Redetermination of metarossite, CaV5+ 2O6·2H2O

Anaïs Kobsch, Robert T Downs, Kenneth J. Domanik

Research output: Contribution to journalArticle

Abstract

The crystal structure of metarossite, ideally CaV2O6·2H2O [chemical name: calcium divanadium(V) hexaoxide dihydrate], was first determined using precession photographs, with fixed isotropic displacement parameters and without locating the positions of the H atoms, leading to a reliability factor R = 0.11 [Kelsey & Barnes (1960). Can. Mineral. 6, 448-466]. This communication reports a structure redetermination of this mineral on the basis of single-crystal X-ray diffraction data of a natural sample from the Blue Cap mine, San Juan County, Utah, USA (R1 = 0.036). Our study not only confirms the structural topology reported in the previous study, but also makes possible the refinement of all non-H atoms with anisotropic displacement parameters and all H atoms located. The metarossite structure is characterized by chains of edge-sharing [CaO8] polyhedra parallel to [100] that are themselves connected by chains of alternating [VO5] trigonal bipyramids parallel to [010]. The two H2O molecules are bonded to Ca. Analysis of the displacement parameters show that the [VO5] chains librate around [010]. In addition, we measured the Raman spectrum of metarossite and compared it with IR and Raman data previously reported. Moreover, heating of metarossite led to a loss of water, which results in a transformation to the brannerite-type structure, CaV2O6, implying a possible dehydration pathway for the compounds M 2+V2O6·xH2O, with M = Cu, Cd, Mg or Mn, and x = 2 or 4.

Original languageEnglish (US)
Pages (from-to)1280-1284
Number of pages5
JournalActa Crystallographica Section E: Crystallographic Communications
Volume72
DOIs
StatePublished - 2016

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Atoms
Minerals
minerals
atoms
R Factors
polyhedrons
photographs
Dehydration
precession
caps
dehydration
Raman scattering
calcium
Calcium
topology
Crystal structure
communication
Topology
Single crystals
Raman spectra

Keywords

  • brannerite
  • crystal structure
  • hydrogen bonds
  • metarossite
  • phase transformation
  • redetermination

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics

Cite this

Redetermination of metarossite, CaV5+ 2O6·2H2O. / Kobsch, Anaïs; Downs, Robert T; Domanik, Kenneth J.

In: Acta Crystallographica Section E: Crystallographic Communications, Vol. 72, 2016, p. 1280-1284.

Research output: Contribution to journalArticle

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