cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1707852
title: Materials Data on Cr3FeO6 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: 10.17188/1707854
title: Materials Data on Li3MnPCO7 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: 10.17188/1707855
title: Materials Data on MgSi by Materials Project

description: MgSi crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.01 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.85–2.98 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.89–2.97 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two equivalent Si atoms. There are one shorter (2.56 Å) and one longer (2.71 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.44 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom.
DOI: 10.17188/1707856
title: Materials Data on TiCrTc2 by Materials Project

description: TiCrTc2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TiCrTc2 ribbons oriented in the (1, 0, 0) direction. Ti4+ is bonded in a linear geometry to two equivalent Tc3- atoms. Both Ti–Tc bond lengths are 2.13 Å. Cr2+ is bonded in a linear geometry to two equivalent Tc3- atoms. Both Cr–Tc bond lengths are 2.63 Å. Tc3- is bonded in a linear geometry to one Ti4+ and one Cr2+ atom.
DOI: 10.17188/1707857
title: Materials Data on Eu2Mo(WO6)2 by Materials Project

description: Eu2Mo(WO6)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.38–2.54 Å. W6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 1.79–2.13 Å. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.78 Å) and two longer (1.83 Å) Mo–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Eu3+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Eu3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Eu3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Eu3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Eu3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Eu3+ and one W6+ atom.
DOI: 10.17188/1707858
title: Materials Data on Tm4(Al8Pd3)3 by Materials Project

description: Tm4(Pd3Al8)3 crystallizes in the triclinic P-1 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 Pd and eleven Al atoms. There are a spread of Tm–Pd bond distances ranging from 3.30–3.55 Å. There are a spread of Tm–Al bond distances ranging from 3.08–3.26 Å. In the second Tm site, Tm is bonded in a 12-coordinate geometry to six Pd and eleven Al atoms. There are a spread of Tm–Pd bond distances ranging from 3.30–3.55 Å. There are a spread of Tm–Al bond distances ranging from 3.07–3.25 Å. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 8-coordinate geometry to two Tm and eight Al atoms. There are a spread of Pd–Al bond distances ranging from 2.53–2.75 Å. In the second Pd site, Pd is bonded in a 8-coordinate geometry to two Tm and eight Al atoms. There are a spread of Pd–Al bond distances ranging from 2.53–2.76 Å. In the third Pd site, Pd is bonded in a 8-coordinate geometry to four Tm and eight Al atoms. There are a spread of Pd–Al bond distances ranging from 2.59–2.61 Å. In the fourth Pd site, Pd is bonded in a 10-coordinate geometry to two Tm and eight Al atoms. There are a spread of Pd–Al bond distances ranging from 2.53–2.77 Å. In the fifth Pd site, Pd is bonded in a 8-coordinate geometry to four Tm and eight Al atoms. There are a spread of Pd–Al bond distances ranging from 2.55–2.64 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three Tm and three Pd atoms. In the second Al site, Al is bonded to four Pd atoms to form distorted AlPd4 tetrahedra that share corners with six AlTmPd4 tetrahedra and edges with three AlPd4 tetrahedra. In the third Al site, Al is bonded to one Tm and four Pd atoms to form a mixture of distorted corner and edge-sharing AlTmPd4 tetrahedra. In the fourth Al site, Al is bonded in a 3-coordinate geometry to two Tm and three Pd atoms. In the fifth Al site, Al is bonded in a 3-coordinate geometry to two Tm and three Pd atoms. In the sixth Al site, Al is bonded in a 3-coordinate geometry to two Tm and three Pd atoms. In the seventh Al site, Al is bonded in a 3-coordinate geometry to three Tm and three Pd atoms. In the eighth Al site, Al is bonded in a 3-coordinate geometry to two Tm and three Pd atoms. In the ninth Al site, Al is bonded to one Tm and four Pd atoms to form a mixture of distorted corner and edge-sharing AlTmPd4 tetrahedra. In the tenth Al site, Al is bonded in a 2-coordinate geometry to two Tm and two Pd atoms. In the eleventh Al site, Al is bonded in a 2-coordinate geometry to two Tm and two Pd atoms. In the twelfth Al site, Al is bonded in a 2-coordinate geometry to two Tm and two Pd atoms.
DOI: 10.17188/1707859
title: Materials Data on Na7I2O5 by Materials Project

description: Na7O5I2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to five O and one I atom. There are four shorter (2.18 Å) and one longer (2.45 Å) Na–O bond lengths. The Na–I bond length is 3.23 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to four equivalent O and two equivalent I atoms. All Na–O bond lengths are 2.46 Å. Both Na–I bond lengths are 3.47 Å. In the third Na site, Na is bonded in a 6-coordinate geometry to three O and three I atoms. There are one shorter (2.34 Å) and two longer (2.42 Å) Na–O bond lengths. There are one shorter (3.30 Å) and two longer (3.40 Å) Na–I bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to five Na atoms to form face-sharing ONa5 square pyramids. In the second O site, O is bonded to five Na atoms to form a mixture of face and corner-sharing ONa5 square pyramids. There are two inequivalent I sites. In the first I site, I is bonded in a body-centered cubic geometry to eight equivalent Na atoms. In the second I site, I is bonded in a 9-coordinate geometry to nine Na atoms.
DOI: 10.17188/1707860
title: Materials Data on Na3Cr2P2O8F3 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: 10.17188/1707861
title: Materials Data on Rb3Ta by Materials Project

description: Rb3Ta is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded to four equivalent Rb and four equivalent Ta atoms to form a mixture of distorted corner, edge, and face-sharing RbRb4Ta4 tetrahedra. All Rb–Rb bond lengths are 4.08 Å. All Rb–Ta bond lengths are 4.08 Å. In the second Rb site, Rb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. Ta is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.
DOI: 10.17188/1707862
title: Materials Data on BaCuSeO by Materials Project

description: BaOCuSe crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one BaO sheet oriented in the (0, 0, 1) direction and one CuSe sheet oriented in the (0, 0, 1) direction. In the BaO sheet, Ba2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Ba–O bond lengths are 2.55 Å. O2- is bonded to four equivalent Ba2+ atoms to form a mixture of edge and corner-sharing OBa4 tetrahedra. In the CuSe sheet, Cu2+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. All Cu–Se bond lengths are 2.50 Å. Se2- is bonded in a 4-coordinate geometry to four equivalent Cu2+ atoms.
DOI: 10.17188/1707863
title: Materials Data on Er4Rh by Materials Project

description: Er4Rh is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Er4Rh clusters. Er is bonded in a single-bond geometry to one Rh atom. The Er–Rh bond length is 2.57 Å. Rh is bonded in a tetrahedral geometry to four equivalent Er atoms.
DOI: 10.17188/1707864
title: Materials Data on PdPt3F6 by Materials Project

description: Pt2PdF4PtF2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one platinum difluoride molecule and one Pt2PdF4 sheet oriented in the (0, 0, 1) direction. In the Pt2PdF4 sheet, there are two inequivalent Pt+1.33+ sites. In the first Pt+1.33+ site, Pt+1.33+ is bonded in a linear geometry to two equivalent F1- atoms. Both Pt–F bond lengths are 2.01 Å. In the second Pt+1.33+ site, Pt+1.33+ is bonded in a linear geometry to two equivalent F1- atoms. Both Pt–F bond lengths are 2.01 Å. Pd2+ is bonded in a square co-planar geometry to four F1- atoms. There are two shorter (2.03 Å) and two longer (2.04 Å) Pd–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a water-like geometry to one Pt+1.33+ and one Pd2+ atom. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to one Pt+1.33+ and one Pd2+ atom.
DOI: 10.17188/1707865
title: Materials Data on Fe2IrRh by Materials Project

description: Fe2IrRh crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Fe2IrRh ribbons oriented in the (1, 0, 0) direction. Fe is bonded in a linear geometry to one Ir and one Rh atom. The Fe–Ir bond length is 2.26 Å. The Fe–Rh bond length is 2.26 Å. Ir is bonded in a linear geometry to two equivalent Fe atoms. Rh is bonded in a linear geometry to two equivalent Fe atoms.
DOI: 10.17188/1707866
title: Materials Data on Ir(NCl)4 by Materials Project

description: Ir(NCl)4 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Ir(NCl)4 cluster. Ir4+ is bonded in a distorted trigonal bipyramidal geometry to three N and two Cl1- atoms. There are a spread of Ir–N bond distances ranging from 1.73–2.01 Å. There are one shorter (2.33 Å) and one longer (2.47 Å) Ir–Cl bond lengths. There are four inequivalent N sites. In the first N site, N is bonded in a distorted bent 120 degrees geometry to one Ir4+ and one Cl1- atom. The N–Cl bond length is 1.57 Å. In the second N site, N is bonded in a water-like geometry to two Cl1- atoms. There is one shorter (1.60 Å) and one longer (2.05 Å) N–Cl bond length. In the third N site, N is bonded in a single-bond geometry to one Ir4+ atom. In the fourth N site, N is bonded in a single-bond geometry to one Ir4+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ir4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one N atom. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to two N atoms.
DOI: 10.17188/1707867
title: Materials Data on CrIr3 by Materials Project

description: Ir3Cr is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cr is bonded to twelve equivalent Ir atoms to form CrIr12 cuboctahedra that share corners with six equivalent CrIr12 cuboctahedra, corners with twelve equivalent IrCr4Ir8 cuboctahedra, edges with eighteen equivalent IrCr4Ir8 cuboctahedra, faces with eight equivalent CrIr12 cuboctahedra, and faces with twelve equivalent IrCr4Ir8 cuboctahedra. There are six shorter (2.66 Å) and six longer (2.72 Å) Cr–Ir bond lengths. Ir is bonded to four equivalent Cr and eight equivalent Ir atoms to form distorted IrCr4Ir8 cuboctahedra that share corners with four equivalent CrIr12 cuboctahedra, corners with fourteen equivalent IrCr4Ir8 cuboctahedra, edges with six equivalent CrIr12 cuboctahedra, edges with twelve equivalent IrCr4Ir8 cuboctahedra, faces with four equivalent CrIr12 cuboctahedra, and faces with sixteen equivalent IrCr4Ir8 cuboctahedra. There are six shorter (2.68 Å) and two longer (2.76 Å) Ir–Ir bond lengths.
DOI: 10.17188/1707868
title: Materials Data on MnPO4 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: 10.17188/1707869
title: Materials Data on LiTaSe2 by Materials Project

description: LiTaSe2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent Se2- atoms to form LiSe6 octahedra that share corners with twelve equivalent TaSe6 octahedra, edges with six equivalent LiSe6 octahedra, and faces with two equivalent TaSe6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Li–Se bond lengths are 2.69 Å. Ta3+ is bonded to six equivalent Se2- atoms to form TaSe6 octahedra that share corners with twelve equivalent LiSe6 octahedra, edges with six equivalent TaSe6 octahedra, and faces with two equivalent LiSe6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Ta–Se bond lengths are 2.65 Å. Se2- is bonded to three equivalent Li1+ and three equivalent Ta3+ atoms to form a mixture of distorted edge and corner-sharing SeLi3Ta3 pentagonal pyramids.
DOI: 10.17188/1707870
title: Materials Data on Cd3Pt by Materials Project

description: PtCd3 is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pt is bonded to twelve equivalent Cd atoms to form PtCd12 cuboctahedra that share corners with six equivalent PtCd12 cuboctahedra, corners with twelve equivalent CdCd8Pt4 cuboctahedra, edges with eighteen equivalent CdCd8Pt4 cuboctahedra, faces with eight equivalent PtCd12 cuboctahedra, and faces with twelve equivalent CdCd8Pt4 cuboctahedra. There are six shorter (2.99 Å) and six longer (3.00 Å) Pt–Cd bond lengths. Cd is bonded to four equivalent Pt and eight equivalent Cd atoms to form distorted CdCd8Pt4 cuboctahedra that share corners with four equivalent PtCd12 cuboctahedra, corners with fourteen equivalent CdCd8Pt4 cuboctahedra, edges with six equivalent PtCd12 cuboctahedra, edges with twelve equivalent CdCd8Pt4 cuboctahedra, faces with four equivalent PtCd12 cuboctahedra, and faces with sixteen equivalent CdCd8Pt4 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.92–3.08 Å.
DOI: 10.17188/1707871
title: Materials Data on Ti2HC by Materials Project

description: Ti2CH is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ti+2.50+ is bonded to three equivalent C4- and three equivalent H1- atoms to form a mixture of corner and edge-sharing TiH3C3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–C bond lengths are 2.11 Å. All Ti–H bond lengths are 2.21 Å. C4- is bonded to six equivalent Ti+2.50+ atoms to form CTi6 octahedra that share corners with six equivalent HTi6 octahedra, edges with six equivalent CTi6 octahedra, and edges with six equivalent HTi6 octahedra. The corner-sharing octahedral tilt angles are 4°. H1- is bonded to six equivalent Ti+2.50+ atoms to form HTi6 octahedra that share corners with six equivalent CTi6 octahedra, edges with six equivalent CTi6 octahedra, and edges with six equivalent HTi6 octahedra. The corner-sharing octahedral tilt angles are 4°.
DOI: 10.17188/1707872
title: Materials Data on Al2CoO4 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: 10.17188/1707873
title: Materials Data on ScGaNi by Materials Project

description: ScNiGa crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sc is bonded in a 1-coordinate geometry to five equivalent Ni and six equivalent Ga atoms. There are a spread of Sc–Ni bond distances ranging from 2.69–2.87 Å. There are a spread of Sc–Ga bond distances ranging from 2.93–2.98 Å. Ni is bonded in a 9-coordinate geometry to five equivalent Sc, one Ni, and three equivalent Ga atoms. The Ni–Ni bond length is 2.42 Å. There are two shorter (2.42 Å) and one longer (2.53 Å) Ni–Ga bond lengths. Ga is bonded in a 10-coordinate geometry to six equivalent Sc, three equivalent Ni, and one Ga atom. The Ga–Ga bond length is 2.63 Å.
DOI: 10.17188/1707874
title: Materials Data on HoZnSi by Materials Project

description: HoZnSi is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ho is bonded to six equivalent Zn and six equivalent Si atoms to form a mixture of edge and face-sharing HoZn6Si6 cuboctahedra. All Ho–Zn bond lengths are 3.11 Å. All Ho–Si bond lengths are 3.11 Å. Zn is bonded in a distorted trigonal planar geometry to six equivalent Ho and three equivalent Si atoms. All Zn–Si bond lengths are 2.37 Å. Si is bonded in a distorted trigonal planar geometry to six equivalent Ho and three equivalent Zn atoms.
DOI: 10.17188/1707875
title: Materials Data on PrFeGe2O7 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: 10.17188/1707876
title: Materials Data on UMnS2O15 by Materials Project

description: UMnS2O15 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one UMnS2O15 sheet oriented in the (0, 0, 1) direction. U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with four SO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.79–2.45 Å. Mn is bonded to five O atoms to form MnO5 trigonal bipyramids that share corners with two equivalent SO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.61–2.04 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids. There is three shorter (1.48 Å) and one longer (1.50 Å) S–O bond length. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids and corners with two equivalent MnO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Mn and one O atom. The O–O bond length is 1.96 Å. In the second O site, O is bonded in a single-bond geometry to one Mn atom. In the third O site, O is bonded in a single-bond geometry to one Mn atom. In the fourth O site, O is bonded in a single-bond geometry to one U atom. In the fifth O site, O is bonded in a single-bond geometry to one U atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one U and one S atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one U and one S atom. In the eighth O site, O is bonded in a single-bond geometry to one S atom. In the ninth O site, O is bonded in a single-bond geometry to one S atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one U and one S atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one U and one S atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Mn and one S atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Mn and one S atom. In the fourteenth O site, O is bonded in a single-bond geometry to one U atom. In the fifteenth O site, O is bonded in a single-bond geometry to one O atom.
DOI: 10.17188/1707877
title: Materials Data on K3CeI6 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: 10.17188/1707878
title: Materials Data on Mg3Bi2 by Materials Project

description: Mg3Bi2 crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Mg is bonded to four Bi atoms to form a mixture of corner and edge-sharing MgBi4 tetrahedra. There are a spread of Mg–Bi bond distances ranging from 2.92–3.02 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 6-coordinate geometry to six equivalent Mg atoms. In the second Bi site, Bi is bonded in a 6-coordinate geometry to six equivalent Mg atoms.
DOI: 10.17188/1707881
title: Materials Data on CsMn(PO3)4 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: 10.17188/1707882
title: Materials Data on Li12Fe3NiP4(CO7)4 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: 10.17188/1707884
title: Materials Data on CaYMg2 by Materials Project

description: CaMg2Y crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CaMg2Y ribbons oriented in the (0, 1, 0) direction. Ca is bonded in a linear geometry to two equivalent Mg atoms. Both Ca–Mg bond lengths are 3.44 Å. Mg is bonded in a linear geometry to one Ca and one Y atom. The Mg–Y bond length is 3.20 Å. Y is bonded in a linear geometry to two equivalent Mg atoms.