cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1288461
title: Materials Data on CsFeH24(SO10)2 by Materials Project

description: CsFeH24(SO10)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Cs1+ is bonded to twelve O2- atoms to form CsO12 cuboctahedra that share faces with two equivalent SO4 tetrahedra. There are six shorter (3.33 Å) and six longer (3.50 Å) Cs–O bond lengths. Fe3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Fe–O bond lengths are 2.02 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 distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a faceface with one CsO12 cuboctahedra. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+ and three H1+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one H1+, and one S6+ atom.
DOI: 10.17188/1288464
title: Materials Data on Mn2CuH12(NO2)4 by Materials Project

description: Mn2CuN2H6O5(NH2O)2H2O crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of four hydroxylamine molecules, two water molecules, and two Mn2CuN2H6O5 clusters. In each Mn2CuN2H6O5 cluster, there are two inequivalent Mn7+ sites. In the first Mn7+ site, Mn7+ is bonded in a 3-coordinate geometry to two equivalent N3-, two equivalent H1+, and one O2- atom. Both Mn–N bond lengths are 1.84 Å. Both Mn–H bond lengths are 1.84 Å. The Mn–O bond length is 1.63 Å. In the second Mn7+ site, Mn7+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There is one shorter (1.88 Å) and two longer (2.04 Å) Mn–O bond length. Cu2+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.76 Å) and one longer (1.91 Å) Cu–O bond length. N3- is bonded in a distorted trigonal planar geometry to one Mn7+, one H1+, and one O2- atom. The N–H bond length is 1.04 Å. The N–O bond length is 1.33 Å. There are three 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 N3- atom. In the third H1+ site, H1+ is bonded in a 2-coordinate geometry to one Mn7+ and one H1+ atom. The H–H bond length is 0.81 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Mn7+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one N3- atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one Mn7+ and one Cu2+ atom.
DOI: 10.17188/1288465
title: Materials Data on MnHC3O4 by Materials Project

description: MnC3HO4 is Magnesium structured and crystallizes in the trigonal P-3 space group. The structure is zero-dimensional and consists of two MnC3HO4 clusters. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to three equivalent C+1.67+ and three equivalent O2- atoms to form edge-sharing MnC3O3 octahedra. All Mn–C bond lengths are 1.83 Å. All Mn–O bond lengths are 2.09 Å. In the second Mn2+ site, Mn2+ is bonded to three C+1.67+ and three O2- atoms to form edge-sharing MnC3O3 octahedra. There is two shorter (1.83 Å) and one longer (1.84 Å) Mn–C bond length. There are a spread of Mn–O bond distances ranging from 2.09–2.12 Å. There are four inequivalent C+1.67+ sites. In the first C+1.67+ site, C+1.67+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.67+ site, C+1.67+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.67+ site, C+1.67+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.17 Å. In the fourth C+1.67+ site, C+1.67+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. There are two 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.67+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Mn2+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Mn2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.67+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.67+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.67+ atom.
DOI: 10.17188/1288466
title: Materials Data on FeH10S2NO11 by Materials Project

description: (FeH2S2O9)2(NH3)2(H2)5(O2)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four ammonia molecules; twelve dihydrogen molecules; four hydrogen peroxide molecules; and one FeH2S2O9 sheet oriented in the (0, 0, 1) direction. In the FeH2S2O9 sheet, Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with four SO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.83–2.31 Å. There are two 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 1.00 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. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent FeO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. In the second S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent FeO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.45–1.60 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S2+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S2+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one H1+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom.
DOI: 10.17188/1288468
title: Materials Data on V5O9 (SG: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: 10.17188/1288470
title: Materials Data on NiH6(SO6)2 by Materials Project

description: Ni(HO)4(HSO4)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two sulfur trioxide monohydrate molecules and one Ni(HO)4 cluster. In the Ni(HO)4 cluster, Ni is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.73 Å) and two longer (2.16 Å) Ni–O bond length. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Ni and one H atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Ni and one H atom.
DOI: 10.17188/1288472
title: Materials Data on NaCuO by Materials Project

description: NaCuO crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na1+ is bonded in a see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.38 Å) and two longer (2.39 Å) Na–O bond lengths. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.85 Å. O2- is bonded to four equivalent Na1+ and two equivalent Cu1+ atoms to form a mixture of edge and corner-sharing ONa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–13°.
DOI: 10.17188/1288473
title: Materials Data on BaPt2 by Materials Project

description: BaPt2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to twelve equivalent Pt atoms. All Ba–Pt bond lengths are 3.35 Å. Pt is bonded to six equivalent Ba and six equivalent Pt atoms to form a mixture of edge, face, and corner-sharing PtBa6Pt6 cuboctahedra. All Pt–Pt bond lengths are 2.86 Å.
DOI: 10.17188/1288474
title: Materials Data on RbCuO by Materials Project

description: RbCuO crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.89 Å) and two longer (2.96 Å) Rb–O bond lengths. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.84 Å. O2- is bonded to four equivalent Rb1+ and two equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing ORb4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–12°.
DOI: 10.17188/1288475
title: Materials Data on Li3AuO3 by Materials Project

description: Li3AuO3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.95–2.33 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing LiO4 tetrahedra. All Li–O bond lengths are 1.98 Å. Au3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.02 Å) and two longer (2.09 Å) Au–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Au3+ atoms to form distorted OLi4Au2 octahedra that share corners with two equivalent OLi4Au2 octahedra, corners with two equivalent OLi4Au trigonal bipyramids, an edgeedge with one OLi4Au2 octahedra, and edges with six equivalent OLi4Au trigonal bipyramids. The corner-sharing octahedral tilt angles are 47°. In the second O2- site, O2- is bonded to four Li1+ and one Au3+ atom to form distorted OLi4Au trigonal bipyramids that share a cornercorner with one OLi4Au2 octahedra, corners with six equivalent OLi4Au trigonal bipyramids, edges with three equivalent OLi4Au2 octahedra, and an edgeedge with one OLi4Au trigonal bipyramid. The corner-sharing octahedral tilt angles are 3°.
DOI: 10.17188/1288476
title: Materials Data on RbAuO2 by Materials Project

description: RbAuO2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are two shorter (2.85 Å) and four longer (3.07 Å) Rb–O bond lengths. Au3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Au–O bond lengths are 2.04 Å. O2- is bonded to three equivalent Rb1+ and two equivalent Au3+ atoms to form a mixture of distorted corner, edge, and face-sharing ORb3Au2 trigonal bipyramids.
DOI: 10.17188/1288477
title: Materials Data on Cu2As by Materials Project

description: Cu2As crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded to four equivalent As3- atoms to form distorted CuAs4 tetrahedra that share corners with twelve equivalent CuAs5 square pyramids, corners with four equivalent CuAs4 tetrahedra, edges with four equivalent CuAs5 square pyramids, and edges with four equivalent CuAs4 tetrahedra. All Cu–As bond lengths are 2.56 Å. In the second Cu+1.50+ site, Cu+1.50+ is bonded to five equivalent As3- atoms to form CuAs5 square pyramids that share corners with four equivalent CuAs5 square pyramids, corners with twelve equivalent CuAs4 tetrahedra, edges with eight equivalent CuAs5 square pyramids, and edges with four equivalent CuAs4 tetrahedra. There are one shorter (2.44 Å) and four longer (2.69 Å) Cu–As bond lengths. As3- is bonded in a 9-coordinate geometry to nine Cu+1.50+ atoms.
DOI: 10.17188/1288478
title: Materials Data on La2S3 by Materials Project

description: La2S3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.88–3.17 Å. In the second La3+ site, La3+ is bonded to seven S2- atoms to form distorted edge-sharing LaS7 pentagonal bipyramids. There are a spread of La–S bond distances ranging from 2.89–3.08 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five La3+ atoms to form a mixture of distorted edge, face, and corner-sharing SLa5 trigonal bipyramids. In the second S2- site, S2- is bonded to five La3+ atoms to form a mixture of distorted edge, face, and corner-sharing SLa5 square pyramids. In the third S2- site, S2- is bonded to five La3+ atoms to form a mixture of distorted edge and corner-sharing SLa5 trigonal bipyramids.
DOI: 10.17188/1288479
title: Materials Data on RbDyO2 by Materials Project

description: RbDyO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Rb–O bond lengths are 2.94 Å. Dy3+ is bonded to six equivalent O2- atoms to form edge-sharing DyO6 octahedra. All Dy–O bond lengths are 2.33 Å. O2- is bonded to three equivalent Rb1+ and three equivalent Dy3+ atoms to form a mixture of distorted edge and corner-sharing ORb3Dy3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1288480
title: Materials Data on RbErO2 by Materials Project

description: RbErO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Rb–O bond lengths are 2.93 Å. Er3+ is bonded to six equivalent O2- atoms to form edge-sharing ErO6 octahedra. All Er–O bond lengths are 2.31 Å. O2- is bonded to three equivalent Rb1+ and three equivalent Er3+ atoms to form a mixture of distorted edge and corner-sharing ORb3Er3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1288481
title: Materials Data on RbTmO2 by Materials Project

description: RbTmO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Rb–O bond lengths are 2.92 Å. Tm3+ is bonded to six equivalent O2- atoms to form edge-sharing TmO6 octahedra. All Tm–O bond lengths are 2.29 Å. O2- is bonded to three equivalent Rb1+ and three equivalent Tm3+ atoms to form a mixture of distorted edge and corner-sharing ORb3Tm3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1288482
title: Materials Data on RbYbO2 by Materials Project

description: RbYbO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Rb1+ is bonded to six equivalent O2- atoms to form distorted RbO6 octahedra that share corners with six equivalent YbO6 octahedra, edges with six equivalent RbO6 octahedra, and edges with six equivalent YbO6 octahedra. The corner-sharing octahedral tilt angles are 15°. All Rb–O bond lengths are 2.90 Å. Yb3+ is bonded to six equivalent O2- atoms to form YbO6 octahedra that share corners with six equivalent RbO6 octahedra, edges with six equivalent RbO6 octahedra, and edges with six equivalent YbO6 octahedra. The corner-sharing octahedral tilt angles are 15°. All Yb–O bond lengths are 2.36 Å. O2- is bonded to three equivalent Rb1+ and three equivalent Yb3+ atoms to form a mixture of distorted edge and corner-sharing ORb3Yb3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1288485
title: Materials Data on Ti5O9 by Materials Project

description: Ti5O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Ti+3.60+ sites. In the first Ti+3.60+ site, Ti+3.60+ is bonded to six O2- atoms to form a mixture of distorted face, edge, and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of Ti–O bond distances ranging from 1.87–2.18 Å. In the second Ti+3.60+ site, Ti+3.60+ is bonded to six O2- atoms to form a mixture of distorted face, edge, and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Ti–O bond distances ranging from 1.86–2.18 Å. In the third Ti+3.60+ site, Ti+3.60+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–61°. There are a spread of Ti–O bond distances ranging from 1.92–2.12 Å. In the fourth Ti+3.60+ site, Ti+3.60+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–61°. There are a spread of Ti–O bond distances ranging from 1.92–2.13 Å. In the fifth Ti+3.60+ site, Ti+3.60+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There are two shorter (1.99 Å) and four longer (2.02 Å) Ti–O bond lengths. In the sixth Ti+3.60+ site, Ti+3.60+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Ti–O bond distances ranging from 1.98–2.04 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ti+3.60+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.60+ atoms. In the third O2- site, O2- is bonded to four Ti+3.60+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Ti+3.60+ atoms to form distorted edge-sharing OTi4 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.60+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.60+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.60+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.60+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to three Ti+3.60+ atoms.
DOI: 10.17188/1288486
title: Materials Data on RbLuO2 by Materials Project

description: RbLuO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Rb–O bond lengths are 2.91 Å. Lu3+ is bonded to six equivalent O2- atoms to form edge-sharing LuO6 octahedra. All Lu–O bond lengths are 2.27 Å. O2- is bonded to three equivalent Rb1+ and three equivalent Lu3+ atoms to form a mixture of distorted corner and edge-sharing ORb3Lu3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1288487
title: Materials Data on RbHgF3 by Materials Project

description: RbHgF3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-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, and faces with eight equivalent HgF6 octahedra. All Rb–F bond lengths are 3.27 Å. Hg2+ is bonded to six equivalent F1- atoms to form HgF6 octahedra that share corners with six equivalent HgF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–F bond lengths are 2.31 Å. F1- is bonded to four equivalent Rb1+ and two equivalent Hg2+ atoms to form a mixture of distorted corner, edge, and face-sharing FRb4Hg2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1288488
title: Materials Data on KHgF3 by Materials Project

description: KHgF3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, and faces with eight equivalent HgF6 octahedra. All K–F bond lengths are 3.25 Å. Hg2+ is bonded to six equivalent F1- atoms to form HgF6 octahedra that share corners with six equivalent HgF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–F bond lengths are 2.30 Å. F1- is bonded to four equivalent K1+ and two equivalent Hg2+ atoms to form a mixture of distorted edge, corner, and face-sharing FK4Hg2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.