title: Structural Stability Diagram of ALnP2S6Compounds (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 ALnP2S6family 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.
authors.affiliation: Max Planck Institute for Solid State Research, Heisenbergstr. 1, 70569 Stuttgart, Germany.
authors.forename: Leslie M
authors.initials: LM
authors.lastname: Schoop
authors.affiliation: Max Planck Institute for Solid State Research, Heisenbergstr. 1, 70569 Stuttgart, Germany.
authors.forename: Roland
authors.initials: R
authors.lastname: Eger
authors.affiliation: Max Planck Institute for Solid State Research, Heisenbergstr. 1, 70569 Stuttgart, Germany.
authors.forename: Reinhard K
authors.initials: RK
authors.lastname: Kremer
authors.affiliation: Max Planck Institute for Solid State Research, Heisenbergstr. 1, 70569 Stuttgart, Germany.
authors.forename: Alexander
authors.initials: A
authors.lastname: Kuhn
authors.affiliation: Max Planck Institute for Solid State Research, Heisenbergstr. 1, 70569 Stuttgart, Germany.
authors.forename: Jürgen
authors.initials: J
authors.lastname: Nuss
authors.affiliation: Max Planck Institute for Solid State Research, Heisenbergstr. 1, 70569 Stuttgart, Germany.|Department of Chemistry, Ludwig-Maximilians-Universität München , Butenandtstr. 5-13, 81377 München, Germany.|Nanosystems Initiative Munich (NIM) & Center for Nanoscience, Schellingstr. 4, 80799 München, Germany.
authors.forename: Bettina V
authors.identifier: http://orcid.org/0000-0002-3094-303X
authors.initials: BV
authors.lastname: Lotsch