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Redetermination of the structure of 5C pyrrhotite at low temperature and at room temperature
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David C. Liles
Veröffentlicht/Copyright:
2. April 2015
Abstract
The crystal structure of a 5C pyrrhotite from Silberberg Mine, Bodenmais, Germany, has been determined at 120 and 293 K in space group P21. The low-temperature structure refined to R = 0.0261 for 5727 data with Io > 2σ(Io) and R = 0.0354 for all 7121 data. The room-temperature structure of the same crystal refined to R = 0.0383 for 2471 data with Io > 2σ(Io) and R = 0.0550 for all 3419 data. In addition, the diffraction data of a 5C pyrrhotite crystal from Copper Cliff Mine, Sudbury, Canada, previously refined in space group Cmce, has been transformed and also refined in space group P21. This structure refined to R = 0.0441 for 2701 data with Io > 2σ(Io) and R = 0.0672 for all 3843 data, which is a substantial improvement over the previous refinement. The structure is characterized by iron vacancy avoidance within a layer, and with partially occupied sites projecting on top of each other in adjacent layers. Two half-occupied sites and two sites each with occupancy of 0.88 are present in the Bodenmais structure, together with one site with occupancy of 0.28. The distribution in the crystal from Sudbury is slightly different and cannot be described with the same number of partially occupied sites. Broadly, however, the two structures are similar.
Received: 2011-5-17
Accepted: 2011-10-9
Published Online: 2015-4-2
Published in Print: 2012-2-1
© 2015 by Walter de Gruyter Berlin/Boston
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Artikel in diesem Heft
- Redetermination of the structure of 5C pyrrhotite at low temperature and at room temperature
- Thermal elastic behavior of CaSiO3-walstromite: A powder X-ray diffraction study up to 900 °C
- Magnesiohögbomite-2N4S: A new polysome from the central Sør Rondane Mountains, East Antarctica
- Hanjiangite, a new barium-vanadium phyllosilicate carbonate mineral from the Shiti barium deposit in the Dabashan region, China
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- Phase stability and elastic properties of the NAL and CF phases in the NaMg2Al5SiO12 system from first principles
- Redistribution of REE, Y, Th, and U at high pressure: Allanite-forming reactions in impure meta-quartzites (Sesia Zone, Western Italian Alps)
- MAS NMR measurements and ab initio calculations of the 29Si chemical shifts in dumortierite and holtite
- Aluminum ordering and clustering in Al-rich synthetic phlogopite: {1H} → 29Si CPMAS HETCOR spectroscopy and atomistic calculations
- Cell assemblies for reproducible multi-anvil experiments (the COMPRES assemblies)
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