Editing Skutterudite (section)

== Structure ==
[[Image:Skutterudite-structure-large.jpg|thumb|left|The skutterudite unit cell.]]

The crystal structure of the skutterudite mineral was determined in 1928 by Oftedahl to be cubic, belonging to [[space group]] Im {{overline|3}} (number 204).<ref>{{cite journal | vauthors=((Nolas, G. S.)), ((Morelli, D. T.)), ((Tritt, T. M.)) | journal=Annual Review of Materials Science | title=SKUTTERUDITES: A Phonon-Glass-Electron Crystal Approach to Advanced Thermoelectric Energy Conversion Applications | volume=29 | issue=1 | pages=89–116 | date=1999 | issn=0084-6600 | doi=10.1146/ANNUREV.MATSCI.29.1.89| bibcode=1999AnRMS..29...89N }}</ref><ref>{{cite journal |last1=Oftedal |first1=I. |year=1926 |title=The crystal structure of skutterudite and related minerals |journal=Norsk Geologisk Tidsskrift |volume=8 |pages=250–257 |url=https://foreninger.uio.no/ngf/ngt/pdfs/NGT_08_4_250-257.pdf |access-date=13 March 2022}}</ref>

The unit cell of a skutterudite consists of a total of 32 atoms,<ref>{{Cite journal |last=Zhang |first=Shuye |last2=Xu |first2=Sunwu |last3=Gao |first3=Hui |last4=Lu |first4=Qingshuang |last5=Lin |first5=Tiesong |last6=He |first6=Peng |last7=Geng |first7=Huiyuan |date=January 2020 |title=Characterization of multiple-filled skutterudites with high thermoelectric performance |url=https://linkinghub.elsevier.com/retrieve/pii/S0925838819335182 |journal=Journal of Alloys and Compounds |language=en |volume=814 |pages=152272 |doi=10.1016/j.jallcom.2019.152272}}</ref> arranged in eight smaller cubes composed of cobalt atoms, which form octahedra with cobalt at the center. Six of these cubes are filled with planar square rings of arsenic, each oriented parallel to one of the unit cell's edges.<ref name="s630">{{cite book |last=Uher |first=Ctirad |url=https://linkinghub.elsevier.com/retrieve/pii/S0080878422000321 |title=Semiconductors and Semimetals |date=2022 |publisher=Elsevier |isbn=978-0-323-98933-6 |volume=111 |page= |chapter=Skutterudites: Prospective novel thermoelectrics |doi=10.1016/bs.semsem.2022.08.004 |access-date=29 May 2025}}</ref> In its structure, at the 2''a'' [[Wyckoff positions|Wyckoff position]], there are two large structural voids—each approximately five [[Angstrom|angstroms]] in size—that can be filled with impurity atoms.<ref>{{Cite journal |last=Nieroda |first=P. |last2=Kutorasinski |first2=K. |last3=Tobola |first3=J. |last4=Wojciechowski |first4=K. T. |date=June 2014 |title=Search for Resonant-Like Impurity in Ag-Doped CoSb3 Skutterudite: Theoretical and Experimental Study |url=http://link.springer.com/10.1007/s11664-013-2833-3 |journal=Journal of Electronic Materials |language=en |volume=43 |issue=6 |pages=1681–1688 |doi=10.1007/s11664-013-2833-3 |issn=0361-5235}}</ref><ref>{{Cite journal |last=Volja |first=Dmitri |last2=Kozinsky |first2=Boris |last3=Li |first3=An |last4=Wee |first4=Daehyun |last5=Marzari |first5=Nicola |last6=Fornari |first6=Marco |date=2012-06-22 |title=Electronic, vibrational, and transport properties of pnictogen-substituted ternary skutterudites |url=https://link.aps.org/doi/10.1103/PhysRevB.85.245211 |journal=Physical Review B |language=en |volume=85 |issue=24 |doi=10.1103/PhysRevB.85.245211 |issn=1098-0121}}</ref> Together with the unit cell size and the assigned space group, the parameters mentioned above fully describe the crystalline structure of the material. This structure is commonly referred to as a skutterudite structure.<ref>{{Cite journal |last=Laufek |first=F. |last2=Navrátil |first2=J. |last3=Plášil |first3=J. |last4=Plecháček |first4=T. |last5=Drašar |first5=č. |date=June 2009 |title=Synthesis, crystal structure and transport properties of skutterudite-related CoSn1.5Se1.5 |url=https://linkinghub.elsevier.com/retrieve/pii/S0925838809001455 |journal=Journal of Alloys and Compounds |language=en |volume=479 |issue=1-2 |pages=102–106 |doi=10.1016/j.jallcom.2009.01.067}}</ref>