cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1734131
title: Materials Data on Li2Mn4N3 by Materials Project

description: Li2Mn4N3 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li is bonded in a 3-coordinate geometry to three N atoms. There is one shorter (1.96 Å) and two longer (1.99 Å) Li–N bond length. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 3-coordinate geometry to three N atoms. There are a spread of Mn–N bond distances ranging from 1.89–1.98 Å. In the second Mn site, Mn is bonded in a 3-coordinate geometry to three equivalent N atoms. There are a spread of Mn–N bond distances ranging from 1.86–1.92 Å. There are two inequivalent N sites. In the first N site, N is bonded to two equivalent Li and four Mn atoms to form a mixture of edge and corner-sharing NLi2Mn4 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. In the second N site, N is bonded to two equivalent Li and four equivalent Mn atoms to form a mixture of edge and corner-sharing NLi2Mn4 octahedra. The corner-sharing octahedra tilt angles range from 47–50°.
DOI: 10.17188/1734132
title: Materials Data on Pr2(CuSn2)3 by Materials Project

description: Pr2(CuSn2)3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to four equivalent Cu and eight Sn atoms to form a mixture of corner and face-sharing PrCu4Sn8 cuboctahedra. All Pr–Cu bond lengths are 3.27 Å. There are four shorter (3.30 Å) and four longer (3.36 Å) Pr–Sn bond lengths. In the second Pr site, Pr is bonded in a 12-coordinate geometry to eight Cu and eight Sn atoms. There are four shorter (3.40 Å) and four longer (3.43 Å) Pr–Cu bond lengths. There are four shorter (3.39 Å) and four longer (3.54 Å) Pr–Sn bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to four Pr and four Sn atoms. There are two shorter (2.62 Å) and two longer (2.69 Å) Cu–Sn bond lengths. In the second Cu site, Cu is bonded in a 9-coordinate geometry to four equivalent Pr and five Sn atoms. There are one shorter (2.52 Å) and four longer (2.65 Å) Cu–Sn bond lengths. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to two equivalent Pr, two equivalent Cu, and five Sn atoms. There are one shorter (2.93 Å) and four longer (3.17 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 7-coordinate geometry to two equivalent Pr and five Sn atoms. All Sn–Sn bond lengths are 3.17 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Pr and five Cu atoms. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Pr and four equivalent Cu atoms.
DOI: 10.17188/1734133
title: Materials Data on Rb2W3SeO12 by Materials Project

description: Rb2W3SeO12 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Rb–O bond lengths are 3.03 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.96 Å) and three longer (3.11 Å) Rb–O bond lengths. W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 32–46°. There are a spread of W–O bond distances ranging from 1.77–2.19 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Se–O bond lengths are 1.75 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one W6+, and one Se4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms.
DOI: 10.17188/1734134
title: Materials Data on K3AsF6 by Materials Project

description: K3AsF6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.69–2.85 Å. In the second K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.69–2.92 Å. In the third K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.67–2.85 Å. As3+ is bonded in an octahedral geometry to six F1- atoms. All As–F bond lengths are 2.08 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one As3+ atom. In the second F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one As3+ atom. In the third F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one As3+ atom.
DOI: 10.17188/1734135
title: Materials Data on GaBi2N3 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: 10.17188/1734136
title: Materials Data on Sm6Ge3S14 by Materials Project

description: Sm6Ge3S14 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Sm+2.67+ sites. In the first Sm+2.67+ site, Sm+2.67+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.85–3.13 Å. In the second Sm+2.67+ site, Sm+2.67+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.84–3.11 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.19 Å) and three longer (2.25 Å) Ge–S bond lengths. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.20 Å) and three longer (2.24 Å) Ge–S bond lengths. In the third Ge4+ site, Ge4+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.68 Å) and three longer (2.72 Å) Ge–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sm+2.67+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sm+2.67+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Sm+2.67+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Sm+2.67+ and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Sm+2.67+ and one Ge4+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Sm+2.67+ and one Ge4+ atom.
DOI: 10.17188/1734137
title: Materials Data on PaAlV2 by Materials Project

description: PaV2Al is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pa is bonded in a distorted body-centered cubic geometry to eight equivalent V and six equivalent Al atoms. All Pa–V bond lengths are 2.76 Å. All Pa–Al bond lengths are 3.19 Å. V is bonded in a body-centered cubic geometry to four equivalent Pa and four equivalent Al atoms. All V–Al bond lengths are 2.76 Å. Al is bonded in a distorted body-centered cubic geometry to six equivalent Pa and eight equivalent V atoms.
DOI: 10.17188/1734139
title: Materials Data on Cs2U(PdSe2)3 by Materials Project

description: Cs2U(PdSe2)3 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. All Cs–Se bond lengths are 3.57 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.90–4.12 Å. U4+ is bonded in a distorted pentagonal pyramidal geometry to six Se2- atoms. There are four shorter (2.82 Å) and two longer (2.85 Å) U–Se bond lengths. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four Se2- atoms. There are two shorter (2.51 Å) and two longer (2.52 Å) Pd–Se bond lengths. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent Se2- atoms. All Pd–Se bond lengths are 2.50 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Cs1+, one U4+, and two equivalent Pd2+ atoms to form a mixture of distorted corner, edge, and face-sharing SeCs3UPd2 octahedra. The corner-sharing octahedra tilt angles range from 27–83°. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three Cs1+, one U4+, and two Pd2+ atoms.
DOI: 10.17188/1734140
title: Materials Data on Hf4USi4 by Materials Project

description: UHf4Si4 crystallizes in the tetragonal P4_1 space group. The structure is three-dimensional. U is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of U–Si bond distances ranging from 2.85–3.18 Å. There are four inequivalent Hf sites. In the first Hf site, Hf is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Hf–Si bond distances ranging from 2.63–2.77 Å. In the second Hf site, Hf is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Hf–Si bond distances ranging from 2.65–2.76 Å. In the third Hf site, Hf is bonded to six Si atoms to form distorted corner-sharing HfSi6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Hf–Si bond distances ranging from 2.74–2.90 Å. In the fourth Hf site, Hf is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Hf–Si bond distances ranging from 2.76–3.15 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to one U, seven Hf, and one Si atom. The Si–Si bond length is 2.52 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to two equivalent U, six Hf, and one Si atom. The Si–Si bond length is 2.53 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to two equivalent U, six Hf, and one Si atom. In the fourth Si site, Si is bonded in a 9-coordinate geometry to two equivalent U, six Hf, and one Si atom.
DOI: 10.17188/1734141
title: Materials Data on Ce3(SiPd)4 by Materials Project

description: Ce3Pd4Si4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to four equivalent Pd and eight equivalent Si atoms to form a mixture of face and edge-sharing CeSi8Pd4 cuboctahedra. All Ce–Pd bond lengths are 3.16 Å. All Ce–Si bond lengths are 3.18 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to eight Pd and six Si atoms. There are a spread of Ce–Pd bond distances ranging from 3.18–3.31 Å. There are two shorter (3.17 Å) and four longer (3.19 Å) Ce–Si bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 3-coordinate geometry to six Ce and three Si atoms. There are two shorter (2.43 Å) and one longer (2.44 Å) Pd–Si bond lengths. In the second Pd site, Pd is bonded to four equivalent Ce and four equivalent Si atoms to form a mixture of distorted face and edge-sharing PdCe4Si4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.50 Å) Pd–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four equivalent Ce and five Pd atoms. In the second Si site, Si is bonded in a 2-coordinate geometry to six Ce, two equivalent Pd, and one Si atom. The Si–Si bond length is 2.39 Å.
DOI: 10.17188/1734142
title: Materials Data on SmYSe2 by Materials Project

description: SmYSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm is bonded to six equivalent Se atoms to form SmSe6 octahedra that share corners with six equivalent YSe6 octahedra, edges with six equivalent SmSe6 octahedra, and edges with six equivalent YSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Sm–Se bond lengths are 2.96 Å. Y is bonded to six equivalent Se atoms to form YSe6 octahedra that share corners with six equivalent SmSe6 octahedra, edges with six equivalent SmSe6 octahedra, and edges with six equivalent YSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Y–Se bond lengths are 2.88 Å. Se is bonded to three equivalent Sm and three equivalent Y atoms to form a mixture of edge and corner-sharing SeSm3Y3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1734143
title: Materials Data on EuErTl2 by Materials Project

description: ErEuTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Er–Tl bond lengths are 3.36 Å. Eu is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Eu–Tl bond lengths are 3.36 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Eu atoms.
DOI: 10.17188/1734144
title: Materials Data on Co2SiO4 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: 10.17188/1734145
title: Materials Data on Sr(RhO2)4 by Materials Project

description: Sr(RhO2)4 is pyrite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.71 Å. There are two inequivalent Rh+3.50+ sites. In the first Rh+3.50+ site, Rh+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are three shorter (2.00 Å) and three longer (2.09 Å) Rh–O bond lengths. In the second Rh+3.50+ site, Rh+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Rh–O bond distances ranging from 1.94–2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Rh+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Rh+3.50+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three equivalent Rh+3.50+ atoms. In the fourth O2- site, O2- is bonded to one Sr2+ and three equivalent Rh+3.50+ atoms to form a mixture of distorted edge and corner-sharing OSrRh3 trigonal pyramids.
DOI: 10.17188/1734146
title: Materials Data on AcPr3 by Materials Project

description: AcPr3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ac is bonded to twelve Pr atoms to form AcPr12 cuboctahedra that share corners with four equivalent AcPr12 cuboctahedra, corners with eight equivalent PrAc4Pr8 cuboctahedra, edges with eight equivalent AcPr12 cuboctahedra, edges with sixteen equivalent PrAc4Pr8 cuboctahedra, faces with four equivalent AcPr12 cuboctahedra, and faces with fourteen PrAc4Pr8 cuboctahedra. There are four shorter (3.77 Å) and eight longer (3.78 Å) Ac–Pr bond lengths. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded to four equivalent Ac and eight Pr atoms to form PrAc4Pr8 cuboctahedra that share corners with twelve equivalent PrAc4Pr8 cuboctahedra, edges with eight equivalent AcPr12 cuboctahedra, edges with sixteen PrAc4Pr8 cuboctahedra, faces with four equivalent AcPr12 cuboctahedra, and faces with fourteen PrAc4Pr8 cuboctahedra. There are four shorter (3.77 Å) and four longer (3.78 Å) Pr–Pr bond lengths. In the second Pr site, Pr is bonded to four equivalent Ac and eight equivalent Pr atoms to form PrAc4Pr8 cuboctahedra that share corners with four equivalent PrAc4Pr8 cuboctahedra, corners with eight equivalent AcPr12 cuboctahedra, edges with twenty-four PrAc4Pr8 cuboctahedra, faces with six equivalent AcPr12 cuboctahedra, and faces with twelve PrAc4Pr8 cuboctahedra.
DOI: 10.17188/1734147
title: Materials Data on Ca2CdGa by Materials Project

description: Ca2CdGa crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ca2CdGa ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a linear geometry to one Cd and one Ga atom. The Ca–Cd bond length is 3.33 Å. The Ca–Ga bond length is 2.87 Å. Cd is bonded in a linear geometry to two equivalent Ca atoms. Ga is bonded in a linear geometry to two equivalent Ca atoms.
DOI: 10.17188/1734148
title: Materials Data on Mn2CrPb2O9 by Materials Project

description: CrMn2Pb2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cr5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.64–1.70 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–2.00 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–2.01 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.34–3.23 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.59–2.98 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cr5+ and three Pb2+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr5+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cr5+ and three Pb2+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cr5+ and three Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+4.50+ and one Pb2+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+4.50+ and one Pb2+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn+4.50+ and one Pb2+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn+4.50+ and two Pb2+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.50+ and one Pb2+ atom.
DOI: 10.17188/1734149
title: Materials Data on NiTeO4 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: 10.17188/1734150
title: Materials Data on CoF3 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: 10.17188/1734151
title: Materials Data on Li2Si2NiO6 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: 10.17188/1734152
title: Materials Data on Ba2PrTaO6 by Materials Project

description: Ba2PrTaO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.32 Å. Pr3+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 15–20°. There are four shorter (2.37 Å) and two longer (2.38 Å) Pr–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent PrO6 octahedra. The corner-sharing octahedra tilt angles range from 15–20°. All Ta–O bond lengths are 2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Pr3+, and one Ta5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Pr3+, and one Ta5+ atom.
DOI: 10.17188/1734153
title: Materials Data on Ho(CuS)3 by Materials Project

description: Ho(CuS)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ho3+ is bonded to six equivalent S2- atoms to form HoS6 octahedra that share corners with twelve equivalent CuS4 tetrahedra, edges with three equivalent HoS6 octahedra, and edges with six equivalent CuS4 tetrahedra. All Ho–S bond lengths are 2.74 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent HoS6 octahedra, corners with six equivalent CuS4 tetrahedra, edges with two equivalent HoS6 octahedra, and edges with three equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–55°. There are a spread of Cu–S bond distances ranging from 2.35–2.43 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Ho3+ and four equivalent Cu1+ atoms.
DOI: 10.17188/1734154
title: Materials Data on LiCrSiO4 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: 10.17188/1734156
title: Materials Data on Y2Mg by Materials Project

description: MgY2 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two MgY2 sheets oriented in the (0, 1, 0) direction. Mg is bonded in a body-centered cubic geometry to eight equivalent Y atoms. There are a spread of Mg–Y bond distances ranging from 3.27–3.32 Å. Y is bonded in a 12-coordinate geometry to four equivalent Mg atoms.