cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1653671
title: Materials Data on LiPr2(BrO2)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: 10.17188/1653672
title: Materials Data on Li5Fe11O16 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: 10.17188/1653673
title: Materials Data on VAsO5 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: 10.17188/1653675
title: Materials Data on Ba2InCuO4 by Materials Project

description: Ba2CuInO4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.85 Å) and four longer (3.01 Å) Ba–O bond lengths. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.81 Å. In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.11 Å) and two longer (2.32 Å) In–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent In3+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4In2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Cu1+, and one In3+ atom.
DOI: 10.17188/1653676
title: Materials Data on Zr2GaFe3 by Materials Project

description: Zr2Fe3Ga is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr, nine equivalent Fe, and three equivalent Ga atoms. There are one shorter (3.03 Å) and three longer (3.10 Å) Zr–Zr bond lengths. There are six shorter (2.94 Å) and three longer (2.95 Å) Zr–Fe bond lengths. All Zr–Ga bond lengths are 2.95 Å. Fe is bonded to six equivalent Zr, four equivalent Fe, and two equivalent Ga atoms to form FeZr6Ga2Fe4 cuboctahedra that share corners with four equivalent GaZr6Fe6 cuboctahedra, corners with fourteen equivalent FeZr6Ga2Fe4 cuboctahedra, edges with six equivalent FeZr6Ga2Fe4 cuboctahedra, faces with six equivalent GaZr6Fe6 cuboctahedra, and faces with twelve equivalent FeZr6Ga2Fe4 cuboctahedra. There are two shorter (2.43 Å) and two longer (2.60 Å) Fe–Fe bond lengths. Both Fe–Ga bond lengths are 2.54 Å. Ga is bonded to six equivalent Zr and six equivalent Fe atoms to form GaZr6Fe6 cuboctahedra that share corners with twelve equivalent FeZr6Ga2Fe4 cuboctahedra, edges with six equivalent GaZr6Fe6 cuboctahedra, faces with two equivalent GaZr6Fe6 cuboctahedra, and faces with eighteen equivalent FeZr6Ga2Fe4 cuboctahedra.
DOI: 10.17188/1653677
title: Materials Data on DyGa3Cu by Materials Project

description: DyCuGa3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Dy is bonded in a 8-coordinate geometry to four equivalent Cu and twelve Ga atoms. All Dy–Cu bond lengths are 3.38 Å. There are eight shorter (3.13 Å) and four longer (3.38 Å) Dy–Ga bond lengths. Cu is bonded to four equivalent Dy and eight Ga atoms to form distorted CuDy4Ga8 cuboctahedra that share corners with four equivalent GaDy4Ga4Cu4 cuboctahedra, corners with twelve equivalent CuDy4Ga8 cuboctahedra, edges with two equivalent GaDy4Ga4Cu4 cuboctahedra, faces with four equivalent CuDy4Ga8 cuboctahedra, and faces with four equivalent GaDy4Ga4Cu4 cuboctahedra. There are four shorter (2.52 Å) and four longer (2.88 Å) Cu–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Dy, two equivalent Cu, and three Ga atoms. There are one shorter (2.44 Å) and two longer (2.52 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Dy, four equivalent Cu, and four equivalent Ga atoms to form GaDy4Ga4Cu4 cuboctahedra that share corners with four equivalent CuDy4Ga8 cuboctahedra, corners with twelve equivalent GaDy4Ga4Cu4 cuboctahedra, edges with two equivalent CuDy4Ga8 cuboctahedra, faces with four equivalent CuDy4Ga8 cuboctahedra, and faces with four equivalent GaDy4Ga4Cu4 cuboctahedra.
DOI: 10.17188/1653678
title: Materials Data on Al11H2NO17 by Materials Project

description: Al11O17NH2 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional and consists of four ammonia molecules and one Al11O17 framework. In the Al11O17 framework, there are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Al–O bond distances ranging from 1.81–1.83 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.06 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.06 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.06 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six AlO6 octahedra. All Al–O bond lengths are 1.91 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Al–O bond distances ranging from 1.72–1.80 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms.
DOI: 10.17188/1653679
title: Materials Data on Mn3Al2V3 by Materials Project

description: V3Mn3Al2 is Heusler-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent V sites. In the first V site, V is bonded in a distorted body-centered cubic geometry to three equivalent V and five Mn atoms. All V–V bond lengths are 2.57 Å. There are a spread of V–Mn bond distances ranging from 2.56–2.60 Å. In the second V site, V is bonded in a distorted body-centered cubic geometry to one V and seven Mn atoms. The V–V bond length is 2.57 Å. There are a spread of V–Mn bond distances ranging from 2.53–2.57 Å. In the third V site, V is bonded in a distorted body-centered cubic geometry to four V, six Mn, and four Al atoms. There are three shorter (2.98 Å) and three longer (2.99 Å) V–Mn bond lengths. There are three shorter (2.57 Å) and one longer (2.59 Å) V–Al bond lengths. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a body-centered cubic geometry to four V and four Al atoms. There are one shorter (2.54 Å) and three longer (2.57 Å) Mn–Al bond lengths. In the second Mn site, Mn is bonded in a distorted body-centered cubic geometry to seven V and four Al atoms. There are three shorter (2.56 Å) and one longer (2.61 Å) Mn–Al bond lengths. In the third Mn site, Mn is bonded in a distorted body-centered cubic geometry to seven V and four Al atoms. There are one shorter (2.52 Å) and three longer (2.57 Å) Mn–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted body-centered cubic geometry to three equivalent V and five Mn atoms. In the second Al site, Al is bonded in a distorted body-centered cubic geometry to one V and seven Mn atoms.
DOI: 10.17188/1653680
title: Materials Data on PrNiAs by Materials Project

description: PrNiAs is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Pr is bonded to six equivalent Ni and six equivalent As atoms to form a mixture of edge and face-sharing PrNi6As6 cuboctahedra. All Pr–Ni bond lengths are 3.15 Å. All Pr–As bond lengths are 3.15 Å. Ni is bonded in a 3-coordinate geometry to six equivalent Pr and three equivalent As atoms. All Ni–As bond lengths are 2.40 Å. As is bonded in a 3-coordinate geometry to six equivalent Pr and three equivalent Ni atoms.
DOI: 10.17188/1653681
title: Materials Data on Cr2CoSe4 by Materials Project

description: CoCr2Se4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with six equivalent CoSe6 octahedra, edges with six equivalent CrSe6 octahedra, and a faceface with one CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Cr–Se bond distances ranging from 2.49–2.61 Å. Co2+ is bonded to six Se2- atoms to form CoSe6 octahedra that share corners with twelve equivalent CrSe6 octahedra, edges with two equivalent CoSe6 octahedra, and faces with two equivalent CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are two shorter (2.47 Å) and four longer (2.50 Å) Co–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three equivalent Cr3+ and one Co2+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Cr3+ and two equivalent Co2+ atoms.
DOI: 10.17188/1653683
title: Materials Data on Ga3Pt by Materials Project

description: Ga3Pt is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pt is bonded in a body-centered cubic geometry to fourteen Ga atoms. There are eight shorter (2.80 Å) and six longer (3.24 Å) Pt–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted body-centered cubic geometry to four equivalent Pt and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.80 Å. In the second Ga site, Ga is bonded in a 8-coordinate geometry to six equivalent Pt and eight equivalent Ga atoms.
DOI: 10.17188/1653684
title: Materials Data on ErB4Rh7 by Materials Project

description: ErRh7B4 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to two equivalent Er, twelve Rh, and six B atoms. Both Er–Er bond lengths are 2.91 Å. There are a spread of Er–Rh bond distances ranging from 3.11–3.16 Å. There are two shorter (3.20 Å) and four longer (3.21 Å) Er–B bond lengths. There are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a square co-planar geometry to four equivalent Rh and four equivalent B atoms. There are two shorter (3.11 Å) and two longer (3.16 Å) Rh–Rh bond lengths. All Rh–B bond lengths are 2.16 Å. In the second Rh site, Rh is bonded in a distorted square co-planar geometry to four equivalent Er and four equivalent B atoms. All Rh–B bond lengths are 2.17 Å. In the third Rh site, Rh is bonded in a distorted square co-planar geometry to two equivalent Er, two equivalent Rh, and four B atoms. Both Rh–Rh bond lengths are 3.15 Å. All Rh–B bond lengths are 2.17 Å. In the fourth Rh site, Rh is bonded in a distorted square co-planar geometry to two equivalent Er, two equivalent Rh, and four B atoms. Both Rh–Rh bond lengths are 3.11 Å. All Rh–B bond lengths are 2.16 Å. In the fifth Rh site, Rh is bonded in a 2-coordinate geometry to fourteen Rh atoms. Both Rh–Rh bond lengths are 2.91 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to one Er and six Rh atoms. In the second B site, B is bonded in a 6-coordinate geometry to two equivalent Er and six Rh atoms.
DOI: 10.17188/1653685
title: Materials Data on SrF3 by Materials Project

description: SrF3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Sr is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of Sr–F bond distances ranging from 2.51–2.66 Å. There are three inequivalent F sites. In the first F site, F is bonded to four equivalent Sr atoms to form a mixture of corner and edge-sharing FSr4 tetrahedra. In the second F site, F is bonded in a trigonal non-coplanar geometry to three equivalent Sr atoms. In the third F site, F is bonded in a water-like geometry to two equivalent Sr atoms.
DOI: 10.17188/1653686
title: Materials Data on TmCu(WO4)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: 10.17188/1653687
title: Materials Data on MgCr4Hg4(H2O9)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: 10.17188/1653688
title: Materials Data on Sc3As2 by Materials Project

description: Sc3As2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sc2+ sites. In the first Sc2+ site, Sc2+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Sc–As bond distances ranging from 2.76–3.20 Å. In the second Sc2+ site, Sc2+ is bonded to five As3- atoms to form a mixture of face, edge, and corner-sharing ScAs5 square pyramids. There are a spread of Sc–As bond distances ranging from 2.69–2.81 Å. In the third Sc2+ site, Sc2+ is bonded to five As3- atoms to form a mixture of face, edge, and corner-sharing ScAs5 square pyramids. There are a spread of Sc–As bond distances ranging from 2.70–2.81 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to eight Sc2+ atoms. In the second As3- site, As3- is bonded to seven Sc2+ atoms to form distorted edge-sharing AsSc7 pentagonal bipyramids.
DOI: 10.17188/1653689
title: Materials Data on Ac2MgGa by Materials Project

description: MgAc2Ga is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Ac atoms. All Mg–Ac bond lengths are 3.47 Å. Ac is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Ga atoms. All Ac–Ga bond lengths are 3.47 Å. Ga is bonded in a body-centered cubic geometry to eight equivalent Ac atoms.
DOI: 10.17188/1653690
title: Materials Data on Rb3DyF6 by Materials Project

description: Rb3DyF6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to four equivalent F1- atoms. All Rb–F bond lengths are 2.79 Å. In the second Rb1+ site, Rb1+ is bonded in a linear geometry to two equivalent F1- atoms. Both Rb–F bond lengths are 2.59 Å. Dy3+ is bonded in an octahedral geometry to six F1- atoms. There are four shorter (2.18 Å) and two longer (2.20 Å) Dy–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Rb1+ and one Dy3+ atom. In the second F1- site, F1- is bonded in a linear geometry to one Rb1+ and one Dy3+ atom.
DOI: 10.17188/1653691
title: Materials Data on CrFe3As2 by Materials Project

description: CrFe3As2 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Cr is bonded to eight Fe and four equivalent As atoms to form CrFe8As4 cuboctahedra that share corners with four equivalent CrFe8As4 cuboctahedra, faces with four equivalent CrFe8As4 cuboctahedra, and faces with four equivalent FeCr4Fe4As4 cuboctahedra. There are four shorter (2.59 Å) and four longer (2.69 Å) Cr–Fe bond lengths. All Cr–As bond lengths are 2.47 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to four equivalent Cr, four equivalent Fe, and four equivalent As atoms to form distorted FeCr4Fe4As4 cuboctahedra that share corners with four equivalent FeCr4Fe4As4 cuboctahedra, faces with four equivalent CrFe8As4 cuboctahedra, and faces with four equivalent FeCr4Fe4As4 cuboctahedra. All Fe–Fe bond lengths are 2.69 Å. All Fe–As bond lengths are 2.47 Å. In the second Fe site, Fe is bonded in a 5-coordinate geometry to two equivalent Cr, two equivalent Fe, and five equivalent As atoms. There are one shorter (2.44 Å) and four longer (2.61 Å) Fe–As bond lengths. As is bonded in a 9-coordinate geometry to two equivalent Cr and seven Fe atoms.
DOI: 10.17188/1653692
title: Materials Data on Li2VBPO7 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: 10.17188/1653693
title: Materials Data on Li2MnFe(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: 10.17188/1653695
title: Materials Data on SrFeO2 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: 10.17188/1653696
title: Materials Data on Mg(NiN)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: 10.17188/1653697
title: Materials Data on LiCeMg6 by Materials Project

description: LiMg6Ce crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li is bonded in a 10-coordinate geometry to eight Mg and two equivalent Ce atoms. There are a spread of Li–Mg bond distances ranging from 3.20–3.30 Å. Both Li–Ce bond lengths are 3.39 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to one Li, seven Mg, and two equivalent Ce atoms. There are a spread of Mg–Mg bond distances ranging from 3.17–3.32 Å. There are one shorter (3.36 Å) and one longer (3.40 Å) Mg–Ce bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Li, six Mg, and two equivalent Ce atoms. There are a spread of Mg–Mg bond distances ranging from 3.30–3.46 Å. Both Mg–Ce bond lengths are 3.29 Å. In the third Mg site, Mg is bonded to two equivalent Li and ten Mg atoms to form distorted MgLi2Mg10 cuboctahedra that share corners with ten MgLi2Mg10 cuboctahedra, edges with two equivalent MgCe2Mg10 cuboctahedra, faces with four MgLi2Mg10 cuboctahedra, and faces with six equivalent CeLi2Mg10 cuboctahedra. Both Mg–Mg bond lengths are 3.39 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form distorted MgCe2Mg10 cuboctahedra that share corners with ten MgLi2Mg10 cuboctahedra, edges with two equivalent MgLi2Mg10 cuboctahedra, edges with four equivalent CeLi2Mg10 cuboctahedra, faces with two equivalent CeLi2Mg10 cuboctahedra, and faces with four MgLi2Mg10 cuboctahedra. Both Mg–Ce bond lengths are 3.30 Å. Ce is bonded to two equivalent Li and ten Mg atoms to form CeLi2Mg10 cuboctahedra that share corners with six equivalent CeLi2Mg10 cuboctahedra, edges with four equivalent MgCe2Mg10 cuboctahedra, faces with two equivalent CeLi2Mg10 cuboctahedra, and faces with eight MgLi2Mg10 cuboctahedra.
DOI: 10.17188/1653698
title: Materials Data on Rb2CuAuF6 by Materials Project

description: Rb2AuCuF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent F1- atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, faces with four equivalent AuF6 octahedra, and faces with four equivalent CuF6 octahedra. All Rb–F bond lengths are 3.06 Å. Au3+ is bonded to six equivalent F1- atoms to form AuF6 octahedra that share corners with six equivalent CuF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–F bond lengths are 2.29 Å. Cu1+ is bonded to six equivalent F1- atoms to form CuF6 octahedra that share corners with six equivalent AuF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–F bond lengths are 2.02 Å. F1- is bonded in a 6-coordinate geometry to four equivalent Rb1+, one Au3+, and one Cu1+ atom.
DOI: 10.17188/1653699
title: Materials Data on KHgI3 by Materials Project

description: KHgI3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. K1+ is bonded to five I1- atoms to form distorted KI5 square pyramids that share corners with four equivalent HgI4 tetrahedra, edges with two equivalent KI5 square pyramids, and an edgeedge with one HgI4 tetrahedra. There are a spread of K–I bond distances ranging from 3.52–3.79 Å. Hg2+ is bonded to four I1- atoms to form HgI4 tetrahedra that share corners with four equivalent KI5 square pyramids, corners with two equivalent HgI4 tetrahedra, and an edgeedge with one KI5 square pyramid. There are a spread of Hg–I bond distances ranging from 2.79–2.96 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two equivalent Hg2+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent K1+ and one Hg2+ atom. In the third I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Hg2+ atom.