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Title: Structure and Bonding in [Sb@In8Sb12]3– and [Sb@In8Sb12]5–

Abstract

Abstract We report the characterization of the compound [K([2.2.2]crypt)] 4 [In 8 Sb 13 ], which proves to contain a 1:1 mixture of [Sb@In 8 Sb 12 ] 3− and [Sb@In 8 Sb 12 ] 5− . The tri‐anion displays perfect T h symmetry, the first completely inorganic molecule to do so, and contains eight equivalent In 3+ centers in a cube. The gas‐phase potential energy surface of the penta‐anion has eight equivalent minima where the extra pair of electrons is localized on one In + center, and these minima are linked by low‐lying transition states where the electron pair is delocalized over two adjacent centers. The best fit to the electron density is obtained from a model where the structure of the 5− cluster lies close to the gas‐phase transition state.

Authors:
 [1];  [2];  [3];  [2];  [4];  [5];  [5];  [6]; ORCiD logo [2]; ORCiD logo [7]
+ Show Author Affiliations
  1. Nankai Univ., Tianjin (China); Central South Univ., Hunan (People's Republic of China)
  2. Utah State Univ., Logan, UT (United States)
  3. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
  4. Chinese Academy of Sciences, Jilin (China)
  5. Tsinghua Univ., Beijing (China)
  6. Univ. of Oxford, Oxford (United Kingdom)
  7. Nankai Univ., Tianjin (China); Chinese Academy of Sciences, Jilin (China)
Publication Date:
Research Org.:
Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1511265
Alternate Identifier(s):
OSTI ID: 1545644
Report Number(s):
LA-UR-19-21142
Journal ID: ISSN 1433-7851
Grant/Contract Number:  
89233218CNA000001
Resource Type:
Accepted Manuscript
Journal Name:
Angewandte Chemie (International Edition)
Additional Journal Information:
Journal Name: Angewandte Chemie (International Edition); Journal Volume: 58; Journal Issue: 25; Journal ID: ISSN 1433-7851
Publisher:
Wiley
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Antimony; Indium; Th symmetry; Zintl clusters

Citation Formats

Liu, Chao, Tkachenko, Nikolay V., Popov, Ivan A., Fedik, Nikita, Min, Xue, Xu, Cong -Qiao, Li, Jun, McGrady, John E., Boldyrev, Alexander I., and Sun, Zhong -Ming. Structure and Bonding in [Sb@In8Sb12]3– and [Sb@In8Sb12]5–. United States: N. p., 2019. Web. doi:10.1002/anie.201904109.
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Liu, Chao, Tkachenko, Nikolay V., Popov, Ivan A., Fedik, Nikita, Min, Xue, Xu, Cong -Qiao, Li, Jun, McGrady, John E., Boldyrev, Alexander I., & Sun, Zhong -Ming. Structure and Bonding in [Sb@In8Sb12]3– and [Sb@In8Sb12]5–. United States. https://doi.org/10.1002/anie.201904109
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Liu, Chao, Tkachenko, Nikolay V., Popov, Ivan A., Fedik, Nikita, Min, Xue, Xu, Cong -Qiao, Li, Jun, McGrady, John E., Boldyrev, Alexander I., and Sun, Zhong -Ming. Tue . "Structure and Bonding in [Sb@In8Sb12]3– and [Sb@In8Sb12]5–". United States. https://doi.org/10.1002/anie.201904109. https://www.osti.gov/servlets/purl/1511265.
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@article{osti_1511265,
title = {Structure and Bonding in [Sb@In8Sb12]3– and [Sb@In8Sb12]5–},
author = {Liu, Chao and Tkachenko, Nikolay V. and Popov, Ivan A. and Fedik, Nikita and Min, Xue and Xu, Cong -Qiao and Li, Jun and McGrady, John E. and Boldyrev, Alexander I. and Sun, Zhong -Ming},
abstractNote = {Abstract We report the characterization of the compound [K([2.2.2]crypt)] 4 [In 8 Sb 13 ], which proves to contain a 1:1 mixture of [Sb@In 8 Sb 12 ] 3− and [Sb@In 8 Sb 12 ] 5− . The tri‐anion displays perfect T h symmetry, the first completely inorganic molecule to do so, and contains eight equivalent In 3+ centers in a cube. The gas‐phase potential energy surface of the penta‐anion has eight equivalent minima where the extra pair of electrons is localized on one In + center, and these minima are linked by low‐lying transition states where the electron pair is delocalized over two adjacent centers. The best fit to the electron density is obtained from a model where the structure of the 5− cluster lies close to the gas‐phase transition state.},
doi = {10.1002/anie.201904109},
journal = {Angewandte Chemie (International Edition)},
number = 25,
volume = 58,
place = {United States},
year = {Tue Apr 23 00:00:00 EDT 2019},
month = {Tue Apr 23 00:00:00 EDT 2019}
}
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