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dc.contributor.author
Abia, Carmen
dc.contributor.author
Lopez, Carlos Alberto
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dc.contributor.author
Gainza, Javier
dc.contributor.author
Rodrigues, João Elias F. S.
dc.contributor.author
Fernández Díaz, María Teresa
dc.contributor.author
Céspedes, Eva
dc.contributor.author
Martínez, José Luis
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dc.contributor.author
Alonso, José Antonio
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dc.date.available
2024-04-05T17:41:25Z
dc.date.issued
2023-05
dc.identifier.citation
Abia, Carmen; Lopez, Carlos Alberto; Gainza, Javier; Rodrigues, João Elias F. S.; Fernández Díaz, María Teresa; et al.; Novel high-temperature phase and crystal structure evolution of CsCuBr3 halide identified by neutron powder diffraction; Royal Society of Chemistry; CrystEngComm; 25; 31; 5-2023; 4417-4426
dc.identifier.issn
1466-8033
dc.identifier.uri
http://hdl.handle.net/11336/232192
dc.description.abstract
The search for novel lead-free materials with potential optoelectronic applications is a main research topic nowadays for an environment-friendly energy transition. Based on promising all-inorganic CsPbBr3 perovskite, we tested here the substitution of toxic Pb2+ with Cu2+ and explored the understudied CsCuBr3 halide. We present a mechanically-synthesized CsCuBr3 specimen obtained by ball milling, consisting of a well-crystallized and pure sample. Calorimetric measurements revealed a thermal event suggesting a structural phase transition around 422 K, immediately below the decomposition of the sample due to Br loss. A detailed structural analysis was carried out using neutron powder diffraction data from 20 to 420 K, focusing on the evolution of the orthorhombic phase (space-group: C2221) up to 400 K; this crystal arrangement consists of dimer units of face-sharing [CuBr6] octahedra containing Cu–Cu dimers with conspicuously short distances that account for the magnetic coupling between Cu2+ spins described before. Additionally, at 420 K, we identified a novel high-temperature phase as described in the hexagonal P6522 space group, where infinite chains of [CuBr4] square-planar units were observed. An additional study considering the Debye model was carried out, providing information on the relative Cs–Br and Cu–Br chemical bonds. From diffuse reflectance UV-Vis measurements, an optical gap of ∼1.8 eV was estimated for the orthorhombic phase at room temperature. Magnetic measurements indicate that the effective magnetization behavior versus temperature appears close to linear and seems to extrapolate to zero (smaller than 10−5 μB/Cu atom) at temperatures above 420 K, coinciding with onset of phase transition.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Royal Society of Chemistry
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dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc/2.5/ar/
dc.subject
High-temperature
dc.subject.classification
Química Inorgánica y Nuclear
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dc.subject.classification
Ciencias Químicas
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dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
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dc.title
Novel high-temperature phase and crystal structure evolution of CsCuBr3 halide identified by neutron powder diffraction
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2024-03-25T12:22:56Z
dc.journal.volume
25
dc.journal.number
31
dc.journal.pagination
4417-4426
dc.journal.pais
Reino Unido
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dc.journal.ciudad
Cambridge
dc.description.fil
Fil: Abia, Carmen. Instituto de Ciencia de Materiales de Madrid; España
dc.description.fil
Fil: Lopez, Carlos Alberto. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia. Área Química General e Inorgánica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Investigaciones en Tecnología Química. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia. Instituto de Investigaciones en Tecnología Química; Argentina. Instituto de Ciencia de Materiales de Madrid; España
dc.description.fil
Fil: Gainza, Javier. Instituto de Ciencia de Materiales de Madrid; España
dc.description.fil
Fil: Rodrigues, João Elias F. S.. European Synchrotron Radiation Facility; Francia
dc.description.fil
Fil: Fernández Díaz, María Teresa. Institut Laue Langevin; Francia
dc.description.fil
Fil: Céspedes, Eva. Instituto de Ciencia de Materiales de Madrid; España
dc.description.fil
Fil: Martínez, José Luis. Instituto de Ciencia de Materiales de Madrid; España
dc.description.fil
Fil: Alonso, José Antonio. Instituto de Ciencia de Materiales de Madrid; España
dc.journal.title
CrystEngComm
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dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1039/d3ce00432e
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://pubs.rsc.org/en/content/articlelanding/2023/ce/d3ce00432e
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