VERSION JANUARY 1990 Tetragonal Li2TiF6 PDF 24-662 a = 4.630 c = 8.935 P42/mnm 4.460000 4.100000 3.270000 2.637000 2.500000 2.315000 2.202000 2.070000 2.016000 1.844000 1.700000 1.667000 1.637000 1.607000 1.537000 1.518000 1.489000 1.392000 1.371000 1.315000 STOP LIMITS FIGURE OF MERIT REQUIRED= 4 MAX NUMBER OF UNINDEXED LINES IN FIGURE OF MERIT TEST= 1 THE 7 FIRST LINES ADJUSTED BY THEIR HIGHER ORDERS CUBIC,TETRAGONAL,HEXAGONAL AND ORTHOROMBIC SYMMETRY MAX CELL EDGE= 25.0 MAX CELL VOLUME= 1000.0 D1= 0.000200 SSQTL= 0.050000 D2= 0.000400 WAVE= 1.540598 NUMBER OF TEST LINES= 19 IQ REQUIRED= 16 ** CUBIC TEST ********************* MAX. VOLUME= 1000. SELECTED BASE LINES (1) (2) BASE LINE ONE.(HKL)-MAX= 4 4 4 MAX H+K+L= 4 ** TETRAGONAL TEST **************** MAX. VOLUME= 1000. SELECTED BASE LINES (1,2) (1,3) (2,3) BASE LINE ONE.(HKL)-MAX= 4 4 4 MAX H+K+L= 4 BASE LINE TWO.(HKL)-MAX= 4 4 4 MAX H+K+L= 4 ** HEXAGONAL TEST ***************** MAX. VOLUME= 1000. SELECTED BASE LINES (1,2) (1,3) (2,3) BASE LINE ONE.(HKL)-MAX= 4 4 4 MAX H+K+L= 4 BASE LINE TWO.(HKL)-MAX= 4 4 4 MAX H+K+L= 4 ** ORTHORHOMBIC TEST ************** MAX. VOLUME= 1000. SELECTED BASE LINES (1,2,3) (1,2,4) (1,2,5) (1,3,4) (2,3,4) (1,2,6) BASE LINE ONE.(HKL)-MAX= 2 2 2 MAX H+K+L= 3 BASE LINE TWO.(HKL)-MAX= 2 2 2 MAX H+K+L= 4 BASE LINE THREE.(HKL)-MAX= 2 2 2 MAX H+K+L= 4 THIS MAY BE THE SOLUTION !!! THE REFINEMENT OF THE CELL WILL NOW BE REPEATED THREE CYCLES MORE. --- GOOD LUCK ! CYCLE RESULTS 0.002213 0.003069 0.059651 0.000000 0.000000 0.000000 0.002213 0.003069 0.059651 0.000000 0.000000 0.000000 0.002213 0.003069 0.059651 0.000000 0.000000 0.000000 NUMBER OF SINGLE INDEXED LINES = 14 TOTAL NUMBER OF LINES = 20 A = 16.375473 0.003478 A ALFA = 90.000000 0.000000 DEG B = 13.904997 0.003801 A BETA = 90.000000 0.000000 DEG C = 3.153910 0.000748 A GAMMA = 90.000000 0.000000 DEG UNIT CELL VOLUME = 718.15 A**3 H K L SST-OBS SST-CALC DELTA 2TH-OBS 2TH-CALC D-OBS FREE PARAM. 1 3 0 0.029830 0.029832 -0.000003 19.891 19.892 4.4600 4 0 0 0.035298 0.035404 -0.000106 21.658 21.691 4.1000 5 0 0 0.055491 0.055319 0.000173 27.250 27.207 3.2700 2 5 0 0.085329 0.085572 -0.000243 33.969 34.019 2.6370 4 0 1 0.094938 0.095055 -0.000118 35.892 35.915 2.5000 0 6 0 0.110718 0.110479 0.000239 38.871 38.827 2.3150 1 4 1 0.110966 38.916 4 3 1 0.122373 0.122675 -0.000302 40.952 41.005 2.2020 1 5 1 0.138477 0.138586 -0.000108 43.693 43.711 2.0700 4 6 0 0.145995 0.145883 0.000112 44.927 44.909 2.0160 0.174501 49.383 1.8440 2 8 0 0.205315 0.205258 0.000057 53.888 53.880 1.7000 4 6 1 0.205534 53.919 5 7 0 0.205693 53.941 8 2 1 0.213524 0.213542 -0.000018 55.044 55.046 1.6670 10 0 0 0.221422 0.221274 0.000148 56.141 56.120 1.6370 3 7 1 0.229767 0.229940 -0.000173 57.285 57.308 1.6070 6 7 0 0.230033 57.321 1 9 0 0.250790 60.105 0 2 2 0.250881 60.116 9 2 1 0.251172 0.251159 0.000013 60.155 60.153 1.5370 2 9 0 0.257499 0.257429 0.000070 60.987 60.978 1.5180 11 0 0 0.267627 0.267742 -0.000115 62.306 62.321 1.4890 5 2 2 0.306225 0.306199 0.000025 67.198 67.195 1.3920 0 5 2 0.315327 68.325 9 5 1 0.315605 68.359 2 10 0 0.315678 0.315737 -0.000059 68.368 68.375 1.3710 5 4 2 0.343137 0.343026 0.000111 71.716 71.703 1.3150 NUMBER OF OBS. LINES = 20 NUMBER OF CALC. LINES = 27 M( 20)= 6 AV.EPS.= 0.0001155 F 20 = 4.(0.020353, 248) M( 20)= 6 AV.EPS.= 0.0001155 F 20 = 4.(0.020353, 248) M CF. J.APPL.CRYST. 1(1968)108 F CF. J.APPL.CRYST. 12(1979)60 1 LINES ARE UNINDEXED M-TEST= 6 UNINDEXED IN THE TEST= 1 ANY COMMON FACTOR IN THE QUADRATIC FORMS ? ? CHECK CONVERGENCE IN THE REFINEMENT (EV. USE PROGRAM PIRUM OR PURUM) END OF INDEXING CALCULATIONS AS A TEST YOU MAY DECREASE THE PARAMETER NIX (UNLESS IT IS ALREADY 0) OR INCREASE THE PARAMETER MERIT ABOVE 6 ....OR PERHAPS THIS WAS THE BEST SOLUTION... USED CPU-TIME= 26.45 SEC.