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We report on the computational design of a zinc-rich D3h (1A1\u2032) B3Zn6\u2212 alloy cluster, whose global-minimum structure is a hybrid between prismatic, sandwich-like, and core\u2013shell tubular geometries. The binary cluster features a linear B3 chain along its C3 axis, as well as three lateral Zn\u2013Zn dimers, in which a central B atom is sandwiched by two quasi-planar BZn3 units in an eclipsed form. Chemical bonding analyses show that the B3 chain motif has Lewis-type B\u2013B \u03c3 single bonds and a pair of orthogonal three-center two-electron (3c-2e) \u03c0 bonds, collectively leading to a B\u2013B bond order of two. Stabilizing a boron single chain is scarce in the literature, as is observing a series of double B=B bonds in a monoatomic chain fashion. The triangular pyramid BZn3 units are each in a unique triplet \u03c32\u03c3*1\u03c3*1 configuration, thus rendering \u03c3 aromaticity to the cluster according to the reversed 4n H\u00fcckel rule. It is proposed that the alloy cluster can be rationalized using the concept of electronic transmutation, wherein a close chemical analogy to the carbon dioxide (CO2) molecule is established.<\/jats:p>","DOI":"10.1063\/5.0257359","type":"journal-article","created":{"date-parts":[[2025,3,18]],"date-time":"2025-03-18T10:59:37Z","timestamp":1742295577000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":2,"title":["Boron-based B3Zn6\u2212 alloy cluster as a hybrid between prismatic and sandwich-like structures: Stabilization of a linear B3 chain motif using electronic transmutation"],"prefix":"10.1063","volume":"162","author":[{"given":"Fang-Lin","family":"Liu","sequence":"first","affiliation":[{"name":"Nanocluster Laboratory, Institute of Molecular Science, Shanxi University , Taiyuan 030006,","place":["China"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0000-3816-5263","authenticated-orcid":false,"given":"Shu-Juan","family":"Gao","sequence":"additional","affiliation":[{"name":"Nanocluster Laboratory, Institute of Molecular Science, Shanxi University , Taiyuan 030006,","place":["China"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1592-0534","authenticated-orcid":false,"given":"Hua-Jin","family":"Zhai","sequence":"additional","affiliation":[{"name":"Nanocluster Laboratory, Institute of Molecular Science, Shanxi University , Taiyuan 030006,","place":["China"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2025,3,18]]},"reference":[{"key":"2025031810592956400_c1","doi-asserted-by":"publisher","first-page":"2811","DOI":"10.1016\/j.ccr.2006.03.032","article-title":"All-boron aromatic clusters as potential new inorganic ligands and building blocks in chemistry","volume":"250","year":"2006","journal-title":"Coord. 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