cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1692904
title: Materials Data on Fe2O3F 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: 10.17188/1692905
title: Materials Data on Na2CaVP2O9 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: 10.17188/1692906
title: Materials Data on Li2NiGe3O8 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: 10.17188/1692907
title: Materials Data on LiV(SiO3)2 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: 10.17188/1692908
title: Materials Data on LiPPd2 by Materials Project

description: LiPd2P crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiPd2P ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Pd atoms. Both Li–Pd bond lengths are 2.68 Å. Pd is bonded in a distorted linear geometry to one Li and one P atom. The Pd–P bond length is 2.14 Å. P is bonded in a linear geometry to two equivalent Pd atoms.
DOI: 10.17188/1692909
title: Materials Data on Li4Mn3V2Fe3O16 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: 10.17188/1692910
title: Materials Data on Nd2SbO2 by Materials Project

description: Nd2SbO2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 4-coordinate geometry to four Sb2- and four O2- atoms. There are two shorter (3.75 Å) and two longer (3.76 Å) Nd–Sb bond lengths. There are a spread of Nd–O bond distances ranging from 2.29–2.33 Å. In the second Nd3+ site, Nd3+ is bonded in a 4-coordinate geometry to four Sb2- and four O2- atoms. There are two shorter (3.51 Å) and two longer (3.52 Å) Nd–Sb bond lengths. There are a spread of Nd–O bond distances ranging from 2.31–2.36 Å. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a distorted body-centered cubic geometry to eight Nd3+ atoms. In the second Sb2- site, Sb2- is bonded in a distorted body-centered cubic geometry to eight Nd3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the second O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra.
DOI: 10.17188/1692911
title: Materials Data on FePRh by Materials Project

description: FeRhP crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Fe is bonded in a 11-coordinate geometry to six equivalent Rh and five P atoms. There are two shorter (2.76 Å) and four longer (2.77 Å) Fe–Rh bond lengths. There are one shorter (2.38 Å) and four longer (2.61 Å) Fe–P bond lengths. Rh is bonded in a 10-coordinate geometry to six equivalent Fe and four P atoms. There are two shorter (2.26 Å) and two longer (2.44 Å) Rh–P bond lengths. There are two inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to six equivalent Fe and three equivalent Rh atoms. In the second P site, P is bonded in a 9-coordinate geometry to three equivalent Fe and six equivalent Rh atoms.
DOI: 10.17188/1692912
title: Materials Data on PmDy3 by Materials Project

description: Dy3Pm is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Dy is bonded to eight equivalent Dy and four equivalent Pm atoms to form DyPm4Dy8 cuboctahedra that share corners with twelve equivalent DyPm4Dy8 cuboctahedra, edges with eight equivalent PmDy12 cuboctahedra, edges with sixteen equivalent DyPm4Dy8 cuboctahedra, faces with four equivalent PmDy12 cuboctahedra, and faces with fourteen equivalent DyPm4Dy8 cuboctahedra. All Dy–Dy bond lengths are 3.57 Å. All Dy–Pm bond lengths are 3.57 Å. Pm is bonded to twelve equivalent Dy atoms to form PmDy12 cuboctahedra that share corners with twelve equivalent PmDy12 cuboctahedra, edges with twenty-four equivalent DyPm4Dy8 cuboctahedra, faces with six equivalent PmDy12 cuboctahedra, and faces with twelve equivalent DyPm4Dy8 cuboctahedra.
DOI: 10.17188/1692913
title: Materials Data on Sr3(Cu2Sn)4 by Materials Project

description: Sr3Cu8Sn4 is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to eight Cu and six Sn atoms. There are a spread of Sr–Cu bond distances ranging from 3.28–3.67 Å. There are a spread of Sr–Sn bond distances ranging from 3.37–3.46 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to four equivalent Sr, four Cu, and four Sn atoms. There are two shorter (2.65 Å) and two longer (2.75 Å) Cu–Cu bond lengths. There are a spread of Cu–Sn bond distances ranging from 2.80–3.02 Å. In the second Cu site, Cu is bonded to two equivalent Sr, seven Cu, and three equivalent Sn atoms to form distorted CuSr2Cu7Sn3 cuboctahedra that share corners with four equivalent CuSr2Cu7Sn3 cuboctahedra, corners with five equivalent SnSr4Cu8 cuboctahedra, faces with six equivalent SnSr4Cu8 cuboctahedra, and faces with eight CuSr2Cu7Sn3 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.53–2.76 Å. There are one shorter (2.74 Å) and two longer (2.77 Å) Cu–Sn bond lengths. In the third Cu site, Cu is bonded in a distorted q6 geometry to six equivalent Sr and four Sn atoms. There are three shorter (2.75 Å) and one longer (2.76 Å) Cu–Sn bond lengths. In the fourth Cu site, Cu is bonded to nine Cu and three equivalent Sn atoms to form CuCu9Sn3 cuboctahedra that share corners with three equivalent SnSr4Cu8 cuboctahedra, faces with six equivalent SnSr4Cu8 cuboctahedra, and faces with eight CuSr2Cu7Sn3 cuboctahedra. All Cu–Sn bond lengths are 2.74 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent Sr and eight Cu atoms to form distorted SnSr4Cu8 cuboctahedra that share corners with four equivalent SnSr4Cu8 cuboctahedra, corners with six CuSr2Cu7Sn3 cuboctahedra, faces with eight CuSr2Cu7Sn3 cuboctahedra, and faces with eight equivalent SnSr4Cu8 cuboctahedra. In the second Sn site, Sn is bonded in a 10-coordinate geometry to six equivalent Sr and four Cu atoms.
DOI: 10.17188/1692914
title: Materials Data on Na2CoPO4F 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: 10.17188/1692915
title: Materials Data on La2CoIr by Materials Project

description: La2IrCo crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two La2IrCo ribbons oriented in the (1, 0, 0) direction. La is bonded in a linear geometry to one Ir and one Co atom. The La–Ir bond length is 2.47 Å. The La–Co bond length is 2.24 Å. Ir is bonded in a linear geometry to two equivalent La atoms. Co is bonded in a linear geometry to two equivalent La atoms.
DOI: 10.17188/1692916
title: Materials Data on Sr2(BiPd)3 by Materials Project

description: Sr2(PdBi)3 crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one Sr2(PdBi)3 ribbon oriented in the (0, 0, 1) direction. Sr is bonded in a linear geometry to one Pd and one Bi atom. The Sr–Pd bond length is 2.55 Å. The Sr–Bi bond length is 3.25 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a linear geometry to one Sr and one Bi atom. The Pd–Bi bond length is 2.64 Å. In the second Pd site, Pd is bonded in a linear geometry to two equivalent Bi atoms. Both Pd–Bi bond lengths are 2.50 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a linear geometry to one Sr and one Pd atom. In the second Bi site, Bi is bonded in a linear geometry to two equivalent Pd atoms.
DOI: 10.17188/1692917
title: Materials Data on Er4Ga12Pd by Materials Project

description: Er4PdGa12 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Er is bonded to twelve Ga atoms to form ErGa12 cuboctahedra that share corners with twelve equivalent ErGa12 cuboctahedra, edges with twelve equivalent GaEr4Ga8 cuboctahedra, faces with six equivalent ErGa12 cuboctahedra, faces with six equivalent GaEr4Ga8 cuboctahedra, and faces with two equivalent PdGa6 octahedra. There are six shorter (3.05 Å) and six longer (3.07 Å) Er–Ga bond lengths. Pd is bonded to six equivalent Ga atoms to form PdGa6 octahedra that share corners with twenty-four equivalent GaEr4Ga8 cuboctahedra and faces with eight equivalent ErGa12 cuboctahedra. All Pd–Ga bond lengths are 2.56 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Er and eight Ga atoms to form distorted GaEr4Ga8 cuboctahedra that share corners with four equivalent GaEr4Ga8 cuboctahedra, corners with four equivalent PdGa6 octahedra, edges with eight equivalent ErGa12 cuboctahedra, edges with eight equivalent GaEr4Ga8 cuboctahedra, faces with four equivalent ErGa12 cuboctahedra, and faces with six equivalent GaEr4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 51°. There are four shorter (2.78 Å) and four longer (3.05 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Er, one Pd, and four equivalent Ga atoms.
DOI: 10.17188/1692918
title: Materials Data on Li4Cr3NiO8 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: 10.17188/1692919
title: Materials Data on ScMn2O4 by Materials Project

description: ScMn2O4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent ScO6 octahedra, and edges with four equivalent MnO6 octahedra. There are four shorter (2.09 Å) and two longer (2.20 Å) Sc–O bond lengths. There are two inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six equivalent ScO6 octahedra and corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are two shorter (2.04 Å) and two longer (2.14 Å) Mn–O bond lengths. In the second Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four equivalent ScO6 octahedra. There are four shorter (2.03 Å) and two longer (2.25 Å) Mn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sc3+ and three Mn+2.50+ atoms to form a mixture of distorted edge and corner-sharing OScMn3 trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Sc3+ and two Mn+2.50+ atoms to form a mixture of distorted edge and corner-sharing OSc2Mn2 trigonal pyramids.
DOI: 10.17188/1692920
title: Materials Data on Fe2O3 by Materials Project

description: Fe2O3 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to twelve equivalent O2- atoms to form FeO12 cuboctahedra that share corners with twelve equivalent FeO12 cuboctahedra, faces with six equivalent FeO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. All Fe–O bond lengths are 2.68 Å. In the second Fe3+ site, Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight equivalent FeO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 1.89 Å. O2- is bonded in a linear geometry to six Fe3+ atoms.
DOI: 10.17188/1692921
title: Materials Data on MnCO3 by Materials Project

description: MnCO3 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four formaldehyde molecules and two MnO2 ribbons oriented in the (0, 0, 1) direction. In each MnO2 ribbon, Mn2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Mn–O bond lengths are 1.91 Å. O2- is bonded in a water-like geometry to two equivalent Mn2+ atoms.
DOI: 10.17188/1692922
title: Materials Data on KNbO2F by Materials Project

description: KNbO2F is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded to eight equivalent O2- and four equivalent F1- atoms to form KO8F4 cuboctahedra that share corners with twelve equivalent KO8F4 cuboctahedra, faces with six equivalent KO8F4 cuboctahedra, and faces with eight equivalent NbO4F2 octahedra. All K–O bond lengths are 2.97 Å. All K–F bond lengths are 2.86 Å. Nb4+ is bonded to four equivalent O2- and two equivalent F1- atoms to form NbO4F2 octahedra that share corners with six equivalent NbO4F2 octahedra and faces with eight equivalent KO8F4 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 2.02 Å. Both Nb–F bond lengths are 2.17 Å. O2- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Nb4+ atoms. F1- is bonded to four equivalent K1+ and two equivalent Nb4+ atoms to form a mixture of distorted edge and corner-sharing FK4Nb2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1692924
title: Materials Data on Li3Co(OF)2 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: 10.17188/1692925
title: Materials Data on Y2Mn5Co12 by Materials Project

description: Y2Mn5Co12 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y is bonded in a 9-coordinate geometry to one Mn and fifteen Co atoms. The Y–Mn bond length is 3.11 Å. There are a spread of Y–Co bond distances ranging from 2.95–3.17 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to two equivalent Mn and eight Co atoms. Both Mn–Mn bond lengths are 2.56 Å. All Mn–Co bond lengths are 2.36 Å. In the second Mn site, Mn is bonded in a 4-coordinate geometry to one Y, four Mn, and nine Co atoms. The Mn–Mn bond length is 2.19 Å. There are three shorter (2.56 Å) and six longer (2.65 Å) Mn–Co bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to two equivalent Y, four Mn, and six Co atoms. There are a spread of Co–Co bond distances ranging from 2.41–2.52 Å. In the second Co site, Co is bonded to three equivalent Y, three Mn, and six Co atoms to form a mixture of distorted corner, edge, and face-sharing CoY3Mn3Co6 cuboctahedra. Both Co–Co bond lengths are 2.48 Å.
DOI: 10.17188/1692926
title: Materials Data on PbO2 by Materials Project

description: PbO2 is Baddeleyite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pb4+ is bonded to seven O2- atoms to form a mixture of distorted corner and edge-sharing PbO7 hexagonal pyramids. There are a spread of Pb–O bond distances ranging from 2.23–2.36 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Pb4+ atoms. In the second O2- site, O2- is bonded to four equivalent Pb4+ atoms to form a mixture of distorted corner and edge-sharing OPb4 tetrahedra.
DOI: 10.17188/1692927
title: Materials Data on Ti3C by Materials Project

description: Ti3C is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ti is bonded in a distorted square co-planar geometry to four equivalent C atoms. All Ti–C bond lengths are 2.62 Å. C is bonded to twelve equivalent Ti atoms to form a mixture of corner and face-sharing CTi12 cuboctahedra.
DOI: 10.17188/1692928
title: Materials Data on Re(H3C)6 by Materials Project

description: Re(CH3)6 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four rhenium, hexamethyl- molecules. Re6+ is bonded in a distorted pentagonal pyramidal geometry to six C4- atoms. There are a spread of Re–C bond distances ranging from 2.13–2.15 Å. There are six inequivalent C4- sites. In the first C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Re6+ and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Re6+ and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the third C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Re6+ and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the fourth C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Re6+ and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the fifth C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Re6+ and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the sixth C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Re6+ and three H1+ atoms. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. There are eighteen 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. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom.
DOI: 10.17188/1692929
title: Materials Data on Sm3Co4Ge13 by Materials Project

description: Sm3Co4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to four equivalent Co and twelve equivalent Ge atoms. All Sm–Co bond lengths are 3.13 Å. There are four shorter (3.11 Å) and eight longer (3.14 Å) Sm–Ge bond lengths. Co is bonded in a 6-coordinate geometry to three equivalent Sm and six equivalent Ge atoms. All Co–Ge bond lengths are 2.42 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three equivalent Sm, two equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.99 Å. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.
DOI: 10.17188/1692930
title: Materials Data on Se(OF)2 by Materials Project

description: Se(OF)2 is Iron carbide-derived structured and crystallizes in the tetragonal P4_12_12 space group. The structure is zero-dimensional and consists of four Se(OF)2 clusters. Se6+ is bonded in a tetrahedral geometry to two equivalent O2- and two equivalent F1- atoms. Both Se–O bond lengths are 1.61 Å. Both Se–F bond lengths are 1.75 Å. O2- is bonded in a single-bond geometry to one Se6+ atom. F1- is bonded in a single-bond geometry to one Se6+ atom.
DOI: 10.17188/1692931
title: Materials Data on NaTl2In by Materials Project

description: NaTl2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Na–Tl bond lengths are 3.31 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Na and four equivalent In atoms. All Tl–In bond lengths are 3.31 Å. In is bonded in a body-centered cubic geometry to eight equivalent Tl atoms.
DOI: 10.17188/1692932
title: Materials Data on UCu4Ag by Materials Project

description: UAgCu4 crystallizes in the cubic F-43m space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to four equivalent Ag and twelve equivalent Cu atoms. All U–Ag bond lengths are 3.10 Å. All U–Cu bond lengths are 2.97 Å. Ag is bonded in a 4-coordinate geometry to four equivalent U and twelve equivalent Cu atoms. All Ag–Cu bond lengths are 2.96 Å. Cu is bonded to three equivalent U, three equivalent Ag, and six equivalent Cu atoms to form a mixture of face, edge, and corner-sharing CuU3Cu6Ag3 cuboctahedra. There are three shorter (2.51 Å) and three longer (2.55 Å) Cu–Cu bond lengths.
DOI: 10.17188/1692933
title: Materials Data on Eu(Al2Cu)4 by Materials Project

description: Eu(CuAl2)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to eight equivalent Cu and twelve Al atoms. All Eu–Cu bond lengths are 3.39 Å. There are four shorter (3.08 Å) and eight longer (3.22 Å) Eu–Al bond lengths. Cu is bonded in a 12-coordinate geometry to two equivalent Eu, two equivalent Cu, and eight Al atoms. Both Cu–Cu bond lengths are 2.57 Å. There are four shorter (2.57 Å) and four longer (2.70 Å) Cu–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Eu, four equivalent Cu, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.83 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Eu, four equivalent Cu, and six Al atoms. Both Al–Al bond lengths are 2.76 Å.