cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1277480
title: Materials Data on Li2B2Rh3 by Materials Project

description: Li2Rh3B2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Li is bonded in a 9-coordinate geometry to one Li, six Rh, and two equivalent B atoms. The Li–Li bond length is 2.33 Å. There are a spread of Li–Rh bond distances ranging from 2.55–2.74 Å. There are one shorter (2.49 Å) and one longer (2.51 Å) Li–B bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Li and four equivalent B atoms. There are two shorter (2.18 Å) and two longer (2.21 Å) Rh–B bond lengths. In the second Rh site, Rh is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent B atoms. All Rh–B bond lengths are 2.18 Å. B is bonded in a 8-coordinate geometry to two equivalent Li and six Rh atoms.
DOI: 10.17188/1277481
title: Materials Data on K4CO4 by Materials Project

description: K4CO4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.54–2.87 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.58–3.35 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.60–2.66 Å. C4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of C–O bond distances ranging from 1.43–1.46 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one C4+ atom.
DOI: 10.17188/1277482
title: Materials Data on Li4CO4 by Materials Project

description: Li4CO4 is Matlockite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.19 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent CO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.00 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are three shorter (1.93 Å) and one longer (2.18 Å) Li–O bond lengths. C4+ is bonded to four O2- atoms to form CO4 tetrahedra that share corners with eight equivalent LiO4 tetrahedra. There are a spread of C–O bond distances ranging from 1.41–1.44 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one C4+ atom.
DOI: 10.17188/1277483
title: Materials Data on Gd3Co11B4 by Materials Project

description: Gd3Co11B4 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a 12-coordinate geometry to twelve Co and six equivalent B atoms. There are six shorter (2.88 Å) and six longer (2.96 Å) Gd–Co bond lengths. All Gd–B bond lengths are 2.92 Å. In the second Gd site, Gd is bonded in a 6-coordinate geometry to six equivalent Co atoms. All Gd–Co bond lengths are 2.92 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Gd, two equivalent Co, and two equivalent B atoms. Both Co–Co bond lengths are 2.46 Å. Both Co–B bond lengths are 2.04 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Gd and six equivalent Co atoms. In the third Co site, Co is bonded in a distorted square co-planar geometry to four equivalent Gd and four equivalent B atoms. All Co–B bond lengths are 2.08 Å. B is bonded in a 6-coordinate geometry to three equivalent Gd and six Co atoms.
DOI: 10.17188/1277484
title: Materials Data on Ba2LiN by Materials Project

description: LiBa2N crystallizes in the tetragonal P4_2/nmc space group. The structure is two-dimensional and consists of two LiBa2N sheets oriented in the (0, 0, 1) direction. Li is bonded in a single-bond geometry to one N atom. The Li–N bond length is 2.02 Å. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 3-coordinate geometry to three equivalent N atoms. There are one shorter (2.78 Å) and two longer (2.84 Å) Ba–N bond lengths. In the second Ba site, Ba is bonded in an L-shaped geometry to two equivalent N atoms. Both Ba–N bond lengths are 2.72 Å. N is bonded to one Li and five Ba atoms to form distorted edge-sharing NBa5Li octahedra.
DOI: 10.17188/1277485
title: Materials Data on AgSbPbS3 by Materials Project

description: AgPbSbS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ag1+ is bonded to six S2- atoms to form distorted AgS6 octahedra that share corners with four equivalent AgS6 octahedra, edges with two equivalent AgS6 octahedra, and edges with five equivalent PbS6 octahedra. The corner-sharing octahedra tilt angles range from 6–22°. There are a spread of Ag–S bond distances ranging from 2.66–3.27 Å. Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with four equivalent PbS6 octahedra, edges with two equivalent PbS6 octahedra, and edges with five equivalent AgS6 octahedra. The corner-sharing octahedra tilt angles range from 12–20°. There are a spread of Pb–S bond distances ranging from 2.91–3.07 Å. Sb3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.54–3.19 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ag1+, one Pb2+, and two equivalent Sb3+ atoms to form a mixture of distorted edge and corner-sharing SAg3Sb2Pb octahedra. The corner-sharing octahedra tilt angles range from 6–14°. In the second S2- site, S2- is bonded to one Ag1+, three equivalent Pb2+, and two equivalent Sb3+ atoms to form distorted SAgSb2Pb3 octahedra that share corners with four equivalent SAgSb2Pb3 octahedra and edges with seven SAg3Sb2Pb octahedra. The corner-sharing octahedra tilt angles range from 8–12°. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ag1+, two equivalent Pb2+, and one Sb3+ atom.
DOI: 10.17188/1277486
title: Materials Data on Pr4MgRu by Materials Project

description: MgPr4Ru crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Pr atoms to form a mixture of corner and face-sharing MgPr9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.17 Å. There are three shorter (3.47 Å) and six longer (3.68 Å) Mg–Pr bond lengths. There are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg and two equivalent Ru atoms. Both Pr–Ru bond lengths are 3.63 Å. In the second Pr site, Pr is bonded in a bent 150 degrees geometry to two equivalent Mg and two equivalent Ru atoms. Both Pr–Ru bond lengths are 2.88 Å. In the third Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Mg and three equivalent Ru atoms. All Pr–Ru bond lengths are 2.97 Å. Ru is bonded in a 6-coordinate geometry to nine Pr atoms.
DOI: 10.17188/1277487
title: Materials Data on La4MgRu by Materials Project

description: MgLa4Ru crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine La atoms to form a mixture of corner and face-sharing MgLa9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.17 Å. There are a spread of Mg–La bond distances ranging from 3.50–3.72 Å. There are three inequivalent La sites. In the first La site, La is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg and two equivalent Ru atoms. Both La–Ru bond lengths are 3.64 Å. In the second La site, La is bonded in a 3-coordinate geometry to three equivalent Mg and three equivalent Ru atoms. All La–Ru bond lengths are 2.99 Å. In the third La site, La is bonded in a bent 150 degrees geometry to two equivalent Mg and two equivalent Ru atoms. Both La–Ru bond lengths are 2.88 Å. Ru is bonded in a 6-coordinate geometry to nine La atoms.
DOI: 10.17188/1277488
title: Materials Data on Cs2KYF6 by Materials Project

description: Cs2KYF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent KF6 octahedra, and faces with four equivalent YF6 octahedra. All Cs–F bond lengths are 3.41 Å. K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent YF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–F bond lengths are 2.62 Å. Y3+ is bonded to six equivalent F1- atoms to form YF6 octahedra that share corners with six equivalent KF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–F bond lengths are 2.20 Å. F1- is bonded in a distorted linear geometry to four equivalent Cs1+, one K1+, and one Y3+ atom.
DOI: 10.17188/1277489
title: Materials Data on VAgSeO5 (SG:57) 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: 10.17188/1277490
title: Materials Data on Al2NiCl8 by Materials Project

description: NiAl2Cl8 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two NiAl2Cl8 ribbons oriented in the (0, 0, 1) direction. Ni2+ is bonded to six Cl1- atoms to form NiCl6 octahedra that share corners with two equivalent AlCl4 tetrahedra and edges with two equivalent AlCl4 tetrahedra. There are four shorter (2.41 Å) and two longer (2.47 Å) Ni–Cl bond lengths. Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share a cornercorner with one NiCl6 octahedra and an edgeedge with one NiCl6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Al–Cl bond distances ranging from 2.11–2.20 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 bent 120 degrees geometry to one Ni2+ and one Al3+ atom. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to one Ni2+ and one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to one Ni2+ and one Al3+ atom.
DOI: 10.17188/1277492
title: Materials Data on U3As4 by Materials Project

description: U3As4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. U4+ is bonded to eight equivalent As3- atoms to form a mixture of distorted edge, face, and corner-sharing UAs8 hexagonal bipyramids. There are four shorter (2.90 Å) and four longer (2.98 Å) U–As bond lengths. As3- is bonded to six equivalent U4+ atoms to form a mixture of distorted edge, face, and corner-sharing AsU6 octahedra. The corner-sharing octahedra tilt angles range from 15–51°.
DOI: 10.17188/1277493
title: Materials Data on Fe2(TeO3)3 by Materials Project

description: Fe2(TeO3)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of Fe–O bond distances ranging from 2.02–2.25 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.94–2.71 Å. In the second Te4+ site, Te4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.94–2.64 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Fe3+ and three Te4+ atoms. In the second O2- site, O2- is bonded to four Te4+ atoms to form distorted corner-sharing OTe4 tetrahedra. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Fe3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+ and two Te4+ atoms.
DOI: 10.17188/1277494
title: Materials Data on Ce3In3Ru2 by Materials Project

description: Ce3Ru2In3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a distorted bent 150 degrees geometry to two equivalent Ru and seven In atoms. There are one shorter (2.47 Å) and one longer (2.63 Å) Ce–Ru bond lengths. There are a spread of Ce–In bond distances ranging from 3.49–3.70 Å. In the second Ce site, Ce is bonded in a 10-coordinate geometry to two equivalent Ru and eight In atoms. Both Ce–Ru bond lengths are 3.39 Å. There are four shorter (3.24 Å) and four longer (3.48 Å) Ce–In bond lengths. Ru is bonded in a 2-coordinate geometry to three Ce and three equivalent In atoms. There are two shorter (2.76 Å) and one longer (2.87 Å) Ru–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to seven Ce, three equivalent Ru, and two equivalent In atoms. There are one shorter (3.23 Å) and one longer (3.28 Å) In–In bond lengths. In the second In site, In is bonded to eight Ce and four equivalent In atoms to form a mixture of face and corner-sharing InCe8In4 cuboctahedra.
DOI: 10.17188/1277495
title: Materials Data on Ce2Bi5Rh3 by Materials Project

description: Ce2Rh3Bi5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 1-coordinate geometry to five Rh and eight Bi atoms. There are a spread of Ce–Rh bond distances ranging from 2.84–3.51 Å. There are a spread of Ce–Bi bond distances ranging from 3.31–3.51 Å. In the second Ce site, Ce is bonded in a 8-coordinate geometry to two equivalent Rh and seven Bi atoms. Both Ce–Rh bond lengths are 3.40 Å. There are a spread of Ce–Bi bond distances ranging from 3.32–3.55 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Rh–Bi bond distances ranging from 2.83–2.91 Å. In the second Rh site, Rh is bonded in a 1-coordinate geometry to three Ce and six Bi atoms. There are a spread of Rh–Bi bond distances ranging from 2.82–3.07 Å. In the third Rh site, Rh is bonded in a 9-coordinate geometry to four equivalent Ce and five Bi atoms. There are a spread of Rh–Bi bond distances ranging from 2.74–2.90 Å. There are five inequivalent Bi sites. In the first Bi site, Bi is bonded in a 3-coordinate geometry to four Ce and three Rh atoms. In the second Bi site, Bi is bonded in a 5-coordinate geometry to two equivalent Ce and three equivalent Rh atoms. In the third Bi site, Bi is bonded in a 4-coordinate geometry to two equivalent Ce and four Rh atoms. In the fourth Bi site, Bi is bonded in a 6-coordinate geometry to two equivalent Ce and four Rh atoms. In the fifth Bi site, Bi is bonded in a 12-coordinate geometry to five Ce and four Rh atoms.
DOI: 10.17188/1277496
title: Materials Data on SrGd2Co2O7 (SG:136) 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: 10.17188/1277497
title: Materials Data on YAl3(BO3)4 by Materials Project

description: YAl3(BO3)4 is Calcite-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Y3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Y–O bond lengths are 2.34 Å. Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.95 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+, one Al3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom.
DOI: 10.17188/1277498
title: Materials Data on Cs2UMoO7 (SG:29) 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: 10.17188/1277499
title: Materials Data on MgH16C4S4N2(O4F3)4 by Materials Project

description: MgH4S4(NO4)2(CHF3)2(CF2)2(H2O)4(HF)2(O2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four difluoromethane molecules, four fluoroform molecules, four hydrofluoric acid molecules, four hydrogen peroxide molecules, eight water molecules, and two MgH4S4(NO4)2 clusters. In each MgH4S4(NO4)2 cluster, Mg2+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Mg–O bond lengths are 1.91 Å. N5+ is bonded in a distorted trigonal planar geometry to one H1+, one S, and one O2- atom. The N–H bond length is 1.09 Å. The N–S bond length is 1.69 Å. The N–O bond length is 1.24 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one S atom. The H–S bond length is 1.34 Å. There are two inequivalent S sites. In the first S site, S is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.57 Å. In the second S site, S is bonded in a 2-coordinate geometry to one N5+, one H1+, and one O2- atom. The S–O bond length is 2.41 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one S atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two S atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one S atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom.
DOI: 10.17188/1277500
title: Materials Data on InP3(HO5)2 by Materials Project

description: InH2P3O10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. In3+ is bonded to five O2- atoms to form InO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.11–2.15 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent InO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent InO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one InO5 trigonal bipyramid and an edgeedge with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.66 Å. There are two 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 0.98 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.45 Å) H–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one P5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in an L-shaped geometry to two equivalent P5+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one P5+ atom.
DOI: 10.17188/1277501
title: Materials Data on BaCa4(CoN2)2 by Materials Project

description: BaCa4(CoN2)2 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. Ba2+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Ba–N bond lengths are 2.93 Å. Ca2+ is bonded to four equivalent N3- atoms to form a mixture of corner and edge-sharing CaN4 trigonal pyramids. There are a spread of Ca–N bond distances ranging from 2.43–2.55 Å. Co1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Co–N bond lengths are 1.79 Å. N3- is bonded in a 6-coordinate geometry to one Ba2+, four equivalent Ca2+, and one Co1+ atom.
DOI: 10.17188/1277502
title: Materials Data on Ce2Zn4Ru by Materials Project

description: Ce2RuZn4 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to twelve equivalent Zn atoms to form a mixture of face and edge-sharing CeZn12 cuboctahedra. There are a spread of Ce–Zn bond distances ranging from 3.15–3.27 Å. In the second Ce site, Ce is bonded in a distorted linear geometry to two equivalent Ru and eight equivalent Zn atoms. Both Ce–Ru bond lengths are 2.60 Å. All Ce–Zn bond lengths are 3.03 Å. Ru is bonded in a 2-coordinate geometry to two equivalent Ce and eight equivalent Zn atoms. All Ru–Zn bond lengths are 2.85 Å. Zn is bonded in a 10-coordinate geometry to five Ce, two equivalent Ru, and three equivalent Zn atoms. There are one shorter (2.55 Å) and two longer (2.66 Å) Zn–Zn bond lengths.