Structural Stability Diagram of ALnP2S6 Compounds (A = Na, K, Rb, Cs; Ln = Lanthanide)

Leslie M. Schoop; Roland Eger; Reinhard K. Kremer; Alexander Kuhn; Jürgen Nuss; Bettina V. Lotsch

doi:10.1021/acs.inorgchem.6b02052

Structural Stability Diagram of ALnP₂S₆ Compounds (A = Na, K, Rb, Cs; Ln = Lanthanide)

Leslie M. Schoop
, Roland Eger
, Reinhard K. Kremer
, Alexander Kuhn
, Jürgen Nuss
, Bettina V. Lotsch

Research output: Contribution to journal › Article › peer-review

37 Scopus citations

Abstract

Thiophosphate compounds have been studied extensively in the past for their rich structural variations and for a large variety of interesting properties. Here, we report 11 new phases with the composition ALnP₂S₆ (A = Na, K, Rb, Cs; Ln = lanthanide). These new thiophosphates crystallize in four different structure types, with the space groups Fdd2, P1̅, P2₁, and P2₁/c, respectively. All phases are insulating and the calculated band gaps range between 3 eV and 3.5 eV. Magnetic measurements on the compounds with open f-shells show paramagnetic behavior and magnetic moments that match the expected free ion values of the respective lanthanide cations. We present a structural stability phase diagram for the ALnP₂S₆ family of compounds, which reveals a clear relationship between ionic radii and the preferred crystal structure, as well as stability regions to form ALnP₂S₆-type phases.

Original language	English (US)
Pages (from-to)	1121-1131
Number of pages	11
Journal	Inorganic Chemistry
Volume	56
Issue number	3
DOIs	https://doi.org/10.1021/acs.inorgchem.6b02052
State	Published - Feb 6 2017
Externally published	Yes

All Science Journal Classification (ASJC) codes

Inorganic Chemistry
Physical and Theoretical Chemistry

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10.1021/acs.inorgchem.6b02052

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title = "Structural Stability Diagram of ALnP2S6 Compounds (A = Na, K, Rb, Cs; Ln = Lanthanide)",

abstract = "Thiophosphate compounds have been studied extensively in the past for their rich structural variations and for a large variety of interesting properties. Here, we report 11 new phases with the composition ALnP2S6 (A = Na, K, Rb, Cs; Ln = lanthanide). These new thiophosphates crystallize in four different structure types, with the space groups Fdd2, P1̅, P21, and P21/c, respectively. All phases are insulating and the calculated band gaps range between 3 eV and 3.5 eV. Magnetic measurements on the compounds with open f-shells show paramagnetic behavior and magnetic moments that match the expected free ion values of the respective lanthanide cations. We present a structural stability phase diagram for the ALnP2S6 family of compounds, which reveals a clear relationship between ionic radii and the preferred crystal structure, as well as stability regions to form ALnP2S6-type phases.",

author = "Schoop, \{Leslie M.\} and Roland Eger and Kremer, \{Reinhard K.\} and Alexander Kuhn and J{\"u}rgen Nuss and Lotsch, \{Bettina V.\}",

note = "Publisher Copyright: {\textcopyright} 2017 American Chemical Society.",

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doi = "10.1021/acs.inorgchem.6b02052",

language = "English (US)",

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pages = "1121--1131",

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T1 - Structural Stability Diagram of ALnP2S6 Compounds (A = Na, K, Rb, Cs; Ln = Lanthanide)

AU - Schoop, Leslie M.

AU - Eger, Roland

AU - Kremer, Reinhard K.

AU - Kuhn, Alexander

AU - Nuss, Jürgen

AU - Lotsch, Bettina V.

PY - 2017/2/6

Y1 - 2017/2/6

N2 - Thiophosphate compounds have been studied extensively in the past for their rich structural variations and for a large variety of interesting properties. Here, we report 11 new phases with the composition ALnP2S6 (A = Na, K, Rb, Cs; Ln = lanthanide). These new thiophosphates crystallize in four different structure types, with the space groups Fdd2, P1̅, P21, and P21/c, respectively. All phases are insulating and the calculated band gaps range between 3 eV and 3.5 eV. Magnetic measurements on the compounds with open f-shells show paramagnetic behavior and magnetic moments that match the expected free ion values of the respective lanthanide cations. We present a structural stability phase diagram for the ALnP2S6 family of compounds, which reveals a clear relationship between ionic radii and the preferred crystal structure, as well as stability regions to form ALnP2S6-type phases.

AB - Thiophosphate compounds have been studied extensively in the past for their rich structural variations and for a large variety of interesting properties. Here, we report 11 new phases with the composition ALnP2S6 (A = Na, K, Rb, Cs; Ln = lanthanide). These new thiophosphates crystallize in four different structure types, with the space groups Fdd2, P1̅, P21, and P21/c, respectively. All phases are insulating and the calculated band gaps range between 3 eV and 3.5 eV. Magnetic measurements on the compounds with open f-shells show paramagnetic behavior and magnetic moments that match the expected free ion values of the respective lanthanide cations. We present a structural stability phase diagram for the ALnP2S6 family of compounds, which reveals a clear relationship between ionic radii and the preferred crystal structure, as well as stability regions to form ALnP2S6-type phases.

UR - https://www.scopus.com/pages/publications/85011961002

UR - https://www.scopus.com/pages/publications/85011961002#tab=citedBy

U2 - 10.1021/acs.inorgchem.6b02052

DO - 10.1021/acs.inorgchem.6b02052

M3 - Article

C2 - 28067494

AN - SCOPUS:85011961002

SN - 0020-1669

VL - 56

SP - 1121

EP - 1131

JO - Inorganic Chemistry

JF - Inorganic Chemistry

IS - 3

ER -

Structural Stability Diagram of ALnP₂S₆ Compounds (A = Na, K, Rb, Cs; Ln = Lanthanide)

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