cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1745677
title: Materials Data on YbCe3 by Materials Project

description: YbCe3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Yb is bonded to twelve Ce atoms to form YbCe12 cuboctahedra that share corners with six equivalent YbCe12 cuboctahedra, corners with twelve CeYb4Ce8 cuboctahedra, edges with eighteen CeYb4Ce8 cuboctahedra, faces with eight equivalent YbCe12 cuboctahedra, and faces with twelve CeYb4Ce8 cuboctahedra. There are six shorter (3.55 Å) and six longer (3.57 Å) Yb–Ce bond lengths. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded to four equivalent Yb and eight Ce atoms to form CeYb4Ce8 cuboctahedra that share corners with four equivalent YbCe12 cuboctahedra, corners with fourteen equivalent CeYb4Ce8 cuboctahedra, edges with six equivalent YbCe12 cuboctahedra, edges with twelve CeYb4Ce8 cuboctahedra, faces with four equivalent YbCe12 cuboctahedra, and faces with sixteen CeYb4Ce8 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.41–3.71 Å. In the second Ce site, Ce is bonded to four equivalent Yb and eight Ce atoms to form CeYb4Ce8 cuboctahedra that share corners with four equivalent YbCe12 cuboctahedra, corners with fourteen CeYb4Ce8 cuboctahedra, edges with six equivalent YbCe12 cuboctahedra, edges with twelve CeYb4Ce8 cuboctahedra, faces with four equivalent YbCe12 cuboctahedra, and faces with sixteen CeYb4Ce8 cuboctahedra. There are one shorter (3.41 Å) and one longer (3.71 Å) Ce–Ce bond lengths.
DOI: 10.17188/1745679
title: Materials Data on U2TiH3 by Materials Project

description: U2TiH3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. U is bonded in a 6-coordinate geometry to six equivalent H atoms. All U–H bond lengths are 2.30 Å. Ti is bonded in a hexagonal planar geometry to six equivalent H atoms. All Ti–H bond lengths are 2.37 Å. H is bonded to four equivalent U and two equivalent Ti atoms to form a mixture of corner, edge, and face-sharing HU4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1745680
title: Materials Data on Cs2In(IO3)6 by Materials Project

description: Cs2In(O3I)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Cs–O bond distances ranging from 3.09–3.32 Å. In is bonded in an octahedral geometry to six O atoms. There are four shorter (2.17 Å) and two longer (2.18 Å) In–O bond lengths. There are nine inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Cs, one In, and one I atom. The O–I bond length is 1.85 Å. In the second O site, O is bonded in a distorted single-bond geometry to one Cs and one I atom. The O–I bond length is 1.83 Å. In the third O site, O is bonded in a distorted single-bond geometry to one Cs and one I atom. The O–I bond length is 1.82 Å. In the fourth O site, O is bonded in a 3-coordinate geometry to one Cs, one In, and one I atom. The O–I bond length is 1.86 Å. In the fifth O site, O is bonded in a distorted single-bond geometry to one Cs and one I atom. The O–I bond length is 1.83 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to one Cs and one I atom. The O–I bond length is 1.82 Å. In the seventh O site, O is bonded in a 3-coordinate geometry to one Cs, one In, and one I atom. The O–I bond length is 1.86 Å. In the eighth O site, O is bonded in a distorted single-bond geometry to one Cs and one I atom. The O–I bond length is 1.82 Å. In the ninth O site, O is bonded in a distorted single-bond geometry to one Cs and one I atom. The O–I bond length is 1.84 Å. There are three inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three O atoms. In the second I site, I is bonded in a 3-coordinate geometry to three O atoms. In the third I site, I is bonded in a 3-coordinate geometry to three O atoms.
DOI: 10.17188/1745681
title: Materials Data on Ba2Ti4Tl2Zn3O12 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: 10.17188/1745682
title: Materials Data on KCoPO4 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: 10.17188/1745684
title: Materials Data on YbCeCu2 by Materials Project

description: YbCeCu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Yb–Cu bond lengths are 3.00 Å. Ce is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Ce–Cu bond lengths are 3.00 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Yb and four equivalent Ce atoms.
DOI: 10.17188/1745685
title: Materials Data on Mn3(O2F)2 by Materials Project

description: Mn3(O2F)2 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ is bonded to four O2- and two equivalent F1- atoms to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Mn–O bond distances ranging from 1.90–1.97 Å. There are one shorter (2.03 Å) and one longer (2.06 Å) Mn–F bond lengths. In the second Mn+3.33+ site, Mn+3.33+ is bonded to four equivalent O2- and two equivalent F1- atoms to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are two shorter (2.00 Å) and two longer (2.02 Å) Mn–O bond lengths. Both Mn–F bond lengths are 2.12 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.33+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Mn+3.33+ atoms. F1- is bonded in a 3-coordinate geometry to three Mn+3.33+ atoms.
DOI: 10.17188/1745686
title: Materials Data on Pr by Materials Project

description: Pr is Magnesium structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Pr is bonded to twelve equivalent Pr atoms to form a mixture of edge, face, and corner-sharing PrPr12 cuboctahedra. There are a spread of Pr–Pr bond distances ranging from 3.67–3.77 Å.
DOI: 10.17188/1745687
title: Materials Data on Yb2GeAu by Materials Project

description: Yb2AuGe is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to four equivalent Au and four equivalent Ge atoms. All Yb–Au bond lengths are 3.09 Å. All Yb–Ge bond lengths are 3.09 Å. Au is bonded in a body-centered cubic geometry to eight equivalent Yb atoms. Ge is bonded in a body-centered cubic geometry to eight equivalent Yb atoms.
DOI: 10.17188/1745688
title: Materials Data on Tm2B6Os by Materials Project

description: Tm2OsB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 12-coordinate geometry to fourteen B2- atoms. There are a spread of Tm–B bond distances ranging from 2.70–2.79 Å. In the second Tm3+ site, Tm3+ is bonded to twelve B2- atoms to form a mixture of face and edge-sharing TmB12 cuboctahedra. There are a spread of Tm–B bond distances ranging from 2.57–2.60 Å. Os6+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are a spread of Os–B bond distances ranging from 2.33–2.39 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to four equivalent Tm3+, two equivalent Os6+, and three B2- atoms. There are a spread of B–B bond distances ranging from 1.78–1.81 Å. In the second B2- site, B2- is bonded in a 9-coordinate geometry to four Tm3+, two equivalent Os6+, and three B2- atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) B–B bond length. In the third B2- site, B2- is bonded in a 9-coordinate geometry to four Tm3+, two equivalent Os6+, and three B2- atoms. There is one shorter (1.73 Å) and one longer (1.84 Å) B–B bond length. In the fourth B2- site, B2- is bonded in a 9-coordinate geometry to four Tm3+, two equivalent Os6+, and three B2- atoms. Both B–B bond lengths are 1.79 Å. In the fifth B2- site, B2- is bonded in a 9-coordinate geometry to four Tm3+, two equivalent Os6+, and three B2- atoms. In the sixth B2- site, B2- is bonded in a 9-coordinate geometry to six Tm3+ and three B2- atoms. The B–B bond length is 2.10 Å.
DOI: 10.17188/1745689
title: Materials Data on Mn3In8N9 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: 10.17188/1745690
title: Materials Data on Be2CoN2(O3F4)2 by Materials Project

description: (BeNF4)2CoO6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two cobalt;hexahydrate molecules and four BeNF4 clusters. In each BeNF4 cluster, Be is bonded in a distorted trigonal non-coplanar geometry to three F atoms. There is two shorter (1.41 Å) and one longer (1.80 Å) Be–F bond length. N is bonded in a water-like geometry to two F atoms. There is one shorter (1.33 Å) and one longer (1.49 Å) N–F bond length. There are four inequivalent F sites. In the first F site, F is bonded in a bent 120 degrees geometry to one Be and one N atom. In the second F site, F is bonded in a single-bond geometry to one N atom. In the third F site, F is bonded in a single-bond geometry to one Be atom. In the fourth F site, F is bonded in a single-bond geometry to one Be atom.
DOI: 10.17188/1745691
title: Materials Data on RbV2I3O13 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: 10.17188/1745692
title: Materials Data on Li3FeSiO5 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: 10.17188/1745693
title: Materials Data on Fe5O3F7 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: 10.17188/1745694
title: Materials Data on Ga2Cu3(SeO3)6 by Materials Project

description: Cu3Ga2(SeO3)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.98–2.40 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share a cornercorner with one CuO6 octahedra, an edgeedge with one CuO6 octahedra, and an edgeedge with one GaO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cu–O bond distances ranging from 1.96–2.27 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Ga–O bond distances ranging from 1.95–2.12 Å. There are three inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.78 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.79 Å) Se–O bond length. In the third Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.75 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+, one Ga3+, and one Se4+ atom. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Cu2+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga3+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one Se4+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+, one Ga3+, and one Se4+ atom.
DOI: 10.17188/1745695
title: Materials Data on Cd3(InSe3)2 by Materials Project

description: Cd3(InSe3)2 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with four InSe4 tetrahedra and corners with six equivalent CdSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.60–2.74 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with three equivalent InSe4 tetrahedra and corners with six equivalent CdSe4 tetrahedra. There are three shorter (2.65 Å) and one longer (2.66 Å) In–Se bond lengths. In the second In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with three equivalent InSe4 tetrahedra and corners with six equivalent CdSe4 tetrahedra. There are three shorter (2.64 Å) and one longer (2.66 Å) In–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two In3+ atoms. In the second Se2- site, Se2- is bonded to three equivalent Cd2+ and one In3+ atom to form corner-sharing SeCd3In tetrahedra. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Cd2+ atoms. In the fourth Se2- site, Se2- is bonded to three equivalent Cd2+ and one In3+ atom to form corner-sharing SeCd3In tetrahedra.
DOI: 10.17188/1745696
title: Materials Data on U2GeO10 by Materials Project

description: U2GeO10 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent GeO4 tetrahedra, edges with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one GeO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.55 Å. Ge is bonded to four equivalent O atoms to form GeO4 tetrahedra that share corners with four equivalent UO7 pentagonal bipyramids and edges with two equivalent UO7 pentagonal bipyramids. All Ge–O bond lengths are 1.77 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent U and one Ge atom. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a single-bond geometry to one U atom.
DOI: 10.17188/1745697
title: Materials Data on MgCo2Sn by Materials Project

description: MgCo2Sn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgCo2Sn ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to two equivalent Co atoms. Both Mg–Co bond lengths are 2.64 Å. Co is bonded in a linear geometry to one Mg and one Sn atom. The Co–Sn bond length is 2.44 Å. Sn is bonded in a linear geometry to two equivalent Co atoms.
DOI: 10.17188/1745698
title: Materials Data on Pr2I2O by Materials Project

description: Pr2OI2 is Cyanogen Chloride-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Pr2OI2 cluster. Pr is bonded in a distorted linear geometry to one O and one I atom. The Pr–O bond length is 2.16 Å. The Pr–I bond length is 2.97 Å. O is bonded in a linear geometry to two equivalent Pr atoms. I is bonded in a single-bond geometry to one Pr atom.
DOI: 10.17188/1745701
title: Materials Data on Fe4SiO9 by Materials Project

description: Fe4SiO9 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Fe4SiO9 sheet oriented in the (0, 0, 1) direction. there are four inequivalent Fe sites. In the first Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with three FeO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Fe–O bond distances ranging from 1.82–1.97 Å. In the second Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.90–2.33 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.16 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.17 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with three equivalent FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–57°. There is three shorter (1.62 Å) and one longer (1.70 Å) Si–O bond length. There are nine 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 bent 120 degrees geometry to one Fe and one Si atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Fe and one Si atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Fe and one Si atom. In the fifth O site, O is bonded in a distorted trigonal pyramidal geometry to four Fe atoms. In the sixth O site, O is bonded in a rectangular see-saw-like geometry to three Fe and one Si atom. In the seventh O site, O is bonded in a trigonal non-coplanar geometry to three Fe atoms. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to three Fe atoms. In the ninth O site, O is bonded in a trigonal non-coplanar geometry to three Fe atoms.
DOI: 10.17188/1745703
title: Materials Data on Ba2YTi2TlO7 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: 10.17188/1745704
title: Materials Data on TiVSe4 by Materials Project

description: TiVSe4 is trigonal omega-derived structured and crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of one TiVSe4 sheet oriented in the (0, 0, 1) direction. Ti4+ is bonded to six Se2- atoms to form TiSe6 octahedra that share edges with two equivalent TiSe6 octahedra and edges with four equivalent VSe6 octahedra. There are four shorter (2.55 Å) and two longer (2.56 Å) Ti–Se bond lengths. V4+ is bonded to six Se2- atoms to form VSe6 octahedra that share edges with two equivalent VSe6 octahedra and edges with four equivalent TiSe6 octahedra. There are four shorter (2.52 Å) and two longer (2.53 Å) V–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to one Ti4+ and two equivalent V4+ atoms. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to two equivalent Ti4+ and one V4+ atom.
DOI: 10.17188/1745705
title: Materials Data on CrGaRu2 by Materials Project

description: CrRu2Ga crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CrRu2Ga ribbons oriented in the (1, 0, 0) direction. Cr is bonded in a linear geometry to two equivalent Ru atoms. Both Cr–Ru bond lengths are 2.00 Å. Ru is bonded in a linear geometry to one Cr and one Ga atom. The Ru–Ga bond length is 2.57 Å. Ga is bonded in a linear geometry to two equivalent Ru atoms.
DOI: 10.17188/1745706
title: Materials Data on PmMg3 by Materials Project

description: Mg3Pm is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent Pm atoms to form distorted MgPm4Mg8 cuboctahedra that share corners with four equivalent PmMg12 cuboctahedra, corners with fourteen MgPm4Mg8 cuboctahedra, edges with six equivalent PmMg12 cuboctahedra, edges with twelve MgPm4Mg8 cuboctahedra, faces with four equivalent PmMg12 cuboctahedra, and faces with sixteen MgPm4Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.23–3.48 Å. There are two shorter (3.29 Å) and two longer (3.39 Å) Mg–Pm bond lengths. In the second Mg site, Mg is bonded to eight Mg and four equivalent Pm atoms to form distorted MgPm4Mg8 cuboctahedra that share corners with four equivalent PmMg12 cuboctahedra, corners with fourteen MgPm4Mg8 cuboctahedra, edges with six equivalent PmMg12 cuboctahedra, edges with twelve MgPm4Mg8 cuboctahedra, faces with four equivalent PmMg12 cuboctahedra, and faces with sixteen MgPm4Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.23–3.48 Å. There are two shorter (3.29 Å) and two longer (3.39 Å) Mg–Pm bond lengths. In the third Mg site, Mg is bonded to eight Mg and four equivalent Pm atoms to form distorted MgPm4Mg8 cuboctahedra that share corners with four equivalent PmMg12 cuboctahedra, corners with fourteen MgPm4Mg8 cuboctahedra, edges with six equivalent PmMg12 cuboctahedra, edges with twelve MgPm4Mg8 cuboctahedra, faces with four equivalent PmMg12 cuboctahedra, and faces with sixteen MgPm4Mg8 cuboctahedra. Both Mg–Mg bond lengths are 3.23 Å. There are two shorter (3.29 Å) and two longer (3.39 Å) Mg–Pm bond lengths. Pm is bonded to twelve Mg atoms to form PmMg12 cuboctahedra that share corners with six equivalent PmMg12 cuboctahedra, corners with twelve MgPm4Mg8 cuboctahedra, edges with eighteen MgPm4Mg8 cuboctahedra, faces with eight equivalent PmMg12 cuboctahedra, and faces with twelve MgPm4Mg8 cuboctahedra.