Bilbao Crystallographic Server arrow Structure Relations Help

Structure Relations
special implementation for Serpil Albay's MS Thesis

Structure IDs: [70]→[99]

1st structure

15
16.644502 5.164000 8.213800 90.000000 116.133317 90.000000
7
Pb    1   4e    0.000000 0.674650 0.750000              
Ti    1   4d    0.250000 0.750000 0.000000              
P     1   8f    0.356350 0.261900 0.242050              
O     1   8f    0.332500 0.040800 0.099700              
O     2   8f    0.449800 0.213400 0.387500              
O     3   8f    0.351100 0.522600 0.145600              
O     4   8f    0.285700 0.266500 0.313600

2nd structure

15
16.4617 5.1720 8.1187 90.00 116.40 90.00
7
Sr 1 4e 0.000000 0.194620 0.750000
Ti 1 4c 0.250000 0.250000 0.000000
P 1 8f 0.142080 0.738780 0.756110
O 1 8f 0.164080 0.962900 0.896600
O 2 8f 0.146740 0.479700 0.856100
O 3 8f 0.216880 0.732900 0.692300
O 4 8f 0.048180 0.778400 0.603600
Index: 1

Transformation MatrixMatrix FormSdmax (Å)davg (Å)ΔTotal Distortion
Amplitude (Å)
-a,b,-c ; -1/2,0,-1/2
(
  -1   0   0   -1/2
   0   1   0    0
   0   0  -1   -1/2
)
 0.0061 0.1033 0.0500 0.022 0.2768
Details of the the transformation with: -a,b,-c ; -1/2,0,-1/2

Group-Subgroup Transformation Matrix: a,b,c ; 0,0,0   [1]
Element of the Affine Normalizers: -x,y,-z   [2]
Lattice Compatible Transformation Matrix: -a,b,-c ; 0,0,0   [3] ( = [1] x [2] )
Element of the Euclidean Normalizers: x+1/2,y,z+1/2   [4]
Overall Transformation Matrix: -a,b,-c ; -1/2,0,-1/2   [5] ( = [1] x [2] x [4])

Description of the 1st Structure in the most similar configuration to the 2nd Structure

015
16.644503 5.164000 8.213800 90 116.133316 90
7
Pb 4 0.000000 0.174650 0.750000
Ti 1 4c 0.250000 0.250000 0.000000
P 1 8f 0.143650 0.738100 0.757950
O 1 8f 0.167500 0.959200 0.900300
O 2 8f 0.050200 0.786600 0.612500
O 3 8f 0.148900 0.477400 0.854400
O 4 8f 0.214300 0.733500 0.686400

Atom pairings and distances

Atom Mappings
WPAtomCoordinates in S1AtomCoordinates in S2
4e(0,y,1/4)Pb1(0.000000,0.174650,0.750000)Sr1(0.000000,0.194620,0.750000)
4c(1/4,1/4,0)Ti1(0.250000,0.250000,0.000000)Ti1(0.250000,0.250000,0.000000)
8f(x,y,z)P1(0.143650,0.738100,0.757950)P1(0.142080,0.738780,0.756110)
8f(x,y,z)O1(0.167500,0.959200,0.900300)O1(0.164080,0.962900,0.896600)
8f(x,y,z)O3(0.148900,0.477400,0.854400)O2(0.146740,0.479700,0.856100)
8f(x,y,z)O4(0.214300,0.733500,0.686400)O3(0.216880,0.732900,0.692300)
8f(x,y,z)O2(0.050200,0.786600,0.612500)O4(0.048180,0.778400,0.603600)


WPAtomAtomic Displacements
uxuyuz|u|
4e(0,y,1/4)Pb1 0.0000 -0.0200 0.0000 0.1033
4c(1/4,1/4,0)Ti1 0.0000 0.0000 0.0000 0.0000
8f(x,y,z)P1 0.0016 -0.0007 0.0018 0.0237
8f(x,y,z)O1 0.0034 -0.0037 0.0037 0.0542
8f(x,y,z)O3 0.0022 -0.0023 -0.0017 0.0451
8f(x,y,z)O4 -0.0026 0.0006 -0.0059 0.0479
8f(x,y,z)O2 0.0020 0.0082 0.0089 0.0774

NOTE: ux, uy and uz are given in relative units. |u| is the absolute distance given in Å


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