Regular and Modulated Tantalum Seleno-Chlorides: Synthesis and Structure of Chain Compounds Ta4Se16(TaCl6)2 and (TaSe4)18(TaCl6)10

Regular and Modulated Tantalum Seleno-Chlorides: Synthesis and Structure of Chain Compounds Ta4Se16(TaCl6)2 and (TaSe4)18(TaCl6)10 Full article

Journal

Inorganic Chemistry
ISSN: 0020-1669 , E-ISSN: 1520-510X

Output data

Year: 2026, Volume: 65, Number: 30, Pages: 17525–17537 Pages count : DOI: 10.1021/acs.inorgchem.6c02088

Authors

Poltarak Pavel ¹ , Bolotina Nadezhda ² , Rashchenko Sergey ³ , Fedorov Andrey ¹ , Ermakov Vladimir ¹ , Kuznetsov Vitalii ¹ , Lavrov Alexander ¹ , Artemkina Sofya ¹ , Fedorov Vladimir ¹

Affiliations

1	Nikolaev Institute of Inorganic Chemistry SB RAS, 3, Akad. Lavrentiev Ave., Novosibirsk 630090, Russia
2	Shubnikov Institute of Crystallography, Kurchatov Complex of Crystallography and Photonics, National Research Center ‘Kurchatov Institute’, 59, Leninskiy Prospekt, Moscow 119333, Russia
3	Sobolev Institute of Geology and Mineralogy, SB RAS, 3, Acad. Koptyug Prospekt, Novosibirsk 630090, Russia

Funding (2)

1		FWUZ-2025-0003
2	Russian Science Foundation

The first tantalum seleno-chlorides were synthesized as two modifications of compound Ta4Se16(TaCl6)2 containing a modulated polymeric an infinite chains {Ta(Se2)2} with commensurate (1) and an incommensurate (2) modulation. Both phases were obtained while heating the mixture of TaSe2, Se and Ta2Cl10 in a two-zone ampoule with 350/340 С gradient. The modulated phase 2 as a crystalline product was isolated from the cooler end of the ampoule, and a mixture of 1 and 2 were placed in collected from the hot end. Crystal structure of 1 (space group P-1, unit cell parameters a=12.2375(3), b=12.7820(4), c=13.6349(4) Å, α=66.633(1)°, β=66.310(1)°, γ=78.725(1)°, Z=4, V=1791.20(9) Å3) includes positively charged chains {TaSe4}0.5+ and molecular anionic complexes [TaCl6]–. In the chains {TaSe4}, Ta...Ta distances change in the sequence: ... 3.184; 3.112; 3.152; 3.335Å… . Crystal structure of the compound 2, incommensurately modulated (orthorhombic space group ***, a = 3.1555(3) Å, b = 16.0767(13) Å, c = 19.0654(8) Å, modulation vector q = 0.278·a*), is characterized by a diversity of Ta…Ta distances in the infinite chains {TaSe4}: 2.46 – 2.81 Å. In this work, we discuss synthesis and characterization of the compounds 1 and 2, their crystal structures as well as magnetic properties of sample 2. The discussion of experimental data is supported by DFT estimation of enthalpies (T=0).

Poltarak P. , Bolotina N. , Rashchenko S. , Fedorov A. , Ermakov V. , Kuznetsov V. , Lavrov A. , Artemkina S. , Fedorov V.
Regular and Modulated Tantalum Seleno-Chlorides: Synthesis and Structure of Chain Compounds Ta4Se16(TaCl6)2 and (TaSe4)18(TaCl6)10
Inorganic Chemistry. 2026. V.65. N30. P.17525–17537. DOI: 10.1021/acs.inorgchem.6c02088 WOS Scopus

Submitted:	Apr 24, 2026
Accepted:	Jul 8, 2026
Published print:	Aug 3, 2026

≡ Web of science:	WOS:001824486000001
≡ Scopus:	2-s2.0-105046508162