Rigid-body character of the SO4 groups in celestine, anglesite and barite

Steven D. Jacobsen, Joseph R. Smyth, R. Jeffrey Swope, Robert T Downs

Research output: Contribution to journalArticle

60 Citations (Scopus)

Abstract

The crystal structures of natural celestine (Sr1.00)SO4, anglesite (Pb0.99Sr0.01)SO4, and barite (Ba0.99Sr0.01)SO4 have been refined in space group Pbnm utilizing rotating anode, Mo X-ray diffraction data from single crystals. Unit-cell parameters for celestine are a 6.8671(7), b 8.3545(8), and c 5.3458(6) Å, for anglesite, a 6.9549(9), b 8.472(1), and c 5.3973(8) Å, and for barite, a 7.154(1), b 8.879(2), and c 5.454(1) Å. Structural data are presented for these sulfates with greatly improved precision over previous studies owing to high peak-to-background intensity ratios and precise analytical absorption corrections. The final model R(F) values are 0.025, 0.041, and 0.019, for celestine, anglesite, and barite, respectively. The average bond-distance from divalent cation to the nearest twelve oxygen atoms is 2.827(1) Å in celestine, 2.864(5) Å in anglesite, and 2.951(2) Å in barite. The average sulfur-to-oxygen bond distance is 1.475(2) Å in celestine, 1.476(6) Å in anglesite, and 1.476(2) Å in barite. The sulfate tetrahedra in each structure show very similar distortions that are attributed to the bonding of the various oxygen atoms to the divalent cations, which is similar in each structure. Thus, the different metal cations do not seem to affect the size or shape of the sulfate tetrahedra. An analysis of the displacement parameters suggests that the SO4 groups behave as rigid molecular units, with an apparent shortening of the S-O bonds of 0.008-0.010 Å.

Original languageEnglish (US)
Pages (from-to)1053-1060
Number of pages8
JournalCanadian Mineralogist
Volume36
Issue number4
StatePublished - Aug 1998

Fingerprint

Barium Sulfate
celestine
barite
Sulfates
cation
Divalent Cations
Oxygen
sulfate
oxygen
Atoms
Sulfur
crystal structure
Cations
Anodes
Crystal structure
Metals
X-ray diffraction
sulfur
Single crystals
crystal

Keywords

  • Anglesite
  • Barite
  • Celestine
  • Rigid-body motion
  • Sulfates
  • X-ray-diffraction data

ASJC Scopus subject areas

  • Geochemistry and Petrology

Cite this

Jacobsen, S. D., Smyth, J. R., Swope, R. J., & Downs, R. T. (1998). Rigid-body character of the SO4 groups in celestine, anglesite and barite. Canadian Mineralogist, 36(4), 1053-1060.

Rigid-body character of the SO4 groups in celestine, anglesite and barite. / Jacobsen, Steven D.; Smyth, Joseph R.; Swope, R. Jeffrey; Downs, Robert T.

In: Canadian Mineralogist, Vol. 36, No. 4, 08.1998, p. 1053-1060.

Research output: Contribution to journalArticle

Jacobsen, SD, Smyth, JR, Swope, RJ & Downs, RT 1998, 'Rigid-body character of the SO4 groups in celestine, anglesite and barite', Canadian Mineralogist, vol. 36, no. 4, pp. 1053-1060.
Jacobsen, Steven D. ; Smyth, Joseph R. ; Swope, R. Jeffrey ; Downs, Robert T. / Rigid-body character of the SO4 groups in celestine, anglesite and barite. In: Canadian Mineralogist. 1998 ; Vol. 36, No. 4. pp. 1053-1060.
@article{205a1c21cbce414e86ed904557ca0190,
title = "Rigid-body character of the SO4 groups in celestine, anglesite and barite",
abstract = "The crystal structures of natural celestine (Sr1.00)SO4, anglesite (Pb0.99Sr0.01)SO4, and barite (Ba0.99Sr0.01)SO4 have been refined in space group Pbnm utilizing rotating anode, Mo X-ray diffraction data from single crystals. Unit-cell parameters for celestine are a 6.8671(7), b 8.3545(8), and c 5.3458(6) {\AA}, for anglesite, a 6.9549(9), b 8.472(1), and c 5.3973(8) {\AA}, and for barite, a 7.154(1), b 8.879(2), and c 5.454(1) {\AA}. Structural data are presented for these sulfates with greatly improved precision over previous studies owing to high peak-to-background intensity ratios and precise analytical absorption corrections. The final model R(F) values are 0.025, 0.041, and 0.019, for celestine, anglesite, and barite, respectively. The average bond-distance from divalent cation to the nearest twelve oxygen atoms is 2.827(1) {\AA} in celestine, 2.864(5) {\AA} in anglesite, and 2.951(2) {\AA} in barite. The average sulfur-to-oxygen bond distance is 1.475(2) {\AA} in celestine, 1.476(6) {\AA} in anglesite, and 1.476(2) {\AA} in barite. The sulfate tetrahedra in each structure show very similar distortions that are attributed to the bonding of the various oxygen atoms to the divalent cations, which is similar in each structure. Thus, the different metal cations do not seem to affect the size or shape of the sulfate tetrahedra. An analysis of the displacement parameters suggests that the SO4 groups behave as rigid molecular units, with an apparent shortening of the S-O bonds of 0.008-0.010 {\AA}.",
keywords = "Anglesite, Barite, Celestine, Rigid-body motion, Sulfates, X-ray-diffraction data",
author = "Jacobsen, {Steven D.} and Smyth, {Joseph R.} and Swope, {R. Jeffrey} and Downs, {Robert T}",
year = "1998",
month = "8",
language = "English (US)",
volume = "36",
pages = "1053--1060",
journal = "Canadian Mineralogist",
issn = "0008-4476",
publisher = "Mineralogical Association of Canada",
number = "4",

}

TY - JOUR

T1 - Rigid-body character of the SO4 groups in celestine, anglesite and barite

AU - Jacobsen, Steven D.

AU - Smyth, Joseph R.

AU - Swope, R. Jeffrey

AU - Downs, Robert T

PY - 1998/8

Y1 - 1998/8

N2 - The crystal structures of natural celestine (Sr1.00)SO4, anglesite (Pb0.99Sr0.01)SO4, and barite (Ba0.99Sr0.01)SO4 have been refined in space group Pbnm utilizing rotating anode, Mo X-ray diffraction data from single crystals. Unit-cell parameters for celestine are a 6.8671(7), b 8.3545(8), and c 5.3458(6) Å, for anglesite, a 6.9549(9), b 8.472(1), and c 5.3973(8) Å, and for barite, a 7.154(1), b 8.879(2), and c 5.454(1) Å. Structural data are presented for these sulfates with greatly improved precision over previous studies owing to high peak-to-background intensity ratios and precise analytical absorption corrections. The final model R(F) values are 0.025, 0.041, and 0.019, for celestine, anglesite, and barite, respectively. The average bond-distance from divalent cation to the nearest twelve oxygen atoms is 2.827(1) Å in celestine, 2.864(5) Å in anglesite, and 2.951(2) Å in barite. The average sulfur-to-oxygen bond distance is 1.475(2) Å in celestine, 1.476(6) Å in anglesite, and 1.476(2) Å in barite. The sulfate tetrahedra in each structure show very similar distortions that are attributed to the bonding of the various oxygen atoms to the divalent cations, which is similar in each structure. Thus, the different metal cations do not seem to affect the size or shape of the sulfate tetrahedra. An analysis of the displacement parameters suggests that the SO4 groups behave as rigid molecular units, with an apparent shortening of the S-O bonds of 0.008-0.010 Å.

AB - The crystal structures of natural celestine (Sr1.00)SO4, anglesite (Pb0.99Sr0.01)SO4, and barite (Ba0.99Sr0.01)SO4 have been refined in space group Pbnm utilizing rotating anode, Mo X-ray diffraction data from single crystals. Unit-cell parameters for celestine are a 6.8671(7), b 8.3545(8), and c 5.3458(6) Å, for anglesite, a 6.9549(9), b 8.472(1), and c 5.3973(8) Å, and for barite, a 7.154(1), b 8.879(2), and c 5.454(1) Å. Structural data are presented for these sulfates with greatly improved precision over previous studies owing to high peak-to-background intensity ratios and precise analytical absorption corrections. The final model R(F) values are 0.025, 0.041, and 0.019, for celestine, anglesite, and barite, respectively. The average bond-distance from divalent cation to the nearest twelve oxygen atoms is 2.827(1) Å in celestine, 2.864(5) Å in anglesite, and 2.951(2) Å in barite. The average sulfur-to-oxygen bond distance is 1.475(2) Å in celestine, 1.476(6) Å in anglesite, and 1.476(2) Å in barite. The sulfate tetrahedra in each structure show very similar distortions that are attributed to the bonding of the various oxygen atoms to the divalent cations, which is similar in each structure. Thus, the different metal cations do not seem to affect the size or shape of the sulfate tetrahedra. An analysis of the displacement parameters suggests that the SO4 groups behave as rigid molecular units, with an apparent shortening of the S-O bonds of 0.008-0.010 Å.

KW - Anglesite

KW - Barite

KW - Celestine

KW - Rigid-body motion

KW - Sulfates

KW - X-ray-diffraction data

UR - http://www.scopus.com/inward/record.url?scp=0032464644&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0032464644&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0032464644

VL - 36

SP - 1053

EP - 1060

JO - Canadian Mineralogist

JF - Canadian Mineralogist

SN - 0008-4476

IS - 4

ER -