[GSAS-II] Ia-3d GSAS problem

[Bell, Anthony]

Dear all

I am working on a paper for "Powder Diffraction Journal" on high temperature XRD of a silicate framework structure, this is Ia-3d cubic at high temperature. I used GSAS-II for Rietveld refinement.

However, when I do Checkcif on the cif I get a big mismatch between calculated and reported bond angles.

I repeated the GSAS-II refinement on an isostructural Ia-3d structure that I had published after a Fullprof Rietveld refinement, but I get the same mismatch between calculated and reported bond angles (see below)

Has anyone else had this problem with Ia-3d? There are no significant problems between calculated and reported bond distances?


PLAT702_ALERT_1_A<javascript:makeHelpWindow(%22PLAT702.html%22)> Angle   Calc     82.9(3), Rep    114.6(4), Dev..     105.67 Sigma
              O1      -SI1     -O1        24_465  1_555 28_666     #    1 Check
And 15 other PLAT702 Alerts
Less ...
PLAT702_ALERT_1_A<javascript:makeHelpWindow(%22PLAT702.html%22)> Angle   Calc     41.5(2), Rep    105.4(5), Dev..     319.50 Sigma
              O1      -SI1     -O1        24_465  1_555 33_665     #    2 Check
PLAT702_ALERT_1_A<javascript:makeHelpWindow(%22PLAT702.html%22)> Angle   Calc    68.43(2), Rep    113.3(6), Dev..    2243.50 Sigma
              O1      -SI1     -O1        28_666  1_555 33_665     #    3 Check
PLAT702_ALERT_1_A<javascript:makeHelpWindow(%22PLAT702.html%22)> Angle   Calc    100.8(3), Rep    113.3(6), Dev..      41.67 Sigma
              O1      -SI1     -O1        24_465  1_555 66_454     #    4 Check
PLAT702_ALERT_1_A<javascript:makeHelpWindow(%22PLAT702.html%22)> Angle   Calc   133.69(2), Rep     95.8(3), Dev..    1897.00 Sigma
              O1      -SI1     -O1        28_666  1_555 66_454     #    5 Check
PLAT702_ALERT_1_A<javascript:makeHelpWindow(%22PLAT702.html%22)> Angle   Calc    84.01(3), Rep    114.6(4), Dev..    1019.67 Sigma
              O1      -SI1     -O1        33_665  1_555 66_454     #    6 Check
PLAT702_ALERT_1_A<javascript:makeHelpWindow(%22PLAT702.html%22)> Angle   Calc     82.9(3), Rep    114.6(4), Dev..     105.67 Sigma
              O1      -MN1     -O1        24_465  1_555 28_666     #    7 Check
PLAT702_ALERT_1_A<javascript:makeHelpWindow(%22PLAT702.html%22)> Angle   Calc     41.5(2), Rep    105.4(5), Dev..     319.50 Sigma
              O1      -MN1     -O1        24_465  1_555 33_665     #    8 Check
PLAT702_ALERT_1_A<javascript:makeHelpWindow(%22PLAT702.html%22)> Angle   Calc    68.43(2), Rep    113.3(6), Dev..    2243.50 Sigma
              O1      -MN1     -O1        28_666  1_555 33_665     #    9 Check
PLAT702_ALERT_1_A<javascript:makeHelpWindow(%22PLAT702.html%22)> Angle   Calc    100.8(3), Rep    113.3(6), Dev..      41.67 Sigma
              O1      -MN1     -O1        24_465  1_555 66_454     #   10 Check
PLAT702_ALERT_1_A<javascript:makeHelpWindow(%22PLAT702.html%22)> Angle   Calc   133.69(2), Rep     95.8(3), Dev..    1897.00 Sigma
              O1      -MN1     -O1        28_666  1_555 66_454     #   11 Check
PLAT702_ALERT_1_A<javascript:makeHelpWindow(%22PLAT702.html%22)> Angle   Calc    84.01(3), Rep    114.6(4), Dev..    1019.67 Sigma
              O1      -MN1     -O1        33_665  1_555 66_454     #   12 Check
PLAT702_ALERT_1_A<javascript:makeHelpWindow(%22PLAT702.html%22)> Angle   Calc    57.11(2), Rep    139.3(3), Dev..    4107.00 Sigma
              SI1     -O1      -SI1       28_665  1_555 31_565     #   13 Check
PLAT702_ALERT_1_A<javascript:makeHelpWindow(%22PLAT702.html%22)> Angle   Calc    57.11(2), Rep    139.3(3), Dev..    4107.00 Sigma
              SI1     -O1      -MN1       31_565  1_555 28_665     #   15 Check
PLAT702_ALERT_1_A<javascript:makeHelpWindow(%22PLAT702.html%22)> Angle   Calc    57.11(2), Rep    139.3(3), Dev..    4107.00 Sigma
              SI1     -O1      -MN1       28_665  1_555 31_565     #   16 Check
PLAT702_ALERT_1_A<javascript:makeHelpWindow(%22PLAT702.html%22)> Angle   Calc    57.11(2), Rep    139.3(3), Dev..    4107.00 Sigma
              MN1     -O1      -MN1       28_665  1_555 31_565     #   18 Check


Best wishes


Dr. Tony Bell
Technical Specialist and X-ray lab manager
Materials and Research Engineering Institute
Laboratory and Analytical Operations
Technical Operations, Resources and Services
Student and Academic Services
Office:  2017 Harmer
Sheffield Hallam University
City Campus
Howard Street
Sheffield
S1 1WB

Anthony.Bell at shu.ac.uk
0114 225 3401<tel:0114%20225%203401> (office)
07925879183<tel:07925879183> (mobile)

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.aps.anl.gov/pipermail/gsas-ii/attachments/20250310/82a1e45a/attachment-0001.html>