cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1268539
title: Materials Data on KCrF3 by Materials Project

description: KCrF3 is (Cubic) Perovskite structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, and faces with eight equivalent CrF6 octahedra. There are four shorter (2.89 Å) and eight longer (3.08 Å) K–F bond lengths. Cr2+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with six equivalent CrF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.05 Å) and two longer (2.30 Å) Cr–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent K1+ and two equivalent Cr2+ atoms to form a mixture of edge and corner-sharing FK4Cr2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second F1- site, F1- is bonded in a linear geometry to four equivalent K1+ and two equivalent Cr2+ atoms.
DOI: 10.17188/1268540
title: Materials Data on Li2FeO3 (SG:52) 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: 10.17188/1268541
title: Materials Data on Ti3Ag by Materials Project

description: AgTi3 is Uranium Silicide structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to eight equivalent Ti and four equivalent Ag atoms to form distorted TiTi8Ag4 cuboctahedra that share corners with twelve equivalent TiTi8Ag4 cuboctahedra, edges with eight equivalent AgTi12 cuboctahedra, edges with sixteen equivalent TiTi8Ag4 cuboctahedra, faces with four equivalent AgTi12 cuboctahedra, and faces with fourteen TiTi8Ag4 cuboctahedra. All Ti–Ti bond lengths are 2.90 Å. All Ti–Ag bond lengths are 2.90 Å. In the second Ti site, Ti is bonded to eight Ti and four equivalent Ag atoms to form TiTi8Ag4 cuboctahedra that share corners with twelve equivalent TiTi8Ag4 cuboctahedra, edges with eight equivalent AgTi12 cuboctahedra, edges with sixteen TiTi8Ag4 cuboctahedra, faces with four equivalent AgTi12 cuboctahedra, and faces with fourteen TiTi8Ag4 cuboctahedra. All Ti–Ti bond lengths are 2.90 Å. All Ti–Ag bond lengths are 2.90 Å. Ag is bonded to twelve Ti atoms to form AgTi12 cuboctahedra that share corners with twelve equivalent AgTi12 cuboctahedra, edges with twenty-four TiTi8Ag4 cuboctahedra, faces with six equivalent AgTi12 cuboctahedra, and faces with twelve TiTi8Ag4 cuboctahedra.
DOI: 10.17188/1268542
title: Materials Data on Pm2ZnHg by Materials Project

description: Pm2HgZn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Zn atoms. All Pm–Hg bond lengths are 3.25 Å. All Pm–Zn bond lengths are 3.25 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Pm atoms. Zn is bonded in a body-centered cubic geometry to eight equivalent Pm atoms.
DOI: 10.17188/1268543
title: Materials Data on Ba2HoSbO6 by Materials Project

description: Ba2HoSbO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent HoO6 octahedra, and faces with four equivalent SbO6 octahedra. All Ba–O bond lengths are 3.01 Å. Ho3+ is bonded to six equivalent O2- atoms to form HoO6 octahedra that share corners with six equivalent SbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ho–O bond lengths are 2.23 Å. Sb5+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent HoO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–O bond lengths are 2.02 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Ho3+, and one Sb5+ atom.
DOI: 10.17188/1268544
title: Materials Data on YGaAu2 by Materials Project

description: YAu2Ga is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Y is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Y–Au bond lengths are 2.98 Å. Au is bonded in a body-centered cubic geometry to four equivalent Y and four equivalent Ga atoms. All Au–Ga bond lengths are 2.98 Å. Ga is bonded in a body-centered cubic geometry to eight equivalent Au atoms.
DOI: 10.17188/1268545
title: Materials Data on CuO2 by Materials Project

description: CuO2 crystallizes in the orthorhombic Fmmm space group. The structure is one-dimensional and consists of four CuO2 ribbons oriented in the (1, 0, 0) direction. Cu is bonded in a square co-planar geometry to four equivalent O atoms. All Cu–O bond lengths are 1.80 Å. O is bonded in a water-like geometry to two equivalent Cu atoms.
DOI: 10.17188/1268546
title: Materials Data on CuO2 (SG:69) 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: 10.17188/1268547
title: Materials Data on AsH5COF6 by Materials Project

description: CAsH5OF6 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of two CAsH5OF6 ribbons oriented in the (0, 1, 0) direction. C4+ is bonded in a tetrahedral geometry to three H1+ and one O2- atom. All C–H bond lengths are 1.09 Å. The C–O bond length is 1.48 Å. As1- is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.76 Å) and two longer (1.81 Å) As–F bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.61 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. O2- is bonded in a trigonal non-coplanar geometry to one C4+ and two equivalent H1+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As1- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As1- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As1- atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one As1- and one H1+ atom.
DOI: 10.17188/1268548
title: Materials Data on H6C2NO by Materials Project

description: N(CH3)4NO2 is beta-prime cadmium gold structured and crystallizes in the orthorhombic Pmmn space group. The structure is zero-dimensional and consists of two hydroxylamine, n-hydroxy- molecules and two tetramethylammonium molecules.
DOI: 10.17188/1268549
title: Materials Data on ZnH16C6S2(N2Cl)2 by Materials Project

description: ZnC6H16S2(N2Cl)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four ZnC6H16S2(N2Cl)2 clusters. Zn2+ is bonded in a tetrahedral geometry to two equivalent S2- and two equivalent Cl1- atoms. Both Zn–S bond lengths are 2.36 Å. Both Zn–Cl bond lengths are 2.31 Å. There are three inequivalent C sites. In the first C site, C is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. Both C–N bond lengths are 1.34 Å. The C–S bond length is 1.73 Å. In the second C site, C is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.46 Å. All C–H bond lengths are 1.10 Å. In the third C site, C is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.45 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two C and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to two C and one H1+ atom. The N–H bond length is 1.03 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. S2- is bonded in a water-like geometry to one Zn2+ and one C atom. Cl1- is bonded in a single-bond geometry to one Zn2+ atom.
DOI: 10.17188/1268550
title: Materials Data on CuH8C2Br3NO by Materials Project

description: CuCH3OBr3CH3NH2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two methylammonium molecules and one CuCH3OBr3 ribbon oriented in the (1, 0, 0) direction. In the CuCH3OBr3 ribbon, Cu2+ is bonded to five Br1- atoms to form edge-sharing CuBr5 square pyramids. There are a spread of Cu–Br bond distances ranging from 2.44–2.91 Å. C1- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 0.99 Å. The H–Br bond length is 2.31 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. O2- is bonded in a water-like geometry to one C1- and one H1+ atom. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Cu2+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Cu2+ and one H1+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Cu2+ atom.
DOI: 10.17188/1268551
title: Materials Data on BH11C4NClF4 by Materials Project

description: BF4C4NH11Cl is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two (chloromethyl)trimethylaminium molecules and two BF4 clusters. In each BF4 cluster, B3+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of B–F bond distances ranging from 1.41–1.43 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one B3+ atom.
DOI: 10.17188/1268552
title: Materials Data on Rb2In3 by Materials Project

description: Rb2In3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 1-coordinate geometry to five Rb and nine In atoms. There are one shorter (3.55 Å) and four longer (4.17 Å) Rb–Rb bond lengths. There are one shorter (3.92 Å) and eight longer (4.18 Å) Rb–In bond lengths. In the second Rb site, Rb is bonded in a 4-coordinate geometry to four equivalent Rb and eight In atoms. There are four shorter (3.88 Å) and four longer (4.28 Å) Rb–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 11-coordinate geometry to six Rb and five In atoms. There are a spread of In–In bond distances ranging from 2.87–3.15 Å. In the second In site, In is bonded in a 9-coordinate geometry to five Rb and four equivalent In atoms.
DOI: 10.17188/1268553
title: Materials Data on NaH2CSO4F3 by Materials Project

description: NaH2SO4CF3 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of four fluoroform molecules and two NaH2SO4 sheets oriented in the (0, 0, 1) direction. In each NaH2SO4 sheet, Na1+ is bonded to six O2- atoms to form face-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.34–2.47 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.46 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one S4+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two equivalent H1+ atoms.
DOI: 10.17188/1268554
title: Materials Data on H3CSN(ClO)2 by Materials Project

description: CNH3S(OCl)2 is alpha U structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four n,n-dichloromethanesulfonamide molecules. C4+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.78 Å. N1+ is bonded in a trigonal non-coplanar geometry to one S2- and two equivalent Cl1- atoms. The N–S bond length is 1.79 Å. Both N–Cl bond lengths are 1.75 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. S2- is bonded in a distorted tetrahedral geometry to one C4+, one N1+, and two equivalent O2- atoms. Both S–O bond lengths are 1.44 Å. O2- is bonded in a single-bond geometry to one S2- atom. Cl1- is bonded in a distorted single-bond geometry to one N1+ atom.
DOI: 10.17188/1268555
title: Materials Data on HgF by Materials Project

description: HgF crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two HgF sheets oriented in the (0, 0, 1) direction. Hg1+ is bonded in a 1-coordinate geometry to five equivalent F1- atoms. There are one shorter (2.17 Å) and four longer (2.82 Å) Hg–F bond lengths. F1- is bonded in a 1-coordinate geometry to five equivalent Hg1+ atoms.
DOI: 10.17188/1268556
title: Materials Data on Pt3O4 by Materials Project

description: Pt3O4 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Pt+2.67+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pt–O bond lengths are 2.37 Å. O2- is bonded in a 6-coordinate geometry to six equivalent Pt+2.67+ atoms.
DOI: 10.17188/1268557
title: Materials Data on ErAlAg2 by Materials Project

description: ErAg2Al is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Er–Ag bond lengths are 2.95 Å. Ag is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Al atoms. All Ag–Al bond lengths are 2.95 Å. Al is bonded in a distorted body-centered cubic geometry to eight equivalent Ag atoms.
DOI: 10.17188/1268558
title: Materials Data on As2H3CF9 by Materials Project

description: CH3AsF6AsF3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four methane molecules, four trifluoroarsine molecules, and four AsF6 clusters. In each AsF6 cluster, As1+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.81 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As1+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As1+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As1+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As1+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As1+ atom.
DOI: 10.17188/1268559
title: Materials Data on Er2PdAu by Materials Project

description: Er2PdAu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to four equivalent Pd and four equivalent Au atoms. All Er–Pd bond lengths are 3.06 Å. All Er–Au bond lengths are 3.06 Å. Pd is bonded in a body-centered cubic geometry to eight equivalent Er atoms. Au is bonded in a body-centered cubic geometry to eight equivalent Er atoms.
DOI: 10.17188/1268560
title: Materials Data on Zr2In5Ni by Materials Project

description: Zr2NiIn5 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 1-coordinate geometry to one Ni and ten In atoms. The Zr–Ni bond length is 2.70 Å. There are a spread of Zr–In bond distances ranging from 3.11–3.18 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to two equivalent Ni and ten In atoms. Both Zr–Ni bond lengths are 2.85 Å. There are a spread of Zr–In bond distances ranging from 3.09–3.25 Å. Ni is bonded in a 9-coordinate geometry to three Zr and six In atoms. There are two shorter (2.60 Å) and four longer (2.73 Å) Ni–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 1-coordinate geometry to four Zr, one Ni, and four In atoms. There are a spread of In–In bond distances ranging from 3.01–3.10 Å. In the second In site, In is bonded in a 11-coordinate geometry to four Zr, two equivalent Ni, and five In atoms. The In–In bond length is 2.75 Å.
DOI: 10.17188/1268561
title: Materials Data on Tl by Materials Project

description: Tl is alpha La structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Tl sites. In the first Tl site, Tl is bonded to twelve Tl atoms to form a mixture of edge, face, and corner-sharing TlTl12 cuboctahedra. There are six shorter (3.52 Å) and six longer (3.55 Å) Tl–Tl bond lengths. In the second Tl site, Tl is bonded to twelve Tl atoms to form a mixture of edge, face, and corner-sharing TlTl12 cuboctahedra. All Tl–Tl bond lengths are 3.55 Å.
DOI: 10.17188/1268562
title: Materials Data on NaTeH12(CO)3 by Materials Project

description: NaH12Te(CO)3 crystallizes in the trigonal P-31c 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 octahedra that share corners with six equivalent CH3O tetrahedra and faces with two equivalent NaO6 octahedra. All Na–O bond lengths are 2.50 Å. In the second Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 octahedra that share corners with six equivalent CH3O tetrahedra and faces with two equivalent NaO6 octahedra. All Na–O bond lengths are 2.49 Å. C+1.67- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share corners with two NaO6 octahedra. The corner-sharing octahedra tilt angles range from 62–71°. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.67- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.67- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.67- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Te2- and one O2- atom. The H–Te bond length is 2.50 Å. The H–O bond length is 1.01 Å. Te2- is bonded in a 4-coordinate geometry to three equivalent H1+ and one Te2- atom. The Te–Te bond length is 2.79 Å. O2- is bonded in a 2-coordinate geometry to two Na1+, one C+1.67-, and one H1+ atom.
DOI: 10.17188/1268565
title: Materials Data on AlPH8(CCl2)2 by Materials Project

description: P(CH4)2AlCl4 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight dimethylphosphine molecules and eight AlCl4 clusters. In each AlCl4 cluster, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.15–2.17 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom.
DOI: 10.17188/1268566
title: Materials Data on RbAgO2 by Materials Project

description: RbAgO2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.18 Å. Ag3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ag–O bond lengths are 2.04 Å. O2- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two equivalent Ag3+ atoms.
DOI: 10.17188/1268567
title: Materials Data on AgO2F by Materials Project

description: AgO2F crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two AgO2F sheets oriented in the (1, 0, 0) direction. Ag is bonded to two equivalent O and four equivalent F atoms to form a mixture of distorted edge and corner-sharing AgO2F4 pentagonal pyramids. Both Ag–O bond lengths are 2.27 Å. There are a spread of Ag–F bond distances ranging from 2.26–2.62 Å. O is bonded in a bent 120 degrees geometry to one Ag and one O atom. The O–O bond length is 1.27 Å. F is bonded to four equivalent Ag atoms to form a mixture of distorted edge and corner-sharing FAg4 tetrahedra.
DOI: 10.17188/1268568
title: Materials Data on Ce4Ru3 by Materials Project

description: Ce4Ru3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 1-coordinate geometry to six Ru atoms. There are a spread of Ce–Ru bond distances ranging from 2.73–3.29 Å. In the second Ce site, Ce is bonded in a 4-coordinate geometry to four Ru atoms. There are a spread of Ce–Ru bond distances ranging from 2.73–3.08 Å. In the third Ce site, Ce is bonded in a 6-coordinate geometry to six Ru atoms. There are a spread of Ce–Ru bond distances ranging from 2.74–2.89 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 5-coordinate geometry to seven Ce atoms. In the second Ru site, Ru is bonded in a 2-coordinate geometry to eight Ce atoms.