cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1746653
title: Materials Data on YbMoO5 by Materials Project

description: YbMoO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Yb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Yb–O bond distances ranging from 2.29–2.56 Å. Mo is bonded in a distorted tetrahedral geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.76–2.38 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Yb, one Mo, and one O atom. The O–O bond length is 2.00 Å. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Yb and one Mo atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Yb and one Mo atom. In the fourth O site, O is bonded in a linear geometry to one Yb and one Mo atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Yb and one Mo atom.
DOI: 10.17188/1746654
title: Materials Data on Na4Y2(IrO4)3 by Materials Project

description: Na4Y2(IrO4)3 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with six equivalent IrO6 octahedra, edges with three equivalent IrO6 octahedra, edges with six equivalent NaO7 pentagonal bipyramids, and faces with two equivalent NaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 11°. All Na–O bond lengths are 2.46 Å. In the second Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share corners with two equivalent IrO6 octahedra, corners with two equivalent NaO7 pentagonal bipyramids, edges with four equivalent IrO6 octahedra, edges with two equivalent NaO7 pentagonal bipyramids, and edges with two equivalent NaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Na–O bond distances ranging from 2.30–2.51 Å. Y3+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are six shorter (2.34 Å) and three longer (2.77 Å) Y–O bond lengths. Ir+4.67+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with two equivalent NaO7 pentagonal bipyramids, corners with two equivalent NaO6 pentagonal pyramids, edges with two equivalent IrO6 octahedra, edges with four equivalent NaO7 pentagonal bipyramids, and an edgeedge with one NaO6 pentagonal pyramid. There are four shorter (2.00 Å) and two longer (2.04 Å) Ir–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and two equivalent Ir+4.67+ atoms to form distorted ONa4Ir2 octahedra that share corners with four equivalent ONa4Ir2 octahedra, corners with four equivalent ONa2Y2Ir trigonal bipyramids, edges with two equivalent ONa4Ir2 octahedra, edges with four equivalent ONa2Y2Ir trigonal bipyramids, and faces with two equivalent ONa4Ir2 octahedra. The corner-sharing octahedral tilt angles are 45°. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two equivalent Y3+, and two equivalent Ir+4.67+ atoms. In the third O2- site, O2- is bonded to two equivalent Na1+, two equivalent Y3+, and one Ir+4.67+ atom to form distorted ONa2Y2Ir trigonal bipyramids that share corners with two equivalent ONa4Ir2 octahedra, corners with seven equivalent ONa2Y2Ir trigonal bipyramids, edges with two equivalent ONa4Ir2 octahedra, and edges with five equivalent ONa2Y2Ir trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°.
DOI: 10.17188/1746655
title: Materials Data on Rb2Pd3S4 by Materials Project

description: Rb2Pd3S4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Rb–S bond distances ranging from 3.64–3.71 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Pd–S bond lengths are 2.38 Å. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. There are two shorter (2.37 Å) and two longer (2.38 Å) Pd–S bond lengths. S2- is bonded in a 7-coordinate geometry to four equivalent Rb1+ and three Pd2+ atoms.
DOI: 10.17188/1746657
title: Materials Data on NiSeS by Materials Project

description: NiSSe is Pyrite-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Ni4+ is bonded to three equivalent Se2- and three equivalent S2- atoms to form NiSe3S3 octahedra that share corners with twelve equivalent NiSe3S3 octahedra, corners with three equivalent SeNi3S tetrahedra, and corners with three equivalent SNi3Se tetrahedra. The corner-sharing octahedral tilt angles are 64°. All Ni–Se bond lengths are 2.47 Å. All Ni–S bond lengths are 2.37 Å. Se2- is bonded to three equivalent Ni4+ and one S2- atom to form distorted SeNi3S tetrahedra that share corners with three equivalent NiSe3S3 octahedra, corners with six equivalent SeNi3S tetrahedra, and corners with nine equivalent SNi3Se tetrahedra. The corner-sharing octahedral tilt angles are 78°. The Se–S bond length is 2.32 Å. S2- is bonded to three equivalent Ni4+ and one Se2- atom to form distorted SNi3Se tetrahedra that share corners with three equivalent NiSe3S3 octahedra, corners with six equivalent SNi3Se tetrahedra, and corners with nine equivalent SeNi3S tetrahedra. The corner-sharing octahedral tilt angles are 78°.
DOI: 10.17188/1746658
title: Materials Data on RbMg2 by Materials Project

description: RbMg2 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one RbMg2 sheet oriented in the (0, 0, 1) direction. Rb is bonded in a 8-coordinate geometry to two equivalent Rb and four Mg atoms. Both Rb–Rb bond lengths are 3.85 Å. There are two shorter (4.04 Å) and two longer (4.13 Å) Rb–Mg bond lengths. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Rb and six equivalent Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.09–3.15 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Rb and eight Mg atoms. Both Mg–Mg bond lengths are 3.33 Å.
DOI: 10.17188/1746659
title: Materials Data on Sc2TlAu by Materials Project

description: Sc2AuTl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sc2AuTl ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to one Au and one Tl atom. The Sc–Au bond length is 2.67 Å. The Sc–Tl bond length is 2.92 Å. Au is bonded in a linear geometry to two equivalent Sc atoms. Tl is bonded in a linear geometry to two equivalent Sc atoms.
DOI: 10.17188/1746660
title: Materials Data on TmNiSn by Materials Project

description: TmNiSn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tm is bonded in a 12-coordinate geometry to six equivalent Ni and six equivalent Sn atoms. There are a spread of Tm–Ni bond distances ranging from 3.01–3.28 Å. There are a spread of Tm–Sn bond distances ranging from 3.09–3.19 Å. Ni is bonded in a 10-coordinate geometry to six equivalent Tm and four equivalent Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.57–2.73 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Tm and four equivalent Ni atoms.
DOI: 10.17188/1746661
title: Materials Data on K2V4Zn5O20 by Materials Project

description: K2V4Zn5O20 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.88–3.38 Å. There are two inequivalent V sites. In the first V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with four equivalent ZnO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of V–O bond distances ranging from 1.70–1.81 Å. In the second V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with six ZnO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of V–O bond distances ranging from 1.73–1.79 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with four VO4 tetrahedra and edges with three ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.96–2.32 Å. In the second Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with four equivalent VO4 tetrahedra and edges with four equivalent ZnO6 octahedra. There are two shorter (1.92 Å) and four longer (2.23 Å) Zn–O bond lengths. There are eight inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Zn atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent K atoms. In the third O site, O is bonded in a linear geometry to one K and two V atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three Zn atoms. In the fifth O site, O is bonded in a 4-coordinate geometry to one K, one V, and two Zn atoms. In the sixth O site, O is bonded in a 4-coordinate geometry to one K, one V, and two equivalent Zn atoms. In the seventh O site, O is bonded in a 4-coordinate geometry to one K, one V, and two equivalent Zn atoms. In the eighth O site, O is bonded in a 3-coordinate geometry to one K, one V, and one Zn atom.
DOI: 10.17188/1746662
title: Materials Data on Si by Materials Project

description: Si is Theoretical Carbon Structure-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Si sites. In the first Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.35–2.39 Å. In the second Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are two shorter (2.36 Å) and one longer (2.39 Å) Si–Si bond lengths. In the third Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. The Si–Si bond length is 2.37 Å.
DOI: 10.17188/1746663
title: Materials Data on La15Cd2Rh5 by Materials Project

description: La15Rh5Cd2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are twelve inequivalent La sites. In the first La site, La is bonded in a distorted water-like geometry to two equivalent Rh atoms. Both La–Rh bond lengths are 2.92 Å. In the second La site, La is bonded in a 3-coordinate geometry to three Rh and three Cd atoms. There are two shorter (2.95 Å) and one longer (2.99 Å) La–Rh bond lengths. There are two shorter (3.59 Å) and one longer (3.64 Å) La–Cd bond lengths. In the third La site, La is bonded in a distorted water-like geometry to four Rh and one Cd atom. There are two shorter (2.89 Å) and two longer (3.70 Å) La–Rh bond lengths. The La–Cd bond length is 3.46 Å. In the fourth La site, La is bonded in a 3-coordinate geometry to two equivalent Rh and one Cd atom. Both La–Rh bond lengths are 3.65 Å. The La–Cd bond length is 3.49 Å. In the fifth La site, La is bonded in a 4-coordinate geometry to two Rh and two equivalent Cd atoms. There are one shorter (3.42 Å) and one longer (3.67 Å) La–Rh bond lengths. Both La–Cd bond lengths are 3.49 Å. In the sixth La site, La is bonded in a distorted bent 150 degrees geometry to two equivalent Rh and two Cd atoms. Both La–Rh bond lengths are 2.91 Å. There are one shorter (3.73 Å) and one longer (3.79 Å) La–Cd bond lengths. In the seventh La site, La is bonded in a 3-coordinate geometry to three Rh atoms. There are two shorter (3.02 Å) and one longer (3.07 Å) La–Rh bond lengths. In the eighth La site, La is bonded in a distorted bent 150 degrees geometry to two Rh and two equivalent Cd atoms. There are one shorter (2.85 Å) and one longer (2.92 Å) La–Rh bond lengths. Both La–Cd bond lengths are 3.73 Å. In the ninth La site, La is bonded in a 3-coordinate geometry to three Rh atoms. There are two shorter (2.95 Å) and one longer (3.22 Å) La–Rh bond lengths. In the tenth La site, La is bonded in a 3-coordinate geometry to three equivalent Rh atoms. All La–Rh bond lengths are 3.00 Å. In the eleventh La site, La is bonded in a 3-coordinate geometry to three equivalent Rh and three equivalent Cd atoms. All La–Rh bond lengths are 2.94 Å. All La–Cd bond lengths are 3.59 Å. In the twelfth La site, La is bonded in a 3-coordinate geometry to three equivalent Rh atoms. All La–Rh bond lengths are 2.99 Å. There are four inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to six La atoms. In the second Rh site, Rh is bonded in a 9-coordinate geometry to nine La atoms. In the third Rh site, Rh is bonded in a 6-coordinate geometry to eight La atoms. In the fourth Rh site, Rh is bonded in a 6-coordinate geometry to nine La atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to nine La and three equivalent Cd atoms to form face-sharing CdLa9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.18 Å. In the second Cd site, Cd is bonded to nine La and three Cd atoms to form a mixture of distorted corner and face-sharing CdLa9Cd3 cuboctahedra. Both Cd–Cd bond lengths are 3.23 Å.
DOI: 10.17188/1746664
title: Materials Data on ScMnAu2 by Materials Project

description: ScMnAu2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ScMnAu2 ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to two equivalent Au atoms. Both Sc–Au bond lengths are 2.73 Å. Mn is bonded in a linear geometry to two equivalent Au atoms. Both Mn–Au bond lengths are 2.71 Å. Au is bonded in a linear geometry to one Sc and one Mn atom.
DOI: 10.17188/1746666
title: Materials Data on Rb6CdO4 by Materials Project

description: Rb6CdO4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.28 Å. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.81–3.07 Å. Cd2+ is bonded in a tetrahedral geometry to four O2- atoms. There are one shorter (2.24 Å) and three longer (2.33 Å) Cd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to six Rb1+ and one Cd2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to seven Rb1+ and one Cd2+ atom.
DOI: 10.17188/1746667
title: Materials Data on Mn(BH4)2 by Materials Project

description: Mn(BH4)2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional and consists of two Mn(BH4)2 frameworks. Mn2+ is bonded in a 8-coordinate geometry to eight H+0.50+ atoms. There are a spread of Mn–H bond distances ranging from 2.04–2.22 Å. B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is two shorter (1.23 Å) and two longer (1.24 Å) B–H bond length. There are four inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Mn2+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Mn2+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Mn2+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Mn2+ and one B3- atom.
DOI: 10.17188/1746668
title: Materials Data on BaVN2 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: 10.17188/1746669
title: Materials Data on NdIr3 by Materials Project

description: NdIr3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to twelve Ir atoms. There are a spread of Nd–Ir bond distances ranging from 3.11–3.39 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to eighteen Ir atoms. There are six shorter (3.11 Å) and twelve longer (3.44 Å) Nd–Ir bond lengths. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded to five Nd and seven Ir atoms to form a mixture of edge, face, and corner-sharing IrNd5Ir7 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.63–2.76 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent Nd and six equivalent Ir atoms. In the third Ir site, Ir is bonded to six equivalent Nd and six equivalent Ir atoms to form IrNd6Ir6 cuboctahedra that share corners with twelve equivalent IrNd5Ir7 cuboctahedra, edges with six equivalent IrNd6Ir6 cuboctahedra, and faces with eighteen equivalent IrNd5Ir7 cuboctahedra.
DOI: 10.17188/1746670
title: Materials Data on Ba4ZrNb9O18 by Materials Project

description: Ba4ZrNb9O18 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eight equivalent BaO12 cuboctahedra, faces with five equivalent BaO12 cuboctahedra, faces with two equivalent ZrO6 octahedra, faces with two equivalent NbO6 octahedra, and faces with four NbO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.91–3.00 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with four equivalent NbO6 octahedra, corners with two equivalent NbO5 square pyramids, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.07 Å) and four longer (2.17 Å) Zr–O bond lengths. There are four inequivalent Nb+2.67+ sites. In the first Nb+2.67+ site, Nb+2.67+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one ZrO6 octahedra, corners with four equivalent NbO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.12 Å) and one longer (2.14 Å) Nb–O bond lengths. In the second Nb+2.67+ site, Nb+2.67+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with four equivalent NbO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.12 Å) and one longer (2.20 Å) Nb–O bond lengths. In the third Nb+2.67+ site, Nb+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.12 Å) and two longer (2.14 Å) Nb–O bond lengths. In the fourth Nb+2.67+ site, Nb+2.67+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent ZrO6 octahedra, corners with two equivalent NbO5 square pyramids, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.01 Å) and four longer (2.07 Å) Nb–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Zr4+, and one Nb+2.67+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Nb+2.67+ atoms. In the third O2- site, O2- is bonded in a square co-planar geometry to four equivalent Nb+2.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Nb+2.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Zr4+, and one Nb+2.67+ atom.
DOI: 10.17188/1746671
title: Materials Data on NaVSiCO7 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: 10.17188/1746672
title: Materials Data on FeCu3S8 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: 10.17188/1746673
title: Materials Data on Nd5Mg41 by Materials Project

description: Mg41Nd5 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and three Nd atoms. There are a spread of Mg–Mg bond distances ranging from 2.96–3.54 Å. There are a spread of Mg–Nd bond distances ranging from 3.49–3.97 Å. In the second Mg site, Mg is bonded in a distorted body-centered cubic geometry to eight equivalent Mg atoms. In the third Mg site, Mg is bonded to ten Mg and two equivalent Nd atoms to form a mixture of face and corner-sharing MgNd2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.97–3.25 Å. Both Mg–Nd bond lengths are 3.72 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg and two equivalent Nd atoms. There are a spread of Mg–Mg bond distances ranging from 3.03–3.51 Å. There are one shorter (3.65 Å) and one longer (3.69 Å) Mg–Nd bond lengths. In the fifth Mg site, Mg is bonded in a 10-coordinate geometry to nine Mg and one Nd atom. There are a spread of Mg–Mg bond distances ranging from 2.88–3.29 Å. The Mg–Nd bond length is 3.63 Å. In the sixth Mg site, Mg is bonded in a 10-coordinate geometry to twelve Mg and two Nd atoms. There are a spread of Mg–Mg bond distances ranging from 3.10–3.22 Å. There are one shorter (3.48 Å) and one longer (3.72 Å) Mg–Nd bond lengths. In the seventh Mg site, Mg is bonded to ten Mg and two equivalent Nd atoms to form a mixture of distorted face and corner-sharing MgNd2Mg10 cuboctahedra. Both Mg–Mg bond lengths are 3.24 Å. There are one shorter (3.39 Å) and one longer (3.47 Å) Mg–Nd bond lengths. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg and two Nd atoms. The Mg–Mg bond length is 3.07 Å. There are one shorter (3.73 Å) and one longer (3.77 Å) Mg–Nd bond lengths. There are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to twenty Mg atoms. In the second Nd site, Nd is bonded in a 12-coordinate geometry to sixteen Mg atoms.