cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1689123
title: Materials Data on Na(VSe2)2 by Materials Project

description: Na(VSe2)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.98–3.10 Å. There are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six Se2- atoms to form edge-sharing VSe6 octahedra. There are a spread of V–Se bond distances ranging from 2.48–2.59 Å. In the second V+3.50+ site, V+3.50+ is bonded to six Se2- atoms to form edge-sharing VSe6 octahedra. There are a spread of V–Se bond distances ranging from 2.47–2.59 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Na1+ and three V+3.50+ atoms to form distorted SeNa2V3 square pyramids that share corners with five equivalent SeNa2V3 trigonal bipyramids, corners with four SeNaV3 trigonal pyramids, edges with two equivalent SeNa2V3 square pyramids, edges with two equivalent SeNa2V3 trigonal bipyramids, and edges with four SeNaV3 trigonal pyramids. In the second Se2- site, Se2- is bonded to one Na1+ and three V+3.50+ atoms to form distorted SeNaV3 trigonal pyramids that share corners with two equivalent SeNa2V3 square pyramids, corners with two equivalent SeNa2V3 trigonal bipyramids, corners with six SeNaV3 trigonal pyramids, edges with two equivalent SeNa2V3 square pyramids, edges with two equivalent SeNa2V3 trigonal bipyramids, and an edgeedge with one SeNaV3 trigonal pyramid. In the third Se2- site, Se2- is bonded to two equivalent Na1+ and three V+3.50+ atoms to form distorted SeNa2V3 trigonal bipyramids that share corners with five equivalent SeNa2V3 square pyramids, corners with four SeNaV3 trigonal pyramids, edges with two equivalent SeNa2V3 square pyramids, edges with two equivalent SeNa2V3 trigonal bipyramids, and edges with four SeNaV3 trigonal pyramids. In the fourth Se2- site, Se2- is bonded to one Na1+ and three V+3.50+ atoms to form distorted SeNaV3 trigonal pyramids that share corners with two equivalent SeNa2V3 square pyramids, corners with two equivalent SeNa2V3 trigonal bipyramids, corners with six SeNaV3 trigonal pyramids, edges with two equivalent SeNa2V3 square pyramids, edges with two equivalent SeNa2V3 trigonal bipyramids, and an edgeedge with one SeNaV3 trigonal pyramid.
DOI: 10.17188/1689124
title: Materials Data on Rb2Be3Ni2F12 by Materials Project

description: Rb2Be3Ni2F12 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Rb–F bond distances ranging from 2.88–3.23 Å. In the second Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Rb–F bond distances ranging from 2.93–3.22 Å. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with four NiF6 octahedra. The corner-sharing octahedra tilt angles range from 15–48°. There are a spread of Be–F bond distances ranging from 1.55–1.57 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.04 Å) Ni–F bond lengths. In the second Ni2+ site, Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There are three shorter (2.03 Å) and three longer (2.04 Å) Ni–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+, one Be2+, and one Ni2+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to three Rb1+, one Be2+, and one Ni2+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two Rb1+, one Be2+, and one Ni2+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Rb1+, one Be2+, and one Ni2+ atom.
DOI: 10.17188/1689125
title: Materials Data on SrAl(OF2)2 by Materials Project

description: SrAl(OF2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to two equivalent O and six F atoms. There are one shorter (2.69 Å) and one longer (2.71 Å) Sr–O bond lengths. There are a spread of Sr–F bond distances ranging from 2.44–2.67 Å. Al is bonded in a 6-coordinate geometry to two equivalent O and four F atoms. There are one shorter (1.96 Å) and one longer (2.09 Å) Al–O bond lengths. There are a spread of Al–F bond distances ranging from 1.73–1.83 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two equivalent Al and one O atom. The O–O bond length is 1.44 Å. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Sr atoms. There are four inequivalent F sites. In the first F site, F is bonded in a distorted bent 150 degrees geometry to one Sr and one Al atom. In the second F site, F is bonded in a distorted trigonal planar geometry to two equivalent Sr and one Al atom. In the third F site, F is bonded in a distorted bent 120 degrees geometry to one Sr and one Al atom. In the fourth F site, F is bonded in a 1-coordinate geometry to two equivalent Sr and one Al atom.
DOI: 10.17188/1689126
title: Materials Data on TaNbN2 by Materials Project

description: TaNbN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ta4+ is bonded to six equivalent N3- atoms to form TaN6 octahedra that share corners with six equivalent NbN6 octahedra, edges with six equivalent TaN6 octahedra, and edges with six equivalent NbN6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Ta–N bond lengths are 2.18 Å. Nb2+ is bonded to six equivalent N3- atoms to form NbN6 octahedra that share corners with six equivalent TaN6 octahedra, edges with six equivalent TaN6 octahedra, and edges with six equivalent NbN6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Nb–N bond lengths are 2.26 Å. N3- is bonded to three equivalent Ta4+ and three equivalent Nb2+ atoms to form a mixture of edge and corner-sharing NTa3Nb3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1689127
title: Materials Data on Ce2Al6CuAu by Materials Project

description: Ce2AuCuAl6 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 4-coordinate geometry to four equivalent Cu and twelve Al atoms. All Ce–Cu bond lengths are 3.36 Å. There are a spread of Ce–Al bond distances ranging from 3.18–3.40 Å. In the second Ce site, Ce is bonded in a 8-coordinate geometry to four equivalent Au and twelve Al atoms. All Ce–Au bond lengths are 3.38 Å. There are a spread of Ce–Al bond distances ranging from 3.19–3.58 Å. Au is bonded in a 5-coordinate geometry to four equivalent Ce and five Al atoms. There are one shorter (2.48 Å) and four longer (2.55 Å) Au–Al bond lengths. Cu is bonded in a 5-coordinate geometry to four equivalent Ce and five Al atoms. There are one shorter (2.37 Å) and four longer (2.46 Å) Cu–Al bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded in a distorted bent 120 degrees geometry to four Ce and two equivalent Cu atoms. In the second Al site, Al is bonded in a distorted bent 120 degrees geometry to four Ce and two equivalent Au atoms. In the third Al site, Al is bonded in a distorted single-bond geometry to four equivalent Ce and one Au atom. In the fourth Al site, Al is bonded in a distorted single-bond geometry to four equivalent Ce and one Cu atom.
DOI: 10.17188/1689129
title: Materials Data on CeAl2Ag3 by Materials Project

description: CeAg3Al2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to ten Ag and eight equivalent Al atoms. There are a spread of Ce–Ag bond distances ranging from 3.12–3.57 Å. All Ce–Al bond lengths are 3.59 Å. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded to four equivalent Ce, four equivalent Ag, and four equivalent Al atoms to form distorted AgCe4Al4Ag4 cuboctahedra that share corners with eight equivalent AgCe4Al4Ag4 cuboctahedra, corners with eight equivalent AlCe4Al2Ag6 cuboctahedra, edges with two equivalent AgCe4Al4Ag4 cuboctahedra, edges with eight equivalent AlCe4Al2Ag6 cuboctahedra, faces with two equivalent AgCe4Al4Ag4 cuboctahedra, and faces with eight equivalent AlCe4Al2Ag6 cuboctahedra. All Ag–Ag bond lengths are 2.84 Å. All Ag–Al bond lengths are 2.77 Å. In the second Ag site, Ag is bonded in a 12-coordinate geometry to three equivalent Ce, two equivalent Ag, and four equivalent Al atoms. All Ag–Al bond lengths are 2.76 Å. Al is bonded to four equivalent Ce, six Ag, and two equivalent Al atoms to form distorted AlCe4Al2Ag6 cuboctahedra that share corners with four equivalent AgCe4Al4Ag4 cuboctahedra, corners with twelve equivalent AlCe4Al2Ag6 cuboctahedra, edges with four equivalent AgCe4Al4Ag4 cuboctahedra, edges with six equivalent AlCe4Al2Ag6 cuboctahedra, faces with four equivalent AgCe4Al4Ag4 cuboctahedra, and faces with six equivalent AlCe4Al2Ag6 cuboctahedra. Both Al–Al bond lengths are 2.74 Å.
DOI: 10.17188/1689130
title: Materials Data on FeNiP by Materials Project

description: FeNiP crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Fe2+ is bonded to five P3- atoms to form distorted FeP5 trigonal bipyramids that share corners with six equivalent NiP4 tetrahedra, corners with ten equivalent FeP5 trigonal bipyramids, edges with six equivalent NiP4 tetrahedra, and edges with six equivalent FeP5 trigonal bipyramids. There are one shorter (2.31 Å) and four longer (2.45 Å) Fe–P bond lengths. Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with ten equivalent NiP4 tetrahedra, corners with six equivalent FeP5 trigonal bipyramids, edges with two equivalent NiP4 tetrahedra, and edges with six equivalent FeP5 trigonal bipyramids. There are two shorter (2.18 Å) and two longer (2.26 Å) Ni–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to three equivalent Fe2+ and six equivalent Ni1+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to six equivalent Fe2+ and three equivalent Ni1+ atoms.
DOI: 10.17188/1689131
title: Materials Data on RbOsNO3 by Materials Project

description: RbOsO3N crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to two equivalent N3- and six O2- atoms. There are one shorter (3.12 Å) and one longer (3.24 Å) Rb–N bond lengths. There are a spread of Rb–O bond distances ranging from 3.04–3.30 Å. Os8+ is bonded in a tetrahedral geometry to one N3- and three O2- atoms. The Os–N bond length is 1.70 Å. There is two shorter (1.76 Å) and one longer (1.77 Å) Os–O bond length. N3- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Os8+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Os8+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one Os8+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Os8+ atom.
DOI: 10.17188/1689132
title: Materials Data on NbRe2Mo by Materials Project

description: NbMoRe2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NbMoRe2 ribbons oriented in the (1, 0, 0) direction. Nb is bonded in a linear geometry to two equivalent Re atoms. Both Nb–Re bond lengths are 2.37 Å. Mo is bonded in a linear geometry to two equivalent Re atoms. Both Mo–Re bond lengths are 2.31 Å. Re is bonded in a linear geometry to one Nb and one Mo atom.
DOI: 10.17188/1689133
title: Materials Data on Cs2HgAsF6 by Materials Project

description: Cs2HgAsF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form distorted CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent HgF6 octahedra, and faces with four equivalent AsF6 octahedra. All Cs–F bond lengths are 3.44 Å. Hg2+ is bonded to six equivalent F1- atoms to form HgF6 octahedra that share corners with six equivalent AsF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–F bond lengths are 2.86 Å. As2+ is bonded to six equivalent F1- atoms to form AsF6 octahedra that share corners with six equivalent HgF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–F bond lengths are 1.96 Å. F1- is bonded in a distorted single-bond geometry to four equivalent Cs1+, one Hg2+, and one As2+ atom.
DOI: 10.17188/1689134
title: Materials Data on Lu3ScV4O12 by Materials Project

description: Lu3ScV4O12 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.20–2.71 Å. In the second Lu3+ site, Lu3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.15–2.74 Å. In the third Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.19–2.73 Å. Sc3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Sc–O bond distances ranging from 2.06–2.73 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of V–O bond distances ranging from 1.99–2.12 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of V–O bond distances ranging from 2.01–2.05 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Lu3+, one Sc3+, and two V3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Lu3+, one Sc3+, and two V3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Lu3+ and two V3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+, one Sc3+, and two V3+ atoms. In the fifth O2- site, O2- is bonded to one Lu3+, one Sc3+, and two equivalent V3+ atoms to form distorted corner-sharing OLuScV2 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Lu3+, one Sc3+, and two equivalent V3+ atoms to form distorted corner-sharing OLuScV2 trigonal pyramids. In the seventh O2- site, O2- is bonded to two Lu3+ and two equivalent V3+ atoms to form distorted corner-sharing OLu2V2 trigonal pyramids. In the eighth O2- site, O2- is bonded to two Lu3+ and two equivalent V3+ atoms to form distorted corner-sharing OLu2V2 trigonal pyramids.
DOI: 10.17188/1689135
title: Materials Data on WO3 by Materials Project

description: WO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–29°. There are a spread of W–O bond distances ranging from 1.87–2.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms.
DOI: 10.15129/402709ab-5764-4fa8-a55d-4c79a3c5b203
title: Supplementary material for: "Symmetry Breaking Phenomena in Thermovibrationally Driven Particle Accumulation Structures"

description: Dataset related to M. Lappa and T. Burel (2020), Symmetry Breaking Phenomena in Thermovibrationally Driven Particle Accumulation Structures, Physics of Fluids (ISSN: 1070-6631), 32(5), 053314 (23 pages) DOI: 10.1063/5.0007472 The data contained into the main folder illustrate the relationship between the particle structure size and/or formation time and the various problem parameters (vibration frequency and amplitude, particle/fluid density ratio). These data can be visualised using MS Excel or an equivalent software. The data contained in the subfolders represent the 2D or 3D velocity fields and related particle distribution. These data (.dat) can be visualised using Tecplot or any equivalent software (able to read data structured as 'coordinate variable X, Y, Z, velocity component along x, y, z, etc.').
DOI: 10.17188/1689136
title: Materials Data on Li12CoNi3P4(CO7)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: 10.17188/1689138
title: Materials Data on Nd2ZnIn by Materials Project

description: Nd2ZnIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nd is bonded in a body-centered cubic geometry to four equivalent Zn and four equivalent In atoms. All Nd–Zn bond lengths are 3.49 Å. All Nd–In bond lengths are 3.49 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Nd atoms. In is bonded in a body-centered cubic geometry to eight equivalent Nd atoms.
DOI: 10.17188/1689139
title: Materials Data on Ti3H3Au by Materials Project

description: Ti3AuH3 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ti is bonded in a 4-coordinate geometry to four equivalent Au and four equivalent H atoms. All Ti–Au bond lengths are 2.96 Å. All Ti–H bond lengths are 1.87 Å. Au is bonded to twelve equivalent Ti atoms to form AuTi12 cuboctahedra that share corners with twelve equivalent HTi4 tetrahedra, edges with six equivalent AuTi12 cuboctahedra, faces with eight equivalent AuTi12 cuboctahedra, and faces with twelve equivalent HTi4 tetrahedra. H is bonded to four equivalent Ti atoms to form distorted HTi4 tetrahedra that share corners with four equivalent AuTi12 cuboctahedra, corners with eight equivalent HTi4 tetrahedra, edges with two equivalent HTi4 tetrahedra, and faces with four equivalent AuTi12 cuboctahedra.
DOI: 10.17188/1689140
title: Materials Data on K2TlAuBr6 by Materials Project

description: K2AuTlBr6 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 Br1- atoms to form KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, faces with four equivalent AuBr6 octahedra, and faces with four equivalent TlBr6 octahedra. All K–Br bond lengths are 3.97 Å. Au3+ is bonded to six equivalent Br1- atoms to form AuBr6 octahedra that share corners with six equivalent TlBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Br bond lengths are 2.72 Å. Tl1+ is bonded to six equivalent Br1- atoms to form TlBr6 octahedra that share corners with six equivalent AuBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Br bond lengths are 2.89 Å. Br1- is bonded in a distorted linear geometry to four equivalent K1+, one Au3+, and one Tl1+ atom.
DOI: 10.17188/1689142
title: Materials Data on Li4Ni7O12 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: 10.17188/1689143
title: Materials Data on MnCoSe2 by Materials Project

description: MnCoSe2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Mn2+ is bonded to six equivalent Se2- atoms to form MnSe6 octahedra that share corners with twelve equivalent CoSe6 octahedra, edges with six equivalent MnSe6 octahedra, and faces with two equivalent CoSe6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Mn–Se bond lengths are 2.46 Å. Co2+ is bonded to six equivalent Se2- atoms to form CoSe6 octahedra that share corners with twelve equivalent MnSe6 octahedra, edges with six equivalent CoSe6 octahedra, and faces with two equivalent MnSe6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Co–Se bond lengths are 2.45 Å. Se2- is bonded in a 6-coordinate geometry to three equivalent Mn2+ and three equivalent Co2+ atoms.
DOI: 10.17188/1689144
title: Materials Data on Li2UBr6 by Materials Project

description: Li2UBr6 is trigonal omega-derived structured and crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of two Li2UBr6 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share edges with three equivalent LiBr6 octahedra and edges with three equivalent UBr6 octahedra. All Li–Br bond lengths are 2.80 Å. U4+ is bonded to six Br1- atoms to form UBr6 octahedra that share edges with six equivalent LiBr6 octahedra. There are two shorter (2.79 Å) and four longer (2.82 Å) U–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one U4+ atom. In the second Br1- site, Br1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one U4+ atom.
DOI: 10.17188/1689145
title: Materials Data on Li2TiVO4 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: 10.17188/1689146
title: Materials Data on Sm6Mn23 by Materials Project

description: Sm6Mn23 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to twelve Mn atoms. There are a spread of Sm–Mn bond distances ranging from 2.94–3.14 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to three equivalent Sm and nine Mn atoms to form distorted MnSm3Mn9 cuboctahedra that share corners with twelve MnSm3Mn9 cuboctahedra and faces with twelve MnSm4Mn8 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.44–2.69 Å. In the second Mn site, Mn is bonded in a body-centered cubic geometry to eight equivalent Mn atoms. All Mn–Mn bond lengths are 2.53 Å. In the third Mn site, Mn is bonded to four equivalent Sm and eight Mn atoms to form a mixture of face and corner-sharing MnSm4Mn8 cuboctahedra. All Mn–Mn bond lengths are 2.71 Å. In the fourth Mn site, Mn is bonded in a 4-coordinate geometry to three equivalent Sm and ten Mn atoms. All Mn–Mn bond lengths are 2.92 Å.