cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1742953
title: Materials Data on V2Cu3H6O11 by Materials Project

description: V2Cu3H6O11 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six CuO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of V–O bond distances ranging from 1.70–1.81 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent VO4 tetrahedra and edges with four equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.17 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent VO4 tetrahedra and edges with four CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.52 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 0.97 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. In the third 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 linear geometry to two equivalent V5+ atoms. In the second O2- site, O2- is bonded to three Cu2+ and one H1+ atom to form distorted corner-sharing OCu3H tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two Cu2+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two Cu2+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms.
DOI: 10.17188/1742954
title: Materials Data on TmZnSn by Materials Project

description: TmZnSn 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 12-coordinate geometry to six equivalent Zn and six equivalent Sn atoms. All Tm–Zn bond lengths are 2.95 Å. All Tm–Sn bond lengths are 3.37 Å. In the second Tm site, Tm is bonded to six equivalent Zn and six equivalent Sn atoms to form distorted face-sharing TmZn6Sn6 octahedra. All Tm–Zn bond lengths are 3.57 Å. All Tm–Sn bond lengths are 3.11 Å. Zn is bonded in a 10-coordinate geometry to six Tm, one Zn, and three equivalent Sn atoms. The Zn–Zn bond length is 2.78 Å. All Zn–Sn bond lengths are 2.71 Å. Sn is bonded in a 6-coordinate geometry to six Tm and three equivalent Zn atoms.
DOI: 10.17188/1742955
title: Materials Data on U4(BRu4)3 by Materials Project

description: U4(Ru4B)3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded to twelve Ru atoms to form URu12 cuboctahedra that share corners with twelve URu12 cuboctahedra, faces with six URu12 cuboctahedra, and faces with four equivalent BRu6 octahedra. There are a spread of U–Ru bond distances ranging from 2.82–3.00 Å. In the second U site, U is bonded to twelve Ru atoms to form URu12 cuboctahedra that share corners with twelve URu12 cuboctahedra, faces with six URu12 cuboctahedra, and faces with eight BRu6 octahedra. There are a spread of U–Ru bond distances ranging from 2.91–2.95 Å. There are five inequivalent Ru sites. In the first Ru site, Ru is bonded in a distorted single-bond geometry to four equivalent U and one B atom. The Ru–B bond length is 2.02 Å. In the second Ru site, Ru is bonded to four equivalent U and two B atoms to form a mixture of distorted edge, face, and corner-sharing RuU4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. There are one shorter (2.10 Å) and one longer (2.17 Å) Ru–B bond lengths. In the third Ru site, Ru is bonded in a distorted square co-planar geometry to four equivalent U atoms. In the fourth Ru site, Ru is bonded to four U and two equivalent B atoms to form a mixture of distorted edge, face, and corner-sharing RuU4B2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. Both Ru–B bond lengths are 2.08 Å. In the fifth Ru site, Ru is bonded to four equivalent U and two equivalent B atoms to form a mixture of distorted edge, face, and corner-sharing RuU4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Ru–B bond lengths are 2.08 Å. There are two inequivalent B sites. In the first B site, B is bonded to six Ru atoms to form BRu6 octahedra that share corners with five BRu6 octahedra and faces with eight URu12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second B site, B is bonded to six Ru atoms to form BRu6 octahedra that share corners with six BRu6 octahedra and faces with eight equivalent URu12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1742958
title: Materials Data on Li4Mn3CoO8 by Materials Project

description: Li4Mn3CoO8 is beta Polonium-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 two equivalent CoO6 octahedra, corners with four MnO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Li–O bond distances ranging from 2.10–2.21 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with five MnO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Li–O bond distances ranging from 2.12–2.19 Å. There are two inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are two shorter (1.93 Å) and four longer (2.13 Å) Mn–O bond lengths. In the second Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are two shorter (1.92 Å) and four longer (2.13 Å) Mn–O bond lengths. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are two shorter (1.92 Å) and four longer (2.12 Å) Co–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Mn+2.67+, and one Co4+ atom to form a mixture of corner and edge-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three Mn+2.67+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded to three Li1+ and three Mn+2.67+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth O2- site, O2- is bonded to three equivalent Li1+, one Mn+2.67+, and two equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.
DOI: 10.17188/1742959
title: Materials Data on Li2ScIn by Materials Project

description: Li2ScIn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Li2ScIn ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to one Sc and one In atom. The Li–Sc bond length is 2.97 Å. The Li–In bond length is 2.87 Å. Sc is bonded in a linear geometry to two equivalent Li atoms. In is bonded in a linear geometry to two equivalent Li atoms.
DOI: 10.17188/1742960
title: Materials Data on K2NaNdBr6 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: 10.17188/1742961
title: Materials Data on K3DyCl6 by Materials Project

description: K3DyCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve equivalent Cl1- atoms to form distorted KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent KCl6 octahedra, and faces with four equivalent DyCl6 octahedra. All K–Cl bond lengths are 3.97 Å. In the second K1+ site, K1+ is bonded to six equivalent Cl1- atoms to form KCl6 octahedra that share corners with six equivalent DyCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–Cl bond lengths are 2.98 Å. Dy3+ is bonded to six equivalent Cl1- atoms to form DyCl6 octahedra that share corners with six equivalent KCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Dy–Cl bond lengths are 2.63 Å. Cl1- is bonded in a linear geometry to five K1+ and one Dy3+ atom.
DOI: 10.17188/1742963
title: Materials Data on Cr3AgO8 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: 10.17188/1742964
title: Materials Data on SrNiO3 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: 10.17188/1742965
title: Materials Data on LiMg by Materials Project

description: LiMg crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Li is bonded to six equivalent Li and six equivalent Mg atoms to form LiLi6Mg6 cuboctahedra that share corners with eighteen equivalent LiLi6Mg6 cuboctahedra, edges with six equivalent LiLi6Mg6 cuboctahedra, edges with twelve equivalent MgLi6Mg6 cuboctahedra, faces with eight equivalent LiLi6Mg6 cuboctahedra, and faces with twelve equivalent MgLi6Mg6 cuboctahedra. All Li–Li bond lengths are 3.09 Å. All Li–Mg bond lengths are 3.11 Å. Mg is bonded to six equivalent Li and six equivalent Mg atoms to form MgLi6Mg6 cuboctahedra that share corners with eighteen equivalent MgLi6Mg6 cuboctahedra, edges with six equivalent MgLi6Mg6 cuboctahedra, edges with twelve equivalent LiLi6Mg6 cuboctahedra, faces with eight equivalent MgLi6Mg6 cuboctahedra, and faces with twelve equivalent LiLi6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.09 Å.
DOI: 10.17188/1742966
title: Materials Data on Ho2MgSi2 by Materials Project

description: MgHo2Si2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg2+ is bonded in a square co-planar geometry to four equivalent Si4- atoms. All Mg–Si bond lengths are 2.85 Å. Ho3+ is bonded in a distorted hexagonal planar geometry to six equivalent Si4- atoms. There are two shorter (2.93 Å) and four longer (3.01 Å) Ho–Si bond lengths. Si4- is bonded in a 9-coordinate geometry to two equivalent Mg2+, six equivalent Ho3+, and one Si4- atom. The Si–Si bond length is 2.38 Å.
DOI: 10.17188/1742967
title: Materials Data on Li2FeCl4 by Materials Project

description: Li2FeCl4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent LiCl4 tetrahedra, edges with two equivalent LiCl6 octahedra, and edges with four equivalent FeCl6 octahedra. There are two shorter (2.55 Å) and four longer (2.56 Å) Li–Cl bond lengths. In the second Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with six equivalent LiCl6 octahedra and corners with six equivalent FeCl6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are two shorter (2.39 Å) and two longer (2.42 Å) Li–Cl bond lengths. Fe2+ is bonded to six Cl1- atoms to form FeCl6 octahedra that share corners with six equivalent LiCl4 tetrahedra, edges with two equivalent FeCl6 octahedra, and edges with four equivalent LiCl6 octahedra. There are two shorter (2.43 Å) and four longer (2.52 Å) Fe–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two equivalent Fe2+ atoms. In the second Cl1- site, Cl1- is bonded to three Li1+ and one Fe2+ atom to form a mixture of distorted corner and edge-sharing ClLi3Fe trigonal pyramids.
DOI: 10.17188/1742968
title: Materials Data on ScCuHg2 by Materials Project

description: ScCuHg2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ScCuHg2 ribbons oriented in the (0, 1, 0) direction. Sc is bonded in a linear geometry to two equivalent Hg atoms. Both Sc–Hg bond lengths are 2.97 Å. Cu is bonded in a linear geometry to two equivalent Hg atoms. Both Cu–Hg bond lengths are 2.59 Å. Hg is bonded in a linear geometry to one Sc and one Cu atom.
DOI: 10.17188/1742969
title: Materials Data on Cu3P4(SBr)3 by Materials Project

description: (CuBr)3P4S3 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of four tetraphosphorus trisulfide molecules and two CuBr sheets oriented in the (0, 0, 1) direction. In each CuBr sheet, there are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded in a distorted trigonal non-coplanar geometry to three Br1- atoms. There are one shorter (2.46 Å) and two longer (2.51 Å) Cu–Br bond lengths. In the second Cu+1.67+ site, Cu+1.67+ is bonded in a distorted trigonal non-coplanar geometry to three Br1- atoms. There are a spread of Cu–Br bond distances ranging from 2.48–2.54 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a trigonal non-coplanar geometry to three Cu+1.67+ atoms. In the second Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Cu+1.67+ atoms.
DOI: 10.17188/1742970
title: Materials Data on Rb3Mo12PO40 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: 10.17188/1742971
title: Materials Data on Mo2H26C8N2O5F6 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: 10.17188/1742972
title: Materials Data on NdSO by Materials Project

description: NdSO crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to four S1- and four O2- atoms. There are a spread of Nd–S bond distances ranging from 3.10–3.15 Å. There are a spread of Nd–O bond distances ranging from 2.35–2.40 Å. There are two inequivalent S1- sites. In the first S1- site, S1- is bonded in a 5-coordinate geometry to four equivalent Nd3+ and one S1- atom. The S–S bond length is 2.11 Å. In the second S1- site, S1- is bonded in a 5-coordinate geometry to four equivalent Nd3+ and one S1- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Nd3+ atoms to form a mixture of distorted edge and corner-sharing ONd4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Nd3+ atoms to form a mixture of distorted edge and corner-sharing ONd4 tetrahedra.
DOI: 10.17188/1742973
title: Materials Data on Al2Si2O9 by Materials Project

description: Al2Si2O9 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Al2Si2O9 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two SiO4 tetrahedra and edges with three equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–2.01 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two SiO4 tetrahedra and edges with three equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–2.00 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Al and one Si atom. In the second O site, O is bonded in a water-like geometry to two Al atoms. In the third O site, O is bonded in a water-like geometry to two Al atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a water-like geometry to two Al atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two Al and one Si atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two Al atoms.
DOI: 10.17188/1742974
title: Materials Data on KTaWO7 by Materials Project

description: (KTaWO6)2O2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional and consists of four water molecules and one KTaWO6 framework. In the KTaWO6 framework, K is bonded in a hexagonal planar geometry to six O atoms. There are two shorter (2.72 Å) and four longer (2.76 Å) K–O bond lengths. Ta is bonded to six O atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 37–38°. There is two shorter (1.99 Å) and four longer (2.00 Å) Ta–O bond length. W is bonded to six O atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–37°. There is four shorter (1.94 Å) and two longer (1.96 Å) W–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two equivalent K and two equivalent Ta atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the third O site, O is bonded in a 3-coordinate geometry to one K, one Ta, and one W atom.
DOI: 10.17188/1742975
title: Materials Data on MnAlRh2 by Materials Project

description: Rh2MnAl is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mn is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Mn–Rh bond lengths are 2.66 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Mn and four equivalent Al atoms. All Rh–Al bond lengths are 2.60 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Rh atoms.
DOI: 10.17188/1742976
title: Materials Data on Mn7PbO12 by Materials Project

description: PbMn3Mn4O12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. there are two inequivalent Mn+3.14+ sites. In the first Mn+3.14+ site, Mn+3.14+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Mn–O bond lengths are 1.97 Å. In the second Mn+3.14+ site, Mn+3.14+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with two equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 41°. All Mn–O bond lengths are 2.02 Å. Pb2+ is bonded to twelve equivalent O2- atoms to form PbO12 cuboctahedra that share faces with eight equivalent MnO6 octahedra. All Pb–O bond lengths are 2.74 Å. O2- is bonded in a 3-coordinate geometry to three Mn+3.14+ and one Pb2+ atom.
DOI: 10.17188/1742977
title: Materials Data on CoH24C2S2(N3O7)2 by Materials Project

description: Co(H2O)6(CN3H6)2(SO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two cobalt hexahydrate molecules, four guanidinium molecules, and four sulfuric acid molecules.
DOI: 10.17188/1742978
title: Materials Data on GdAlGe by Materials Project

description: GdAlGe crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Gd is bonded in a 9-coordinate geometry to four equivalent Al and five equivalent Ge atoms. All Gd–Al bond lengths are 3.20 Å. There are a spread of Gd–Ge bond distances ranging from 2.99–3.09 Å. Al is bonded in a 4-coordinate geometry to four equivalent Gd and four equivalent Ge atoms. All Al–Ge bond lengths are 2.74 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Gd and four equivalent Al atoms.
DOI: 10.17188/1742979
title: Materials Data on Rb4NaW2N5O 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: 10.17188/1742980
title: Materials Data on BaCaHg2 by Materials Project

description: BaCaHg2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two BaCaHg2 ribbons oriented in the (0, 1, 0) direction. Ba is bonded in a linear geometry to two equivalent Hg atoms. Both Ba–Hg bond lengths are 3.61 Å. Ca is bonded in a linear geometry to two equivalent Hg atoms. Both Ca–Hg bond lengths are 3.28 Å. Hg is bonded in a linear geometry to one Ba and one Ca atom.