cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1753510
title: Materials Data on La4BrCl3O4 by Materials Project

description: La4O4BrCl3 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to four equivalent O2-, one Br1-, and four equivalent Cl1- atoms. All La–O bond lengths are 2.39 Å. The La–Br bond length is 3.32 Å. All La–Cl bond lengths are 3.24 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to four equivalent O2- and five Cl1- atoms. All La–O bond lengths are 2.40 Å. There are four shorter (3.23 Å) and one longer (3.29 Å) La–Cl bond lengths. In the third La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent O2-, four equivalent Br1-, and one Cl1- atom. All La–O bond lengths are 2.39 Å. All La–Br bond lengths are 3.28 Å. The La–Cl bond length is 3.41 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to four equivalent O2- and five Cl1- atoms. All La–O bond lengths are 2.39 Å. There are four shorter (3.24 Å) and one longer (3.31 Å) La–Cl bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ and two equivalent Cl1- atoms to form a mixture of face, edge, and corner-sharing OLa4Cl2 tetrahedra. Both O–Cl bond lengths are 3.33 Å. In the second O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. Br1- is bonded in a 5-coordinate geometry to five La3+ and four equivalent Cl1- atoms. All Br–Cl bond lengths are 3.49 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five La3+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five La3+, four equivalent O2-, and four equivalent Br1- atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five La3+ atoms.
DOI: 10.17188/1753511
title: Materials Data on Li3V3P8O29 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: 10.17188/1753512
title: Materials Data on Na5LiN2 by Materials Project

description: Na5LiN2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are a spread of Na–N bond distances ranging from 2.57–2.63 Å. In the second Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are a spread of Na–N bond distances ranging from 2.56–2.62 Å. In the third Na1+ site, Na1+ is bonded in a linear geometry to two equivalent N3- atoms. There are one shorter (2.19 Å) and one longer (2.20 Å) Na–N bond lengths. In the fourth Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are a spread of Na–N bond distances ranging from 2.56–2.62 Å. In the fifth Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are two shorter (2.56 Å) and one longer (2.63 Å) Na–N bond lengths. Li1+ is bonded in a linear geometry to two equivalent N3- atoms. There are one shorter (2.19 Å) and one longer (2.20 Å) Li–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six Na1+ and two equivalent Li1+ atoms to form a mixture of distorted corner and edge-sharing NNa6Li2 hexagonal bipyramids. In the second N3- site, N3- is bonded to eight Na1+ atoms to form distorted NNa8 hexagonal bipyramids that share corners with two equivalent NNa8 hexagonal bipyramids and edges with six NNa6Li2 hexagonal bipyramids.
DOI: 10.17188/1753513
title: Materials Data on Tm2Ga3Fe14 by Materials Project

description: Tm2Fe14Ga3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are a spread of Tm–Fe bond distances ranging from 2.85–3.26 Å. In the second Tm site, Tm is bonded in a 8-coordinate geometry to fourteen Fe and six equivalent Ga atoms. There are a spread of Tm–Fe bond distances ranging from 2.98–3.16 Å. All Tm–Ga bond lengths are 3.21 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Tm, ten Fe, and three equivalent Ga atoms. There are a spread of Fe–Fe bond distances ranging from 2.29–2.90 Å. All Fe–Ga bond lengths are 2.62 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two Tm, seven Fe, and two equivalent Ga atoms. There are three shorter (2.51 Å) and two longer (2.52 Å) Fe–Fe bond lengths. Both Fe–Ga bond lengths are 2.51 Å. In the third Fe site, Fe is bonded to three Tm, seven Fe, and two equivalent Ga atoms to form distorted FeTm3Ga2Fe7 cuboctahedra that share corners with five equivalent GaTm2Fe10 cuboctahedra, corners with ten equivalent FeTm3Ga2Fe7 cuboctahedra, edges with three equivalent GaTm2Fe10 cuboctahedra, edges with five equivalent FeTm3Ga2Fe7 cuboctahedra, faces with two equivalent GaTm2Fe10 cuboctahedra, and faces with eight equivalent FeTm3Ga2Fe7 cuboctahedra. Both Fe–Fe bond lengths are 2.44 Å. Both Fe–Ga bond lengths are 2.47 Å. Ga is bonded to two equivalent Tm and ten Fe atoms to form GaTm2Fe10 cuboctahedra that share corners with four equivalent GaTm2Fe10 cuboctahedra, corners with ten equivalent FeTm3Ga2Fe7 cuboctahedra, edges with six equivalent FeTm3Ga2Fe7 cuboctahedra, faces with four equivalent FeTm3Ga2Fe7 cuboctahedra, and faces with six equivalent GaTm2Fe10 cuboctahedra.
DOI: 10.17188/1753514
title: Materials Data on Cs2HgPdCl6 by Materials Project

description: Cs2PdHgCl6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent PdCl6 octahedra, and faces with four equivalent HgCl6 octahedra. There are four shorter (3.84 Å) and eight longer (3.89 Å) Cs–Cl bond lengths. Pd2+ is bonded to six Cl1- atoms to form distorted PdCl6 octahedra that share corners with six equivalent HgCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.34 Å) and two longer (3.20 Å) Pd–Cl bond lengths. Hg2+ is bonded to six Cl1- atoms to form HgCl6 octahedra that share corners with six equivalent PdCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.36 Å) and four longer (3.05 Å) Hg–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+, one Pd2+, and one Hg2+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Pd2+, and one Hg2+ atom.
DOI: 10.17188/1753515
title: Materials Data on LiMn2(BO3)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: 10.17188/1753516
title: Materials Data on CsMoN3O11 by Materials Project

description: CsMoN3O11 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.40–3.78 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.18–3.52 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.35 Å. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.31 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.39 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.23 Å) and one longer (1.38 Å) N–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Mo6+, and one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Mo6+, and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one N5+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one N5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one Mo6+, and one N5+ atom.
DOI: 10.17188/1753518
title: Materials Data on Ti2CoRu by Materials Project

description: Ti2RuCo crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ti2RuCo ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to one Ru and one Co atom. The Ti–Ru bond length is 2.10 Å. The Ti–Co bond length is 2.01 Å. Ru is bonded in a linear geometry to two equivalent Ti atoms. Co is bonded in a linear geometry to two equivalent Ti atoms.
DOI: 10.17188/1753519
title: Materials Data on NdMn2 by Materials Project

description: NdMn2 is Hexagonal Laves structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to four equivalent Nd and twelve Mn atoms. There are a spread of Nd–Nd bond distances ranging from 3.12–3.38 Å. There are a spread of Nd–Mn bond distances ranging from 3.02–3.26 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to six equivalent Nd and six Mn atoms to form a mixture of corner, edge, and face-sharing MnNd6Mn6 cuboctahedra. There are two shorter (2.60 Å) and four longer (2.74 Å) Mn–Mn bond lengths. In the second Mn site, Mn is bonded to six equivalent Nd and six Mn atoms to form a mixture of corner, edge, and face-sharing MnNd6Mn6 cuboctahedra. There are two shorter (2.57 Å) and two longer (2.68 Å) Mn–Mn bond lengths. In the third Mn site, Mn is bonded to six equivalent Nd and six Mn atoms to form a mixture of corner, edge, and face-sharing MnNd6Mn6 cuboctahedra. There are one shorter (2.70 Å) and one longer (2.88 Å) Mn–Mn bond lengths.
DOI: 10.17188/1753520
title: Materials Data on MgMn2O4 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: 10.17188/1753521
title: Materials Data on Mo2N by Materials Project

description: Mo2N is trigonal omega-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Mo2N sheets oriented in the (0, 0, 1) direction. Mo is bonded in a 3-coordinate geometry to three equivalent N atoms. All Mo–N bond lengths are 2.16 Å. N is bonded to six equivalent Mo atoms to form edge-sharing NMo6 octahedra.
DOI: 10.17188/1753522
title: Materials Data on In(Mo3S4)2 by Materials Project

description: In(Mo3S4)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.55 Å. In3+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.74 Å) and six longer (3.16 Å) In–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Mo+2.17+ and one In3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Mo+2.17+ and one In3+ atom.
DOI: 10.17188/1753523
title: Materials Data on Ca2PrGaCu2O7 by Materials Project

description: Ca2PrCu2GaO7 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.88 Å. Pr3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.48–2.55 Å. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four equivalent CuO5 square pyramids and a cornercorner with one GaO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.25 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent CuO5 square pyramids and corners with two equivalent GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.83–1.94 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ca2+, two equivalent Pr3+, and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ga3+ atoms to form distorted OCa2Ga2 tetrahedra that share corners with four equivalent OCa2Pr2Cu2 octahedra and corners with two equivalent OCa2Ga2 tetrahedra. The corner-sharing octahedra tilt angles range from 15–51°. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Cu2+, and one Ga3+ atom. In the fourth O2- site, O2- is bonded to two equivalent Ca2+, two equivalent Pr3+, and two equivalent Cu2+ atoms to form distorted OCa2Pr2Cu2 octahedra that share corners with four equivalent OCa2Pr2Cu2 octahedra, corners with two equivalent OCa2Ga2 tetrahedra, and faces with two equivalent OCa2Pr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°.
DOI: 10.17188/1753524
title: Materials Data on MnOF 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: 10.17188/1753525
title: Materials Data on SrRhO3 by Materials Project

description: SrRhO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.73 Å. Rh4+ is bonded to six O2- atoms to form corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are two shorter (2.03 Å) and four longer (2.04 Å) Rh–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+ and two equivalent Rh4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Rh4+ atoms.
DOI: 10.17188/1753526
title: Materials Data on MgTi2(CuO4)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: 10.17188/1753527
title: Materials Data on Zr2Ti(PbO3)3 by Materials Project

description: Zr2Ti(PbO3)3 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with three equivalent ZrO6 octahedra and corners with three equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are three shorter (2.03 Å) and three longer (2.25 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with three equivalent ZrO6 octahedra and corners with three equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are three shorter (2.05 Å) and three longer (2.20 Å) Zr–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six ZrO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are three shorter (1.91 Å) and three longer (2.13 Å) Ti–O bond lengths. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.44 Å) and six longer (3.00 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.50 Å) and six longer (2.97 Å) Pb–O bond lengths. In the third Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.49 Å) and six longer (2.99 Å) Pb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and three Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Zr4+ and three Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and three Pb2+ atoms.
DOI: 10.17188/1753528
title: Materials Data on KCaAsO12 by Materials Project

description: KCaAsO12 crystallizes in the orthorhombic Amm2 space group. The structure is two-dimensional and consists of two KCaAsO12 sheets oriented in the (0, 1, 0) direction. K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.80–3.29 Å. Ca is bonded in a 6-coordinate geometry to six O atoms. There are two shorter (2.11 Å) and four longer (2.58 Å) Ca–O bond lengths. As is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.71 Å) and two longer (1.73 Å) As–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Ca and one As atom. In the second O site, O is bonded in a single-bond geometry to one As atom. In the third O site, O is bonded in a bent 120 degrees geometry to one K and one O atom. The O–O bond length is 1.23 Å. In the fourth O site, O is bonded in a distorted L-shaped geometry to one K and one O atom. The O–O bond length is 1.24 Å. In the fifth O site, O is bonded in a distorted T-shaped geometry to one K, one Ca, and one O atom. The O–O bond length is 1.28 Å.
DOI: 10.17188/1753529
title: Materials Data on LiFeF5 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: 10.17188/1753530
title: Materials Data on LaCd11 by Materials Project

description: LaCd11 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to twenty Cd atoms. There are a spread of La–Cd bond distances ranging from 3.58–3.88 Å. There are five inequivalent Cd sites. In the first Cd site, Cd is bonded in a cuboctahedral geometry to twelve Cd atoms. All Cd–Cd bond lengths are 3.13 Å. In the second Cd site, Cd is bonded in a 9-coordinate geometry to three equivalent La and six Cd atoms. There are three shorter (2.94 Å) and three longer (2.95 Å) Cd–Cd bond lengths. In the third Cd site, Cd is bonded in a distorted q6 geometry to two equivalent La and eight Cd atoms. There are two shorter (2.92 Å) and four longer (3.02 Å) Cd–Cd bond lengths. In the fourth Cd site, Cd is bonded in a 10-coordinate geometry to one La and nine Cd atoms. All Cd–Cd bond lengths are 3.13 Å. In the fifth Cd site, Cd is bonded in a 10-coordinate geometry to one La and nine Cd atoms. The Cd–La bond length is 3.58 Å.
DOI: 10.17188/1753531
title: Materials Data on Sc2CoNi by Materials Project

description: Sc2CoNi crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sc2CoNi ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to one Co and one Ni atom. The Sc–Co bond length is 2.14 Å. The Sc–Ni bond length is 2.34 Å. Co is bonded in a linear geometry to two equivalent Sc atoms. Ni is bonded in a linear geometry to two equivalent Sc atoms.
DOI: 10.17188/1753532
title: Materials Data on SnPO3 by Materials Project

description: SnPO3 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two SnPO3 sheets oriented in the (0, 1, 0) direction. Sn2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.17–2.22 Å. P4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Sn2+ and one P4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn2+ and one P4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one P4+ atom.
DOI: 10.17188/1753533
title: Materials Data on Hg3P by Materials Project

description: Hg3P crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two Hg3P sheets oriented in the (0, 0, 1) direction. Hg1+ is bonded in a distorted hexagonal planar geometry to four equivalent Hg1+ and two equivalent P3- atoms. There are two shorter (2.96 Å) and two longer (3.02 Å) Hg–Hg bond lengths. Both Hg–P bond lengths are 2.99 Å. P3- is bonded in a hexagonal planar geometry to six equivalent Hg1+ atoms.