cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1725614
title: Materials Data on PuUP4H4(CO8)2 by Materials Project

description: PuUP4H4(CO8)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Pu4+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of Pu–O bond distances ranging from 1.80–2.46 Å. U4+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four PCO3 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.33 Å. C is bonded in a distorted tetrahedral geometry to two P5+ and two H1+ atoms. There is one shorter (1.80 Å) and one longer (1.82 Å) C–P bond length. Both C–H bond lengths are 1.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one C and three O2- atoms to form PCO3 tetrahedra that share a cornercorner with one UO6 octahedra and a cornercorner with one PCO3 tetrahedra. The corner-sharing octahedral tilt angles are 11°. There is two shorter (1.53 Å) and one longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to one C and three O2- atoms to form PCO3 tetrahedra that share a cornercorner with one UO6 octahedra and a cornercorner with one PCO3 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one U4+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Pu4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Pu4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Pu4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pu4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pu4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one U4+ atom.
DOI: 10.17188/1725615
title: Materials Data on Eu3Sn13Ir4 by Materials Project

description: Eu3Ir4Sn13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to four equivalent Ir and twelve equivalent Sn atoms. All Eu–Ir bond lengths are 3.50 Å. All Eu–Sn bond lengths are 3.49 Å. Ir is bonded in a 6-coordinate geometry to three equivalent Eu and six equivalent Sn atoms. All Ir–Sn bond lengths are 2.71 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to three equivalent Eu, two equivalent Ir, and one Sn atom. The Sn–Sn bond length is 3.35 Å. In the second Sn site, Sn is bonded in a cuboctahedral geometry to twelve equivalent Sn atoms.
DOI: 10.17188/1725616
title: Materials Data on AlPt3 by Materials Project

description: Pt3Al is Uranium Silicide-like structured and crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Pt sites. In the first Pt site, Pt is bonded to eight Pt and four equivalent Al atoms to form distorted PtAl4Pt8 cuboctahedra that share corners with twelve equivalent PtAl4Pt8 cuboctahedra, edges with eight equivalent AlPt12 cuboctahedra, edges with sixteen PtAl4Pt8 cuboctahedra, faces with four equivalent AlPt12 cuboctahedra, and faces with fourteen PtAl4Pt8 cuboctahedra. There are four shorter (2.77 Å) and four longer (2.78 Å) Pt–Pt bond lengths. There are two shorter (2.71 Å) and two longer (2.85 Å) Pt–Al bond lengths. In the second Pt site, Pt is bonded to eight equivalent Pt and four equivalent Al atoms to form distorted PtAl4Pt8 cuboctahedra that share corners with twelve equivalent PtAl4Pt8 cuboctahedra, edges with eight equivalent AlPt12 cuboctahedra, edges with sixteen equivalent PtAl4Pt8 cuboctahedra, faces with four equivalent AlPt12 cuboctahedra, and faces with fourteen PtAl4Pt8 cuboctahedra. All Pt–Al bond lengths are 2.77 Å. Al is bonded to twelve Pt atoms to form AlPt12 cuboctahedra that share corners with twelve equivalent AlPt12 cuboctahedra, edges with twenty-four PtAl4Pt8 cuboctahedra, faces with six equivalent AlPt12 cuboctahedra, and faces with twelve PtAl4Pt8 cuboctahedra.
DOI: 10.17188/1725617
title: Materials Data on Ba3Sc4 by Materials Project

description: Ba3Sc4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a body-centered cubic geometry to eight Sc atoms. There are six shorter (3.68 Å) and two longer (3.82 Å) Ba–Sc bond lengths. In the second Ba site, Ba is bonded in a 7-coordinate geometry to ten Sc atoms. There are a spread of Ba–Sc bond distances ranging from 3.55–4.07 Å. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a body-centered cubic geometry to seven Ba and one Sc atom. The Sc–Sc bond length is 3.13 Å. In the second Sc site, Sc is bonded in a 11-coordinate geometry to seven Ba and four Sc atoms. All Sc–Sc bond lengths are 3.49 Å.
DOI: 10.17188/1725618
title: Materials Data on K2Th(MoO4)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: 10.17188/1725619
title: Materials Data on Mn12O7F17 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: 10.17188/1725620
title: Materials Data on LiFePO4 by Materials Project

description: LiFePO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.55 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.00 Å) and two longer (2.04 Å) Fe–O bond lengths. In the second Fe2+ site, Fe2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.97 Å) and two longer (2.07 Å) Fe–O bond lengths. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Fe2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a T-shaped geometry to one Li1+, one Fe2+, and one P5+ atom.
DOI: 10.17188/1725621
title: Materials Data on MnPH4O5F by Materials Project

description: MnPH4O5F crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one MnPH4O5F sheet oriented in the (0, 0, 1) direction. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent PO3F tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.16–2.26 Å. P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 33–57°. There is two shorter (1.52 Å) and one longer (1.54 Å) P–O bond length. The P–F bond length is 1.61 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 0.98 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. 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 five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. F1- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1725622
title: Materials Data on Eu2ZnP2 by Materials Project

description: Eu2ZnP2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded to five P3- atoms to form EuP5 trigonal bipyramids that share corners with four equivalent ZnP4 tetrahedra, corners with eleven EuP5 trigonal bipyramids, edges with three equivalent ZnP4 tetrahedra, and edges with four EuP5 trigonal bipyramids. There are a spread of Eu–P bond distances ranging from 2.93–3.09 Å. In the second Eu2+ site, Eu2+ is bonded to five P3- atoms to form distorted EuP5 trigonal bipyramids that share corners with two equivalent ZnP4 tetrahedra, corners with eleven EuP5 trigonal bipyramids, edges with four equivalent ZnP4 tetrahedra, and edges with six EuP5 trigonal bipyramids. There are a spread of Eu–P bond distances ranging from 2.87–3.02 Å. Zn2+ is bonded to four P3- atoms to form ZnP4 tetrahedra that share corners with four equivalent ZnP4 tetrahedra, corners with six EuP5 trigonal bipyramids, and edges with seven EuP5 trigonal bipyramids. There are a spread of Zn–P bond distances ranging from 2.44–2.68 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 8-coordinate geometry to six Eu2+ and two equivalent Zn2+ atoms. In the second P3- site, P3- is bonded in a 6-coordinate geometry to four Eu2+ and two equivalent Zn2+ atoms.
DOI: 10.17188/1725623
title: Materials Data on Sr(AlGa)2 by Materials Project

description: Sr(GaAl)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to eight equivalent Ga and eight equivalent Al atoms. All Sr–Ga bond lengths are 3.38 Å. All Sr–Al bond lengths are 3.54 Å. Ga is bonded in a 9-coordinate geometry to four equivalent Sr, one Ga, and four equivalent Al atoms. The Ga–Ga bond length is 2.59 Å. All Ga–Al bond lengths are 2.66 Å. Al is bonded to four equivalent Sr and four equivalent Ga atoms to form a mixture of distorted edge, face, and corner-sharing AlSr4Ga4 tetrahedra.
DOI: 10.17188/1725624
title: Materials Data on Li7V4P9O32 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: 10.17188/1725625
title: Materials Data on Tl3SiF7 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: 10.17188/1725626
title: Materials Data on HfMnIr2 by Materials Project

description: HfMnIr2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Hf–Ir bond lengths are 2.75 Å. Mn is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Mn–Ir bond lengths are 2.75 Å. Ir is bonded in a body-centered cubic geometry to four equivalent Hf and four equivalent Mn atoms.
DOI: 10.17188/1725627
title: Materials Data on EuZnGe by Materials Project

description: EuZnGe crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Eu is bonded to six equivalent Zn and six equivalent Ge atoms to form a mixture of edge and face-sharing EuZn6Ge6 cuboctahedra. There are two shorter (3.31 Å) and four longer (3.33 Å) Eu–Zn bond lengths. There are two shorter (3.32 Å) and four longer (3.33 Å) Eu–Ge bond lengths. Zn is bonded in a 1-coordinate geometry to six equivalent Eu, two equivalent Zn, and one Ge atom. Both Zn–Zn bond lengths are 2.52 Å. The Zn–Ge bond length is 2.51 Å. Ge is bonded in a 1-coordinate geometry to six equivalent Eu, one Zn, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.52 Å.
DOI: 10.17188/1725628
title: Materials Data on CsYb3 by Materials Project

description: CsYb3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs is bonded in a distorted body-centered cubic geometry to fourteen Yb atoms. There are eight shorter (4.04 Å) and six longer (4.66 Å) Cs–Yb bond lengths. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a body-centered cubic geometry to four equivalent Cs and four equivalent Yb atoms. All Yb–Yb bond lengths are 4.04 Å. In the second Yb site, Yb is bonded in a 8-coordinate geometry to six equivalent Cs and eight equivalent Yb atoms.
DOI: 10.17188/1725629
title: Materials Data on Li3Mn(CoO3)2 by Materials Project

description: Li3Mn(CoO3)2 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Li–O bond distances ranging from 2.03–2.35 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Li–O bond lengths are 2.13 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There is two shorter (1.94 Å) and four longer (1.96 Å) Mn–O bond length. Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Co–O bond distances ranging from 2.04–2.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co+3.50+ atoms to form a mixture of corner and edge-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Mn2+, and one Co+3.50+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+3.50+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 5–8°.
DOI: 10.17188/1725630
title: Materials Data on MgAl2O4 by Materials Project

description: MgAl2O4 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Mg–O bond lengths are 2.11 Å. In the second Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Mg–O bond lengths are 2.11 Å. In the third Mg2+ site, Mg2+ is bonded in a distorted trigonal planar geometry to nine O2- atoms. There are three shorter (2.27 Å) and six longer (2.67 Å) Mg–O bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Al–O bond distances ranging from 1.90–1.98 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Al–O bond distances ranging from 1.89–1.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and three Al3+ atoms to form distorted OMg2Al3 trigonal bipyramids that share corners with three equivalent OMgAl3 tetrahedra, corners with four equivalent OMg2Al3 trigonal bipyramids, an edgeedge with one OMgAl3 tetrahedra, and edges with six OMg2Al3 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Mg2+ and three Al3+ atoms to form distorted OMg2Al3 trigonal bipyramids that share corners with four equivalent OMgAl3 tetrahedra, corners with four equivalent OMg2Al3 trigonal bipyramids, and edges with six OMg2Al3 trigonal bipyramids. In the third O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form distorted OMgAl3 tetrahedra that share corners with four equivalent OMgAl3 tetrahedra, corners with seven OMg2Al3 trigonal bipyramids, and an edgeedge with one OMg2Al3 trigonal bipyramid. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and three Al3+ atoms.
DOI: 10.17188/1725631
title: Materials Data on Y3Co2Si3 by Materials Project

description: Y3Co2Si3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to five Si4- atoms to form YSi5 trigonal bipyramids that share corners with four equivalent CoSi4 tetrahedra, corners with six equivalent YSi5 trigonal bipyramids, and edges with four equivalent CoSi4 tetrahedra. There are a spread of Y–Si bond distances ranging from 2.89–3.24 Å. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to seven Si4- atoms. There are a spread of Y–Si bond distances ranging from 2.95–3.32 Å. Co+1.50+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with three equivalent CoSi4 tetrahedra, corners with two equivalent YSi5 trigonal bipyramids, edges with two equivalent CoSi4 tetrahedra, and edges with two equivalent YSi5 trigonal bipyramids. There are a spread of Co–Si bond distances ranging from 2.36–2.61 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Y3+ and two equivalent Co+1.50+ atoms. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to six Y3+, three equivalent Co+1.50+, and one Si4- atom. The Si–Si bond length is 2.75 Å.
DOI: 10.17188/1725632
title: Materials Data on LiCr2(PO4)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: 10.17188/1725633
title: Materials Data on Te2H18N4O11 by Materials Project

description: N4H18Te2O11 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two N4H18Te2O11 ribbons oriented in the (1, 0, 1) direction. there are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a tetrahedral geometry to four H1+ atoms. There is two shorter (1.03 Å) and two longer (1.06 Å) N–H bond length. In the second N1- site, N1- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.04–1.06 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- and one O2- atom. The H–O bond length is 1.76 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third 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 fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N1- and one O2- atom. The H–O bond length is 1.72 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N1- and one O2- atom. The H–O bond length is 1.71 Å. Te4+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Te–O bond distances ranging from 1.88–2.11 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Te4+ and one O2- atom. The O–O bond length is 1.45 Å. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Te4+ and one O2- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Te4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three H1+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Te4+ atom.
DOI: 10.17188/1725635
title: Materials Data on CrHg3F6 by Materials Project

description: CrHg2F4HgF2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one mercuric fluoride molecule and one CrHg2F4 sheet oriented in the (0, 0, 1) direction. In the CrHg2F4 sheet, Cr2+ is bonded in a square co-planar geometry to four F1- atoms. There is two shorter (1.84 Å) and two longer (1.85 Å) Cr–F bond length. There are two inequivalent Hg+1.33+ sites. In the first Hg+1.33+ site, Hg+1.33+ is bonded in a distorted linear geometry to two equivalent F1- atoms. Both Hg–F bond lengths are 2.74 Å. In the second Hg+1.33+ site, Hg+1.33+ is bonded in a distorted linear geometry to two equivalent F1- atoms. Both Hg–F bond lengths are 2.84 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Cr2+ and one Hg+1.33+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Cr2+ and one Hg+1.33+ atom.