cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1740964
title: Materials Data on CrN2 by Materials Project

description: CrN2 is Keatite-like structured and crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. there are three inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.72–1.74 Å. In the second Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There is one shorter (1.72 Å) and three longer (1.73 Å) Cr–N bond length. In the third Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There is two shorter (1.72 Å) and two longer (1.74 Å) Cr–N bond length. There are seven inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to two equivalent Cr6+ atoms. In the third N3- site, N3- is bonded in a linear geometry to two equivalent Cr6+ atoms. In the fourth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the fifth N3- site, N3- is bonded in a bent 150 degrees geometry to two equivalent Cr6+ atoms. In the sixth N3- site, N3- is bonded in a bent 150 degrees geometry to two equivalent Cr6+ atoms. In the seventh N3- site, N3- is bonded in a linear geometry to two equivalent Cr6+ atoms.
DOI: 10.17188/1740965
title: Materials Data on Cs9Fe2S7 by Materials Project

description: Cs9Fe2S7 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are five inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Cs–S bond distances ranging from 3.29–3.59 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (3.63 Å) and three longer (3.68 Å) Cs–S bond lengths. In the third Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Cs–S bond distances ranging from 3.67–3.84 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three equivalent S2- atoms. All Cs–S bond lengths are 3.56 Å. In the fifth Cs1+ site, Cs1+ is bonded to six S2- atoms to form distorted CsS6 octahedra that share corners with three equivalent FeS4 tetrahedra. There are three shorter (3.61 Å) and three longer (3.91 Å) Cs–S bond lengths. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Fe–S bond lengths are 2.26 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with three equivalent CsS6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are three shorter (2.32 Å) and one longer (2.37 Å) Fe–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to six Cs1+ and one Fe+2.50+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to seven Cs1+ and one Fe+2.50+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to six Cs1+ and one Fe+2.50+ atom.
DOI: 10.17188/1740966
title: Materials Data on Ca2Bi3(PO4)3 by Materials Project

description: Ca2Bi3(PO4)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.85 Å. Bi+1.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.45–2.78 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+, one Bi+1.67+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, two equivalent Bi+1.67+, and one P5+ atom.
DOI: 10.17188/1740967
title: Materials Data on DyAu6 by Materials Project

description: Au6Dy crystallizes in the tetragonal P4_2/ncm space group. The structure is three-dimensional. Dy3+ is bonded in a 5-coordinate geometry to fifteen Au+0.50- atoms. There are a spread of Dy–Au bond distances ranging from 3.03–3.48 Å. There are five inequivalent Au+0.50- sites. In the first Au+0.50- site, Au+0.50- is bonded in a 2-coordinate geometry to three equivalent Dy3+ and five Au+0.50- atoms. There are a spread of Au–Au bond distances ranging from 2.81–3.15 Å. In the second Au+0.50- site, Au+0.50- is bonded in a distorted bent 120 degrees geometry to three equivalent Dy3+ and four Au+0.50- atoms. There are a spread of Au–Au bond distances ranging from 2.89–2.94 Å. In the third Au+0.50- site, Au+0.50- is bonded in a 10-coordinate geometry to two equivalent Dy3+ and eight Au+0.50- atoms. In the fourth Au+0.50- site, Au+0.50- is bonded in a distorted linear geometry to two equivalent Dy3+ and four equivalent Au+0.50- atoms. All Au–Au bond lengths are 2.86 Å. In the fifth Au+0.50- site, Au+0.50- is bonded in a 12-coordinate geometry to two equivalent Dy3+ and ten Au+0.50- atoms. There are a spread of Au–Au bond distances ranging from 2.87–3.10 Å.
DOI: 10.17188/1740968
title: Materials Data on Li2MnV3O8 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: 10.17188/1740969
title: Materials Data on Re2Cl5O4 by Materials Project

description: ReO3ClReOCl4 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one ReO3Cl cluster and one ReOCl4 cluster. In the ReO3Cl cluster, Re+6.50+ is bonded in a tetrahedral geometry to three O2- and one Cl1- atom. There is two shorter (1.72 Å) and one longer (1.73 Å) Re–O bond length. The Re–Cl bond length is 2.22 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re+6.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re+6.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re+6.50+ atom. Cl1- is bonded in a single-bond geometry to one Re+6.50+ atom. In the ReOCl4 cluster, Re+6.50+ is bonded in a 5-coordinate geometry to one O2- and four Cl1- atoms. The Re–O bond length is 1.69 Å. All Re–Cl bond lengths are 2.29 Å. O2- is bonded in a single-bond geometry to one Re+6.50+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Re+6.50+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Re+6.50+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re+6.50+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re+6.50+ atom.
DOI: 10.17188/1740971
title: Materials Data on CaTl2Pb by Materials Project

description: CaTl2Pb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CaTl2Pb ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a linear geometry to two equivalent Tl atoms. Both Ca–Tl bond lengths are 3.32 Å. Tl is bonded in a linear geometry to one Ca and one Pb atom. The Tl–Pb bond length is 2.92 Å. Pb is bonded in a linear geometry to two equivalent Tl atoms.
DOI: 10.17188/1740972
title: Materials Data on MnGe3 by Materials Project

description: MnGe3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mn is bonded to twelve equivalent Ge atoms to form MnGe12 cuboctahedra that share corners with twelve equivalent MnGe12 cuboctahedra, edges with twenty-four equivalent GeMn4Ge8 cuboctahedra, faces with six equivalent MnGe12 cuboctahedra, and faces with twelve equivalent GeMn4Ge8 cuboctahedra. All Mn–Ge bond lengths are 2.82 Å. Ge is bonded to four equivalent Mn and eight equivalent Ge atoms to form distorted GeMn4Ge8 cuboctahedra that share corners with twelve equivalent GeMn4Ge8 cuboctahedra, edges with eight equivalent MnGe12 cuboctahedra, edges with sixteen equivalent GeMn4Ge8 cuboctahedra, faces with four equivalent MnGe12 cuboctahedra, and faces with fourteen equivalent GeMn4Ge8 cuboctahedra. All Ge–Ge bond lengths are 2.82 Å.
DOI: 10.17188/1740973
title: Materials Data on LuMnO3 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: 10.17188/1740975
title: Materials Data on Na2InCuF6 by Materials Project

description: Na2CuInF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent F1- atoms to form NaF12 cuboctahedra that share corners with twelve equivalent NaF12 cuboctahedra, faces with six equivalent NaF12 cuboctahedra, faces with four equivalent CuF6 octahedra, and faces with four equivalent InF6 octahedra. All Na–F bond lengths are 3.01 Å. Cu1+ is bonded to six equivalent F1- atoms to form CuF6 octahedra that share corners with six equivalent InF6 octahedra and faces with eight equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–F bond lengths are 2.13 Å. In3+ is bonded to six equivalent F1- atoms to form InF6 octahedra that share corners with six equivalent CuF6 octahedra and faces with eight equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–F bond lengths are 2.12 Å. F1- is bonded in a linear geometry to four equivalent Na1+, one Cu1+, and one In3+ atom.
DOI: 10.17188/1740976
title: Materials Data on Ba(CuO)4 by Materials Project

description: Ba(CuO)4 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. All Ba–O bond lengths are 2.81 Å. There are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.80 Å. In the second Cu+1.50+ site, Cu+1.50+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.80 Å. O2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two Cu+1.50+ atoms.
DOI: 10.17188/1740977
title: Materials Data on Pm2InSn by Materials Project

description: Pm2InSn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a body-centered cubic geometry to four equivalent In and four equivalent Sn atoms. All Pm–In bond lengths are 3.34 Å. All Pm–Sn bond lengths are 3.34 Å. In is bonded in a body-centered cubic geometry to eight equivalent Pm atoms. Sn is bonded in a body-centered cubic geometry to eight equivalent Pm atoms.
DOI: 10.17188/1740978
title: Materials Data on U(NF2)4 by Materials Project

description: UF6N2(NF)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight ammonia molecules, eight monofluoroamine molecules, and four uranium hexafluoride molecules.
DOI: 10.17188/1740979
title: Materials Data on Li3Mn(CoO3)2 by Materials Project

description: Li3Mn(CoO3)2 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 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 MnO6 octahedra, corners with four equivalent CoO6 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 4–8°. There are a spread of Li–O bond distances ranging from 2.09–2.28 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Li–O bond distances ranging from 2.10–2.27 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Mn–O bond distances ranging from 1.95–2.31 Å. Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 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 4–7°. There are a spread of Co–O bond distances ranging from 1.91–2.30 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 0–1°. In the second 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 0–2°. In the third 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 0–2°.
DOI: 10.17188/1740980
title: Materials Data on Li5V3P8O29 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: 10.17188/1740981
title: Materials Data on Zn(BiO2)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1740983
title: Materials Data on Li4Cr3FeO8 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: 10.17188/1740984
title: Materials Data on H20SN8O13 by Materials Project

description: (NH4)4NH4SO4(NO3)3 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of eight ammonium molecules, two azanium;sulfuric acid molecules, and six nitric acid molecules.
DOI: 10.17188/1740985
title: Materials Data on V3Zn2O8 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: 10.17188/1740986
title: Materials Data on Cr2B2Ir by Materials Project

description: Cr2IrB2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 4-coordinate geometry to five B atoms. There are a spread of Cr–B bond distances ranging from 2.13–2.60 Å. In the second Cr site, Cr is bonded in a 6-coordinate geometry to seven B atoms. There are a spread of Cr–B bond distances ranging from 2.15–2.57 Å. Ir is bonded in a 3-coordinate geometry to three B atoms. There are two shorter (2.13 Å) and one longer (2.30 Å) Ir–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to six Cr, one Ir, and two B atoms. There is one shorter (1.78 Å) and one longer (1.81 Å) B–B bond length. In the second B site, B is bonded in a 9-coordinate geometry to six Cr, two equivalent Ir, and one B atom.
DOI: 10.17188/1740987
title: Materials Data on SrNdGaCuO5 by Materials Project

description: SrNdCuGaO5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.92 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.97 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent CuO6 octahedra and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Cu–O bond distances ranging from 1.93–2.57 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Ga–O bond distances ranging from 1.84–1.93 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Ga–O bond distances ranging from 1.84–1.96 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two Ga3+ atoms. In the second O2- site, O2- is bonded to two equivalent Sr2+ and two Ga3+ atoms to form distorted corner-sharing OSr2Ga2 tetrahedra. The corner-sharing octahedra tilt angles range from 22–71°. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Nd3+, one Cu2+, and one Ga3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two equivalent Nd3+, one Cu2+, and one Ga3+ atom. In the fifth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Nd3+, and two equivalent Cu2+ atoms to form distorted OSr2Nd2Cu2 octahedra that share corners with two equivalent OSr2Nd2Cu2 octahedra, corners with two equivalent OSr2Ga2 tetrahedra, edges with two equivalent OSr2Nd2Cu2 octahedra, and faces with four equivalent OSr2Nd2Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the sixth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Nd3+, and two equivalent Cu2+ atoms to form distorted OSr2Nd2Cu2 octahedra that share corners with two equivalent OSr2Nd2Cu2 octahedra, corners with two equivalent OSr2Ga2 tetrahedra, edges with two equivalent OSr2Nd2Cu2 octahedra, and faces with four equivalent OSr2Nd2Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°.
DOI: 10.17188/1740988
title: Materials Data on Mg(BrO3)2 by Materials Project

description: Mg(O3Br)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Mg(O3Br)2 sheet oriented in the (0, 0, 1) direction. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.05 Å) and four longer (2.15 Å) Mg–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one Br5+ atom. The O–Br bond length is 1.68 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one Br5+ atom. The O–Br bond length is 1.67 Å. Br5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms.
DOI: 10.17188/1740990
title: Materials Data on Li6Mn2OF11 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: 10.17188/1740991
title: Materials Data on Li2YbTl by Materials Project

description: Li2YbTl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to four equivalent Yb and four equivalent Tl atoms. All Li–Yb bond lengths are 3.06 Å. All Li–Tl bond lengths are 3.06 Å. Yb is bonded in a distorted body-centered cubic geometry to eight equivalent Li and six equivalent Tl atoms. All Yb–Tl bond lengths are 3.53 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Li and six equivalent Yb atoms.
DOI: 10.17188/1740992
title: Materials Data on Cs4FeO3 by Materials Project

description: Cs4FeO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.89–3.36 Å. In the second Cs1+ site, Cs1+ is bonded to four O2- atoms to form distorted edge-sharing CsO4 trigonal pyramids. There are a spread of Cs–O bond distances ranging from 2.95–3.36 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.47 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.99–3.52 Å. Fe2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.90–1.94 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Fe2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Fe2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to six Cs1+ and one Fe2+ atom.
DOI: 10.17188/1740993
title: Materials Data on Nd2MgSe4 by Materials Project

description: MgNd2Se4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent Se2- atoms to form MgSe4 tetrahedra that share corners with twelve equivalent NdSe6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Mg–Se bond lengths are 2.66 Å. Nd3+ is bonded to six equivalent Se2- atoms to form NdSe6 octahedra that share corners with six equivalent MgSe4 tetrahedra and edges with six equivalent NdSe6 octahedra. All Nd–Se bond lengths are 2.97 Å. Se2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three equivalent Nd3+ atoms.