å. There are a spread of Fe–Ga bond distances ranging from 2.56–2.63 Å. In the second Fe site, Fe is bonded to two equivalent Er, four Fe, and six Ga atoms to form distorted FeEr2Ga6Fe4 cuboctahedra that share corners with fourteen FeEr2Ga6Fe4 cuboctahedra, edges with six FeEr2Ga6Fe4 cuboctahedra, faces with ten FeEr2Ga6Fe4 cuboctahedra, and faces with four equivalent ErGa8Fe12 hexagonal bipyramids. Both Fe–Fe bond lengths are 2.51 Å. There are a spread of Fe–Ga bond distances ranging from 2.54–2.60 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to one Er, six Fe, and one Ga atom. The Ga–Er bond length is 2.83 Å. There are four shorter (2.60 Å) and two longer (2.63 Å) Ga–Fe bond lengths. The Ga–Ga bond length is 2.83 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to one Er, six Fe, and one Ga atom. The Ga–Er bond length is 2.83 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to one Er, six Fe, and three Ga atoms. There are one shorter (2.71 Å) and two longer (2.88 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Er, six Fe, and two equivalent Ga atoms. In the fifth Ga site, Ga is bonded in a 1-coordinate geometry to one Er, six Fe, and one Ga atom. Both Ga–Fe bond lengths are 2.63 Å. The Ga–Ga bond length is 2.83 Å.
DOI: 10.17188/1709354
title: Materials Data on Sb3IO4 by Materials Project

description: Sb3O4I crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are six inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- and two I1- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.13 Å. There are one shorter (3.34 Å) and one longer (3.58 Å) Sb–I bond lengths. In the second Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.30 Å. In the third Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- and two I1- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.13 Å. There are one shorter (3.35 Å) and one longer (3.57 Å) Sb–I bond lengths. In the fourth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- and one I1- atom. There are a spread of Sb–O bond distances ranging from 2.01–2.07 Å. The Sb–I bond length is 3.67 Å. In the fifth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- and one I1- atom. There are a spread of Sb–O bond distances ranging from 2.01–2.07 Å. The Sb–I bond length is 3.55 Å. In the sixth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.29 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ and three I1- atoms. There are a spread of O–I bond distances ranging from 3.58–3.87 Å. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ and two I1- atoms. There are one shorter (3.61 Å) and one longer (3.67 Å) O–I bond lengths. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ and two equivalent I1- atoms. There are one shorter (3.91 Å) and one longer (4.01 Å) O–I bond lengths. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ and two equivalent I1- atoms. There are one shorter (3.95 Å) and one longer (4.01 Å) O–I bond lengths. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ and one I1- atom. The O–I bond length is 3.87 Å. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ and three I1- atoms. There are a spread of O–I bond distances ranging from 3.56–3.85 Å. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ and two I1- atoms. There are one shorter (3.59 Å) and one longer (3.66 Å) O–I bond lengths. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ and one I1- atom. The O–I bond length is 3.87 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to three Sb3+ and eight O2- atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to three Sb3+ and eight O2- atoms.
DOI: 10.17188/1709355
title: Materials Data on FeOF 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: 10.17188/1709356
title: Materials Data on FeNiS2 by Materials Project

description: FeNiS2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.20 Å) and one longer (2.21 Å) Fe–S bond lengths. In the second Fe2+ site, Fe2+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are two shorter (2.26 Å) and two longer (2.27 Å) Fe–S bond lengths. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a square co-planar geometry to four S2- atoms. All Ni–S bond lengths are 2.24 Å. In the second Ni2+ site, Ni2+ is bonded in a square co-planar geometry to four S2- atoms. There are two shorter (2.23 Å) and two longer (2.24 Å) Ni–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three Fe2+ and one Ni2+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Fe2+ and three Ni2+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two Fe2+ and two Ni2+ atoms.
DOI: 10.17188/1709357
title: Materials Data on Na2Nb4Se4O19 by Materials Project

description: Na2Nb4Se4O19 crystallizes in the triclinic P-1 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 2.39–2.89 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Nb–O bond distances ranging from 1.83–2.19 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Nb–O bond distances ranging from 1.84–2.19 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.75 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.79 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Nb5+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Nb5+, and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Nb5+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Se4+ atom. In the sixth O2- site, O2- is bonded to three equivalent Na1+ and one Se4+ atom to form a mixture of distorted edge and corner-sharing ONa3Se tetrahedra. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms.
DOI: 10.17188/1709359
title: Materials Data on Cu23PdN8 by Materials Project

description: PdCu23N8 is High-temperature superconductor-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pd is bonded in a linear geometry to two equivalent N atoms. Both Pd–N bond lengths are 2.04 Å. There are fifteen inequivalent Cu sites. In the first Cu site, Cu is bonded in a linear geometry to two N atoms. Both Cu–N bond lengths are 1.90 Å. In the second Cu site, Cu is bonded in a linear geometry to two N atoms. Both Cu–N bond lengths are 1.90 Å. In the third Cu site, Cu is bonded in a linear geometry to two N atoms. Both Cu–N bond lengths are 1.90 Å. In the fourth Cu site, Cu is bonded in a linear geometry to two N atoms. Both Cu–N bond lengths are 1.90 Å. In the fifth Cu site, Cu is bonded in a linear geometry to two N atoms. Both Cu–N bond lengths are 1.90 Å. In the sixth Cu site, Cu is bonded in a linear geometry to two N atoms. Both Cu–N bond lengths are 1.90 Å. In the seventh Cu site, Cu is bonded in a linear geometry to two N atoms. There is one shorter (1.90 Å) and one longer (1.91 Å) Cu–N bond length. In the eighth Cu site, Cu is bonded in a linear geometry to two equivalent N atoms. Both Cu–N bond lengths are 1.93 Å. In the ninth Cu site, Cu is bonded in a linear geometry to two equivalent N atoms. Both Cu–N bond lengths are 1.93 Å. In the tenth Cu site, Cu is bonded in a linear geometry to two equivalent N atoms. Both Cu–N bond lengths are 1.83 Å. In the eleventh Cu site, Cu is bonded in a linear geometry to two N atoms. Both Cu–N bond lengths are 1.90 Å. In the twelfth Cu site, Cu is bonded in a linear geometry to two N atoms. Both Cu–N bond lengths are 1.90 Å. In the thirteenth Cu site, Cu is bonded in a linear geometry to two N atoms. Both Cu–N bond lengths are 1.90 Å. In the fourteenth Cu site, Cu is bonded in a linear geometry to two N atoms. Both Cu–N bond lengths are 1.90 Å. In the fifteenth Cu site, Cu is bonded in a linear geometry to two N atoms. Both Cu–N bond lengths are 1.90 Å. There are three inequivalent N sites. In the first N site, N is bonded to one Pd and five Cu atoms to form corner-sharing NCu5Pd octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second N site, N is bonded to six Cu atoms to form corner-sharing NCu6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third N site, N is bonded to six Cu atoms to form corner-sharing NCu6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1709360
title: Materials Data on Sn3(HO2)2 by Materials Project

description: Sn3(HO2)2 is Indium structured and crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four Sn3(HO2)2 clusters. there are six inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.14–2.47 Å. In the second Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.14–2.49 Å. In the third Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.13–2.44 Å. In the fourth Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.14–2.43 Å. In the fifth Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.15–2.41 Å. In the sixth Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.15–2.39 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Sn2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Sn2+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Sn2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Sn2+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Sn2+ atoms. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Sn2+ atoms. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Sn2+ atoms. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Sn2+ atoms.
DOI: 10.17188/1709361
title: Materials Data on Ni4O by Materials Project

description: Ni4O crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded to twelve equivalent Ni atoms to form NiNi12 cuboctahedra that share corners with twelve equivalent NiNi12 cuboctahedra, faces with six equivalent NiNi12 cuboctahedra, and faces with eight equivalent ONi6 octahedra. All Ni–Ni bond lengths are 2.73 Å. In the second Ni site, Ni is bonded in a linear geometry to four equivalent Ni and two equivalent O atoms. Both Ni–O bond lengths are 1.93 Å. O is bonded to six equivalent Ni atoms to form ONi6 octahedra that share corners with six equivalent ONi6 octahedra and faces with eight equivalent NiNi12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1709362
title: Materials Data on IrSe by Materials Project

description: IrSe is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ir is bonded to four equivalent Se atoms to form corner-sharing IrSe4 tetrahedra. There are three shorter (2.40 Å) and one longer (2.45 Å) Ir–Se bond lengths. Se is bonded to four equivalent Ir atoms to form corner-sharing SeIr4 tetrahedra.
DOI: 10.17188/1709363
title: Materials Data on MgZn2Rh by Materials Project

description: MgRhZn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgRhZn2 ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to two equivalent Zn atoms. Both Mg–Zn bond lengths are 2.84 Å. Rh is bonded in a linear geometry to two equivalent Zn atoms. Both Rh–Zn bond lengths are 2.43 Å. Zn is bonded in a linear geometry to one Mg and one Rh atom.
DOI: 10.17188/1709364
title: Materials Data on Pr12(ReC3)5 by Materials Project

description: Pr12(ReC3)5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to five C+3.47- atoms to form distorted PrC5 square pyramids that share corners with three equivalent PrC5 square pyramids, edges with four equivalent PrC8 hexagonal bipyramids, and an edgeedge with one PrC5 square pyramid. There are a spread of Pr–C bond distances ranging from 2.52–2.73 Å. In the second Pr3+ site, Pr3+ is bonded to eight C+3.47- atoms to form distorted PrC8 hexagonal bipyramids that share corners with four equivalent PrC8 hexagonal bipyramids, edges with two equivalent PrC8 hexagonal bipyramids, and edges with eight equivalent PrC5 square pyramids. There are a spread of Pr–C bond distances ranging from 2.72–2.90 Å. In the third Pr3+ site, Pr3+ is bonded in a rectangular see-saw-like geometry to four C+3.47- atoms. There are two shorter (2.67 Å) and two longer (2.70 Å) Pr–C bond lengths. There are two inequivalent Re+3.20+ sites. In the first Re+3.20+ site, Re+3.20+ is bonded in a distorted trigonal non-coplanar geometry to three C+3.47- atoms. There is one shorter (1.94 Å) and two longer (2.05 Å) Re–C bond length. In the second Re+3.20+ site, Re+3.20+ is bonded in a trigonal planar geometry to three equivalent C+3.47- atoms. All Re–C bond lengths are 1.91 Å. There are four inequivalent C+3.47- sites. In the first C+3.47- site, C+3.47- is bonded to five Pr3+ and one Re+3.20+ atom to form a mixture of distorted corner and edge-sharing CPr5Re octahedra. The corner-sharing octahedra tilt angles range from 7–41°. In the second C+3.47- site, C+3.47- is bonded in a 6-coordinate geometry to four Pr3+, one Re+3.20+, and one C+3.47- atom. The C–C bond length is 1.35 Å. In the third C+3.47- site, C+3.47- is bonded in a 7-coordinate geometry to four Pr3+ and one C+3.47- atom. In the fourth C+3.47- site, C+3.47- is bonded to four Pr3+ and two equivalent Re+3.20+ atoms to form CPr4Re2 octahedra that share corners with four equivalent CPr4Re2 octahedra and edges with four equivalent CPr5Re octahedra. The corner-sharing octahedra tilt angles range from 0–32°.
DOI: 10.17188/1709365
title: Materials Data on TbHfO14 by Materials Project

description: TbO2HfO12 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional and consists of one HfO12 framework and one TbO2 framework. In the HfO12 framework, Hf is bonded in a 12-coordinate geometry to twelve equivalent O atoms. All Hf–O bond lengths are 2.61 Å. O is bonded in a 4-coordinate geometry to one Hf and three equivalent O atoms. There is two shorter (1.58 Å) and one longer (1.98 Å) O–O bond length. In the TbO2 framework, Tb is bonded to four equivalent O atoms to form corner-sharing TbO4 tetrahedra. All Tb–O bond lengths are 2.57 Å. O is bonded in a linear geometry to two equivalent Tb atoms.
DOI: 10.17188/1709366
title: Materials Data on Hg2PO4 by Materials Project

description: Hg2PO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Hg+1.50+ sites. In the first Hg+1.50+ site, Hg+1.50+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.19 Å) and one longer (2.60 Å) Hg–O bond lengths. In the second Hg+1.50+ site, Hg+1.50+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.26–2.49 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Hg+1.50+ 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 3-coordinate geometry to two equivalent Hg+1.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Hg+1.50+ and one P5+ atom.