Structure and thermal behavior of the new superprotonic conductor Cs2(HSO4)(H2PO4). Erratum

Chisholm, C.R.I.; Haile, S.M.

doi:10.1107/S0108768100003992

Acta Crystallographica Section B
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Structure and thermal behavior of the new superprotonic conductor Cs₂(HSO₄)(H₂PO₄). Erratum

Calum R. I. Chisholm ^a and Sossina M. Haile ^a ^*

^aMaterials Science 138-78, California Institute of Technology, Pasadena, CA 91125, USA
^*Correspondence e-mail: smhaile@its.caltech.edu

(Received 24 February 2000; accepted 24 February 2000)

Table 2 in the paper by Chisholm & Haile [(1999), Acta Cryst. B55, 937–946] was printed incorrectly. The following is the correct version, including H-atom coordinates.

Table 2
Atomic coordinates and equivalent isotropic displacement parameters (Å²) for Cs₂(HSO₄)(H₂PO₄)

$[\textstyle U_{\rm eq} = (1/3)\Sigma_i\Sigma_jU^{ij}a^ia^j{\bf a}_i.{\bf a}_j.]$

	x	y	z	U_eq
Cs(1)	0.7280 (1)	0.1588 (1)	0.1180 (1)	0.031 (1)
S/P†	0.7565 (1)	0.1621 (1)	-0.3887 (1)	0.022 (1)
O(1)	0.6584 (4)	0.0269 (3)	0.4937 (4)	0.032 (1)
O(2)	0.8377 (2)	0.2882 (2)	-0.4882 (3)	0.034 (1)
O(3)	0.6287 (2)	0.2447 (2)	-0.2880 (2)	0.033 (1)
O(4)	0.8930 (2)	0.0690 (3)	-0.2607 (2)	0.039 (1)
H(1)‡	0.5387 (4)	0.0329 (6)	0.5012 (6)	0.080
H(2)§	0.8558 (2)	−0.0469 (3)	−0.2449 (2)	0.080

†Fixed site occupancy of 0.5S and 0.5P.
‡Fixed site occupancy of 0.5.
§Probable neighboring interstitial site at 0.6482, 0.3470 and −0.2775.

Keywords: Superprotonic; Conductors; Thermal behavior; Dicesium hydrogensulfate dihydrogenphosphate.

References

Chisholm, C. R. I. & Haile, S. M. (1999). Acta Cryst. B55, 937–946. Web of Science CrossRef CAS IUCr Journals Google Scholar

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