cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1665298
title: Materials Data on U6TlF25 by Materials Project

description: U6TlF25 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. U4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of U–F bond distances ranging from 2.30–2.48 Å. Tl1+ is bonded in a distorted cuboctahedral geometry to twelve F1- atoms. There are six shorter (3.11 Å) and six longer (3.15 Å) Tl–F bond lengths. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent U4+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent U4+ atoms. In the third F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent U4+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent U4+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent U4+ and one Tl1+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent U4+ and one Tl1+ atom.
DOI: 10.17188/1665299
title: Materials Data on Pb4CN4 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: 10.17188/1665303
title: Materials Data on HoAlAu by Materials Project

description: HoAuAl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ho is bonded in a 5-coordinate geometry to five equivalent Au atoms. There are a spread of Ho–Au bond distances ranging from 3.03–3.15 Å. Au is bonded in a 9-coordinate geometry to five equivalent Ho and four equivalent Al atoms. There are a spread of Au–Al bond distances ranging from 2.63–2.75 Å. Al is bonded in a 4-coordinate geometry to four equivalent Au atoms.
DOI: 10.17188/1665304
title: Materials Data on Co3(P2O7)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: 10.17188/1665305
title: Materials Data on BaZn(SeO3)2 by Materials Project

description: BaZn(SeO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.85–3.41 Å. Zn2+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.97–2.02 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.69 Å) and two longer (1.75 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.75 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+, one Zn2+, and one Se4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Zn2+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Zn2+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Zn2+, and one Se4+ atom.
DOI: 10.17188/1665306
title: Materials Data on InPb2F7 by Materials Project

description: Pb2InF7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. In3+ is bonded in a distorted pentagonal bipyramidal geometry to seven F1- atoms. There are a spread of In–F bond distances ranging from 2.14–2.25 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Pb–F bond distances ranging from 2.50–2.96 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Pb–F bond distances ranging from 2.54–2.78 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one In3+ and three Pb2+ atoms. In the second F1- site, F1- is bonded to one In3+ and three Pb2+ atoms to form a mixture of distorted edge and corner-sharing FInPb3 tetrahedra. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one In3+ and two Pb2+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one In3+ and two Pb2+ atoms. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to one In3+ and three Pb2+ atoms. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to one In3+ and two Pb2+ atoms. In the seventh F1- site, F1- is bonded to one In3+ and three Pb2+ atoms to form a mixture of distorted edge and corner-sharing FInPb3 tetrahedra.
DOI: 10.17188/1665307
title: Materials Data on In2Sb2H16C4Se7N2 by Materials Project

description: In2Sb2Se7((CH3)2NH2)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of eight dimethylazanium molecules and two In2Sb2Se7 sheets oriented in the (1, 0, 0) direction. In each In2Sb2Se7 sheet, In3+ is bonded to four Se2- atoms to form corner-sharing InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.61–2.64 Å. Sb3+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are two shorter (2.62 Å) and one longer (2.63 Å) Sb–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a bent 120 degrees geometry to two equivalent In3+ atoms. In the second Se2- site, Se2- is bonded in an L-shaped geometry to one In3+ and one Sb3+ atom. In the third Se2- site, Se2- is bonded in an L-shaped geometry to one In3+ and one Sb3+ atom. In the fourth Se2- site, Se2- is bonded in a water-like geometry to one In3+ and one Sb3+ atom.
DOI: 10.17188/1665308
title: Materials Data on Li8V3P8O29 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: 10.17188/1665309
title: Materials Data on NaMnO2 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: 10.17188/1665310
title: Materials Data on Mg2Ga by Materials Project

description: Mg2Ga crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Mg and four equivalent Ga atoms to form a mixture of distorted edge, face, and corner-sharing MgMg2Ga4 cuboctahedra. Both Mg–Mg bond lengths are 3.06 Å. All Mg–Ga bond lengths are 3.02 Å. In the second Mg site, Mg is bonded to six equivalent Mg and six equivalent Ga atoms to form MgMg6Ga6 cuboctahedra that share corners with twelve equivalent MgMg2Ga4 cuboctahedra, edges with eighteen MgMg2Ga4 cuboctahedra, and faces with two equivalent MgMg6Ga6 cuboctahedra. All Mg–Ga bond lengths are 3.14 Å. Ga is bonded in a 12-coordinate geometry to nine Mg atoms.
DOI: 10.17188/1665311
title: Materials Data on MnWO4 by Materials Project

description: MnWO4 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There is two shorter (1.93 Å) and four longer (1.95 Å) W–O bond length. Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.12 Å) and two longer (2.67 Å) Mn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one W6+ and two equivalent Mn2+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent W6+ and one Mn2+ atom.
DOI: 10.17188/1665312
title: Materials Data on FeO2 by Materials Project

description: FeO2 is Hydrophilite-like structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Fe–O bond distances ranging from 1.92–2.10 Å. In the second Fe site, Fe is bonded to six O atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Fe–O bond distances ranging from 1.93–2.06 Å. In the third Fe site, Fe is bonded to six O atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Fe–O bond distances ranging from 1.93–2.08 Å. In the fourth Fe site, Fe is bonded to six O atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Fe–O bond distances ranging from 1.93–2.10 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the eighth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms.
DOI: 10.17188/1665313
title: Materials Data on Cu2GeS4 by Materials Project

description: Cu2GeS4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Cu2+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and corners with four equivalent GeS4 tetrahedra. All Cu–S bond lengths are 2.27 Å. Ge4+ is bonded to four equivalent S2- atoms to form GeS4 tetrahedra that share corners with eight equivalent CuS4 tetrahedra. All Ge–S bond lengths are 2.26 Å. S2- is bonded in a trigonal non-coplanar geometry to two equivalent Cu2+ and one Ge4+ atom.
DOI: 10.17188/1665314
title: Materials Data on AsSeS2(NF3)2 by Materials Project

description: Se(NS)2AsF6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight AsF6 clusters and eight Se(NS)2 clusters. In each AsF6 cluster, As2+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.82 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one As2+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In each Se(NS)2 cluster, there are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.79 Å. The N–S bond length is 1.57 Å. In the second N5+ site, N5+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.60 Å) N–S bond length. Se2- is bonded in a 1-coordinate geometry to one N5+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one N5+ atom. In the second S2- site, S2- is bonded in a distorted water-like geometry to two N5+ atoms.
DOI: 10.17188/1665315
title: Materials Data on NbGaTc2 by Materials Project

description: NbTc2Ga crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NbTc2Ga ribbons oriented in the (1, 0, 0) direction. Nb3+ is bonded in a linear geometry to two equivalent Tc3- atoms. Both Nb–Tc bond lengths are 2.24 Å. Tc3- is bonded in a linear geometry to one Nb3+ and one Ga3+ atom. The Tc–Ga bond length is 2.54 Å. Ga3+ is bonded in a linear geometry to two equivalent Tc3- atoms.
DOI: 10.17188/1665316
title: Materials Data on LiV4O10 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: 10.17188/1665317
title: Materials Data on Co(ReO6)2 by Materials Project

description: Co(ReO6)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one Co(ReO6)2 cluster. Re is bonded to four O atoms to form ReO4 tetrahedra that share a cornercorner with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Re–O bond distances ranging from 1.74–1.83 Å. Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent ReO4 tetrahedra. There is four shorter (1.77 Å) and two longer (1.92 Å) Co–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Re atom. In the second O site, O is bonded in a single-bond geometry to one Co atom. In the third O site, O is bonded in a single-bond geometry to one Re atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Re and one Co atom. In the fifth O site, O is bonded in a single-bond geometry to one Co atom. In the sixth O site, O is bonded in a single-bond geometry to one Re atom.
DOI: 10.17188/1665318
title: Materials Data on KEr(MoO4)2 by Materials Project

description: KEr(MoO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.36 Å. Er3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.27–2.71 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.79–2.42 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, two equivalent Er3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Er3+, and two equivalent Mo6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Er3+, and one Mo6+ atom.
DOI: 10.17188/1665319
title: Materials Data on MgBi2 by Materials Project

description: Bi2Mg crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Bi2Mg sheets oriented in the (0, 1, 0) direction. Mg is bonded in a 8-coordinate geometry to eight Bi atoms. There are a spread of Mg–Bi bond distances ranging from 3.20–3.40 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 10-coordinate geometry to two equivalent Mg atoms. In the second Bi site, Bi is bonded in a 6-coordinate geometry to six equivalent Mg atoms.
DOI: 10.17188/1665320
title: Materials Data on Li5Mn2P2(CO7)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: 10.17188/1665322
title: Materials Data on Sr2CuPt by Materials Project

description: Sr2PtCu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr is bonded in a body-centered cubic geometry to four equivalent Pt and four equivalent Cu atoms. All Sr–Pt bond lengths are 3.23 Å. All Sr–Cu bond lengths are 3.23 Å. Pt is bonded in a body-centered cubic geometry to eight equivalent Sr atoms. Cu is bonded in a body-centered cubic geometry to eight equivalent Sr atoms.
DOI: 10.17188/1665323
title: Materials Data on DyEr by Materials Project

description: ErDy is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Er is bonded to six equivalent Er and six equivalent Dy atoms to form ErDy6Er6 cuboctahedra that share corners with eighteen equivalent ErDy6Er6 cuboctahedra, edges with six equivalent ErDy6Er6 cuboctahedra, edges with twelve equivalent DyDy6Er6 cuboctahedra, faces with eight equivalent ErDy6Er6 cuboctahedra, and faces with twelve equivalent DyDy6Er6 cuboctahedra. All Er–Er bond lengths are 3.58 Å. All Er–Dy bond lengths are 3.51 Å. Dy is bonded to six equivalent Er and six equivalent Dy atoms to form DyDy6Er6 cuboctahedra that share corners with eighteen equivalent DyDy6Er6 cuboctahedra, edges with six equivalent DyDy6Er6 cuboctahedra, edges with twelve equivalent ErDy6Er6 cuboctahedra, faces with eight equivalent DyDy6Er6 cuboctahedra, and faces with twelve equivalent ErDy6Er6 cuboctahedra. All Dy–Dy bond lengths are 3.58 Å.
DOI: 10.17188/1665324
title: Materials Data on LiFe4(BO3)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: 10.17188/1665325
title: Materials Data on ZrCoRe by Materials Project

description: CoZrRe is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Re, and seven Co atoms. There are a spread of Zr–Zr bond distances ranging from 3.00–3.15 Å. There are a spread of Zr–Re bond distances ranging from 2.97–3.08 Å. There are a spread of Zr–Co bond distances ranging from 2.92–3.01 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to three equivalent Zr, seven Re, and five Co atoms. There are a spread of Zr–Re bond distances ranging from 2.98–3.03 Å. There are a spread of Zr–Co bond distances ranging from 2.95–3.03 Å. There are three inequivalent Re sites. In the first Re site, Re is bonded to six Zr and six Co atoms to form ReZr6Co6 cuboctahedra that share corners with four equivalent CoZr6Co2Re4 cuboctahedra, corners with fourteen ReZr6Co6 cuboctahedra, edges with six ReZr6Co6 cuboctahedra, faces with four equivalent ReZr6Co2Re4 cuboctahedra, and faces with fourteen CoZr6Co2Re4 cuboctahedra. There are four shorter (2.50 Å) and two longer (2.61 Å) Re–Co bond lengths. In the second Re site, Re is bonded to six Zr, four Re, and two equivalent Co atoms to form ReZr6Co2Re4 cuboctahedra that share corners with eight ReZr6Co6 cuboctahedra, corners with ten CoZr6Co2Re4 cuboctahedra, edges with two equivalent ReZr6Co2Re4 cuboctahedra, edges with four equivalent CoZr6Co4Re2 cuboctahedra, faces with eight CoZr6Co2Re4 cuboctahedra, and faces with ten ReZr6Co6 cuboctahedra. There are a spread of Re–Re bond distances ranging from 2.53–2.58 Å. Both Re–Co bond lengths are 2.65 Å. In the third Re site, Re is bonded to six Zr, four equivalent Re, and two equivalent Co atoms to form ReZr6Co2Re4 cuboctahedra that share corners with six ReZr6Co6 cuboctahedra, corners with twelve CoZr6Co2Re4 cuboctahedra, edges with six ReZr6Co6 cuboctahedra, faces with eight equivalent ReZr6Co2Re4 cuboctahedra, and faces with ten CoZr6Co2Re4 cuboctahedra. Both Re–Co bond lengths are 2.65 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six Zr, four Re, and two equivalent Co atoms to form CoZr6Co2Re4 cuboctahedra that share corners with four equivalent CoZr6Co4Re2 cuboctahedra, corners with eight ReZr6Co6 cuboctahedra, edges with six equivalent CoZr6Co2Re4 cuboctahedra, faces with eight CoZr6Co2Re4 cuboctahedra, and faces with twelve ReZr6Co6 cuboctahedra. Both Co–Co bond lengths are 2.51 Å. In the second Co site, Co is bonded to six Zr, two equivalent Re, and four Co atoms to form CoZr6Co4Re2 cuboctahedra that share corners with eight CoZr6Co2Re4 cuboctahedra, corners with ten ReZr6Co2Re4 cuboctahedra, edges with two equivalent CoZr6Co4Re2 cuboctahedra, edges with four equivalent ReZr6Co2Re4 cuboctahedra, faces with eight ReZr6Co6 cuboctahedra, and faces with ten CoZr6Co2Re4 cuboctahedra. There are one shorter (2.53 Å) and one longer (2.59 Å) Co–Co bond lengths.
DOI: 10.17188/1665326
title: Materials Data on Li4Mn3Cr2O10 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: 10.17188/1665327
title: Materials Data on K5V3O10 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: 10.17188/1665328
title: Materials Data on Nd2MgS4 by Materials Project

description: MgNd2S4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to eight equivalent S2- atoms. There are four shorter (2.63 Å) and four longer (3.23 Å) Mg–S bond lengths. Nd3+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Nd–S bond distances ranging from 2.78–3.20 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Mg2+ and four equivalent Nd3+ atoms.