Crystal structure refinement of MnTe2, MnSe2, and MnS2: Cation-anion and anion-anion bonding distances in pyrite-type structures

Makoto Tokuda, Akira Yoshiasa, Tsutomu Mashimo, Hiroshi Arima, Hidetomo Hongu, Tsubasa Tobase, Akihiko Nakatsuka, Kazumasa Sugiyama

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12 Citations (Scopus)


The stability of hauerite (MnS2) as compared to that of pyrite (FeS2) can be explained by the long Mn-S distance and departure from the typical pyrite-type structures. The structural differences of MnX2 compounds (X=S, Se, and Te) are the result of spin configurations that are different than those of other MX2 compounds; however, the arrangement of d-electrons and the size of the ions in MnX2 compounds do not clearly explain why Mn2+ in MnX2 does not exist as a low spin state. To investigate the structural differences of MnX2 compounds, we synthesized single-crystal MnTe2 and MnSe2 and performed single-crsytal X-ray diffraction experiments. The single-crystal X-ray diffraction experiments were conducted on MnTe2 [a=6.9513(1) Å, u-parameter=0.38554(2), space group Pa3̄ , Z=4], MnSe2 [a=6.4275(2) Å, u-parameter=0.39358(2)], MnS2 [hauerite; a=6.1013(1) Å, u-parameter=0.40105(4), obtained from Osorezan, Aomori, Japan], and FeS2 [pyrite; a=5.4190(1) Å, u-parameter 0.38484(5), obtained from Kawarakoba, Nagasaki, Japan]. The X-ray intensity datasets of these compounds do not show any evidence of symmetry reduction. In MnS2, the S-S distance is 2.0915(8) Å, which is significantly shorter than that of FeS2 (2.1618(9) Å), and the mean square displacement of S (U11=0.00915(9) Å2) is smaller than that of Mn (U11=0.01137(9) Å2). The thermal vibration characteristics of MnX2 compounds are significantly different than those of FeS2. Based on structural refinement data, we discuss the low spin state of MnX2 compounds and the structural stability of pyrite-type structures.

Original languageEnglish
Pages (from-to)371-377
Number of pages7
JournalZeitschrift fur Kristallographie - Crystalline Materials
Issue number6
Publication statusPublished - 2019 Jun 1


  • Debye temperature
  • MnSe
  • MnTe
  • hauerite
  • pyrite-type


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