cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1277461
title: Materials Data on AgH8C7S2O2F7 by Materials Project

description: AgC4H8(SO)2(CF2)2CF3 crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of eight difluoromethane molecules; four fluoroform molecules; and one AgC4H8(SO)2 sheet oriented in the (0, 0, 1) direction. In the AgC4H8(SO)2 sheet, Ag1+ is bonded to three S2- and one O2- atom to form distorted corner-sharing AgS3O tetrahedra. All Ag–S bond lengths are 2.62 Å. The Ag–O bond length is 2.35 Å. There are four inequivalent C+0.86+ sites. In the first C+0.86+ site, C+0.86+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.27 Å) C–O bond length. In the second C+0.86+ site, C+0.86+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–S bond length is 1.81 Å. In the third C+0.86+ site, C+0.86+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–S bond length is 1.82 Å. In the fourth C+0.86+ site, C+0.86+ is bonded in a distorted water-like geometry to two H1+ and two S2- atoms. Both C–H bond lengths are 1.10 Å. There is one shorter (1.81 Å) and one longer (1.83 Å) C–S bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.86+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.86+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.86+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.86+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.86+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.86+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.86+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.86+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ag1+ and two C+0.86+ atoms to form distorted corner-sharing SAg2C2 tetrahedra. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and two C+0.86+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one C+0.86+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.86+ atom.
DOI: 10.17188/1277463
title: Materials Data on GdH6C6Cl3(O3F2)3 by Materials Project

description: GdH6(CO3)3(CClF2)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve chlorodifluoromethane molecules and two GdH6(CO3)3 clusters. In each GdH6(CO3)3 cluster, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.34–2.49 Å. There are three inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.26 Å. In the third C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.26 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Gd3+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Gd3+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Gd3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one Gd3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Gd3+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one C3+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one C3+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+ and one C3+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Gd3+ and one C3+ atom.
DOI: 10.17188/1277464
title: Materials Data on La2P3H7O11 by Materials Project

description: La2P3H7O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.86 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.97 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted tetrahedral geometry to one H+0.14+ and three O2- atoms. The P–H bond length is 1.41 Å. There is one shorter (1.53 Å) and two longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a distorted tetrahedral geometry to one H+0.14+ and three O2- atoms. The P–H bond length is 1.40 Å. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third P5+ site, P5+ is bonded in a distorted tetrahedral geometry to one H+0.14+ and three O2- atoms. The P–H bond length is 1.41 Å. There is two shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. There are seven inequivalent H+0.14+ sites. In the first H+0.14+ site, H+0.14+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H+0.14+ site, H+0.14+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H+0.14+ site, H+0.14+ is bonded in a single-bond geometry to one P5+ atom. In the fourth H+0.14+ site, H+0.14+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fifth H+0.14+ site, H+0.14+ is bonded in a single-bond geometry to one P5+ atom. In the sixth H+0.14+ site, H+0.14+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H+0.14+ site, H+0.14+ is bonded in a single-bond geometry to one P5+ atom. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent La3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one La3+ and two H+0.14+ atoms. In the ninth O2- site, O2- is bonded in a water-like geometry to one La3+ and two H+0.14+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one P5+ atom.
DOI: 10.17188/1277465
title: Materials Data on NdH12S2NO12 by Materials Project

description: NdH6S2O11NH4H2O crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four ammonium molecules; four water molecules; and two NdH6S2O11 sheets oriented in the (0, 1, 0) direction. In each NdH6S2O11 sheet, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.43–2.59 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the second S2+ site, S2+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one S2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one Nd3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one Nd3+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Nd3+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one S2+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one S2+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one S2+ atom.
DOI: 10.17188/1277466
title: Materials Data on TlSnPS4 by Materials Project

description: TlSnPS4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.09–3.57 Å. Sn2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sn–S bond distances ranging from 2.72–3.24 Å. P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.04–2.07 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Tl1+, one Sn2+, and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Tl1+, one Sn2+, and one P5+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Tl1+, two equivalent Sn2+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Tl1+, two equivalent Sn2+, and one P5+ atom.
DOI: 10.17188/1277468
title: Materials Data on Sr3In4Pb by Materials Project

description: Sr3In4Pb crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 2-coordinate geometry to nine In and two equivalent Pb atoms. There are a spread of Sr–In bond distances ranging from 3.56–3.86 Å. Both Sr–Pb bond lengths are 3.55 Å. In the second Sr site, Sr is bonded in a 9-coordinate geometry to six In and three equivalent Pb atoms. There are two shorter (3.64 Å) and four longer (3.72 Å) Sr–In bond lengths. There are one shorter (3.54 Å) and two longer (3.60 Å) Sr–Pb bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 1-coordinate geometry to six Sr, three equivalent In, and one Pb atom. There are two shorter (2.96 Å) and one longer (3.15 Å) In–In bond lengths. The In–Pb bond length is 3.10 Å. In the second In site, In is bonded in a 10-coordinate geometry to six Sr and four In atoms. The In–In bond length is 3.01 Å. Pb is bonded in a 9-coordinate geometry to seven Sr and two equivalent In atoms.
DOI: 10.17188/1277469
title: Materials Data on CsCrClO3 (SG:62) 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: 10.17188/1277470
title: Materials Data on Hg2H12C4I5N by Materials Project

description: Hg2I5N(CH3)4 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of eight tetramethylammonium molecules and two Hg2I5 sheets oriented in the (0, 0, 1) direction. In each Hg2I5 sheet, there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four I1- atoms to form distorted corner-sharing HgI4 trigonal pyramids. There are a spread of Hg–I bond distances ranging from 2.72–3.13 Å. In the second Hg2+ site, Hg2+ is bonded to four I1- atoms to form a mixture of edge and corner-sharing HgI4 tetrahedra. There are a spread of Hg–I bond distances ranging from 2.81–3.08 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to two Hg2+ atoms. In the second I1- site, I1- is bonded in a single-bond geometry to one Hg2+ atom. In the third I1- site, I1- is bonded in a single-bond geometry to one Hg2+ atom. In the fourth I1- site, I1- is bonded in a water-like geometry to two Hg2+ atoms. In the fifth I1- site, I1- is bonded in an L-shaped geometry to two equivalent Hg2+ atoms.
DOI: 10.17188/1277471
title: Materials Data on TlIn(MoO4)2 by Materials Project

description: TlIn(MoO4)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 30–43°. There are a spread of Mo–O bond distances ranging from 1.75–1.83 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 29–36°. There are a spread of Mo–O bond distances ranging from 1.74–1.83 Å. Tl1+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.72–3.37 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.16–2.19 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ and two equivalent Tl1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+, one Tl1+, and one In3+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+, two equivalent Tl1+, and one In3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one Tl1+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one In3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+, two equivalent Tl1+, and one In3+ atom.
DOI: 10.17188/1277472
title: Materials Data on Eu2BrO2 by Materials Project

description: Eu2O2Br crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Eu+2.50+ sites. In the first Eu+2.50+ site, Eu+2.50+ is bonded in a 5-coordinate geometry to five O2- and two equivalent Br1- atoms. There are a spread of Eu–O bond distances ranging from 2.32–2.45 Å. Both Eu–Br bond lengths are 3.37 Å. In the second Eu+2.50+ site, Eu+2.50+ is bonded in a 3-coordinate geometry to three O2- and three equivalent Br1- atoms. There are one shorter (2.26 Å) and two longer (2.32 Å) Eu–O bond lengths. There are two shorter (3.31 Å) and one longer (3.41 Å) Eu–Br bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Eu+2.50+ atoms to form a mixture of distorted edge and corner-sharing OEu4 tetrahedra. In the second O2- site, O2- is bonded to four Eu+2.50+ atoms to form a mixture of edge and corner-sharing OEu4 trigonal pyramids. Br1- is bonded in a 5-coordinate geometry to five Eu+2.50+ atoms.
DOI: 10.17188/1277473
title: Materials Data on Ba by Materials Project

description: Ba is Hg_xSn structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ba is bonded to eight equivalent Ba atoms to form a mixture of edge and corner-sharing BaBa8 hexagonal bipyramids. There are two shorter (3.98 Å) and six longer (4.29 Å) Ba–Ba bond lengths.
DOI: 10.17188/1277474
title: Materials Data on K2NaScF6 by Materials Project

description: K2NaScF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent ScF6 octahedra. All K–F bond lengths are 3.05 Å. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent ScF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.27 Å. Sc3+ is bonded to six equivalent F1- atoms to form ScF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–F bond lengths are 2.03 Å. F1- is bonded in a distorted linear geometry to four equivalent K1+, one Na1+, and one Sc3+ atom.
DOI: 10.17188/1277476
title: Materials Data on Ba11In6O3 by Materials Project

description: Ba11In6O3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a distorted single-bond geometry to five In and one O atom. There are a spread of Ba–In bond distances ranging from 3.60–3.86 Å. The Ba–O bond length is 2.82 Å. In the second Ba site, Ba is bonded in a distorted bent 150 degrees geometry to three In and two equivalent O atoms. There are two shorter (3.61 Å) and one longer (3.63 Å) Ba–In bond lengths. Both Ba–O bond lengths are 2.85 Å. In the third Ba site, Ba is bonded in a linear geometry to four equivalent In and two O atoms. There are two shorter (3.89 Å) and two longer (3.90 Å) Ba–In bond lengths. There are one shorter (2.74 Å) and one longer (2.80 Å) Ba–O bond lengths. In the fourth Ba site, Ba is bonded in a linear geometry to four equivalent In and two equivalent O atoms. All Ba–In bond lengths are 3.80 Å. Both Ba–O bond lengths are 2.82 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 9-coordinate geometry to eight Ba and one In atom. The In–In bond length is 3.17 Å. In the second In site, In is bonded in a 10-coordinate geometry to seven Ba and three In atoms. The In–In bond length is 2.91 Å. There are two inequivalent O sites. In the first O site, O is bonded to six Ba atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedra tilt angles range from 0–18°. In the second O site, O is bonded to six Ba atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1277477
title: Materials Data on Nd3SeBrN2 by Materials Project

description: Nd3N2SeBr crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to one N3-, three equivalent Se2-, and two equivalent Br1- atoms to form distorted edge-sharing NdSe3Br2N octahedra. The Nd–N bond length is 2.19 Å. There are two shorter (2.93 Å) and one longer (3.29 Å) Nd–Se bond lengths. Both Nd–Br bond lengths are 3.11 Å. In the second Nd3+ site, Nd3+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Nd–N bond distances ranging from 2.34–2.59 Å. In the third Nd3+ site, Nd3+ is bonded in a 3-coordinate geometry to three N3- and one Se2- atom. There are one shorter (2.23 Å) and two longer (2.37 Å) Nd–N bond lengths. The Nd–Se bond length is 3.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Nd3+ atoms to form a mixture of distorted corner and edge-sharing NNd4 tetrahedra. In the second N3- site, N3- is bonded to four Nd3+ atoms to form a mixture of distorted corner and edge-sharing NNd4 trigonal pyramids. Se2- is bonded in a rectangular see-saw-like geometry to four Nd3+ atoms. Br1- is bonded in a 2-coordinate geometry to two equivalent Nd3+ atoms.
DOI: 10.17188/1277478
title: Materials Data on Cs4CO4 by Materials Project

description: Cs4CO4 is alpha Po structured and crystallizes in the cubic P-43m space group. The structure is zero-dimensional and consists of one Cs4CO4 cluster. Cs1+ is bonded in a 9-coordinate geometry to three equivalent O2- atoms. All Cs–O bond lengths are 2.80 Å. C4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All C–O bond lengths are 1.44 Å. O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one C4+ atom.
DOI: 10.17188/1277479
title: Materials Data on Nd4MgRu by Materials Project

description: MgNd4Ru crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Nd atoms to form a mixture of face and corner-sharing MgNd9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.15 Å. There are three shorter (3.44 Å) and six longer (3.66 Å) Mg–Nd bond lengths. There are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a bent 150 degrees geometry to two equivalent Mg and two equivalent Ru atoms. Both Nd–Ru bond lengths are 2.86 Å. In the second Nd site, Nd is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg and two equivalent Ru atoms. Both Nd–Ru bond lengths are 3.60 Å. In the third Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Mg and three equivalent Ru atoms. All Nd–Ru bond lengths are 2.95 Å. Ru is bonded in a 6-coordinate geometry to nine Nd atoms.