Database of Zeolite Structures
 
Framework Type BOZ
Powder Diffraction Pattern for Beryllium -10
Input Parameters
  Wavelength:  or
  2θ range:
  Step size:
  Polarization factor:
  Background:
  Reference peak is
    peak closest to °2θ
    reflection (hkl)
       scaled to
  Intensity axis:
     
Peak shape
  Pseudo-Voigt: (1-n)Gaussian + n Lorentzian
  FWHM = sqrt (U + V tan θ + W tan2θ)
  Mixing parameter (n): %
  Peak range: FWHM
  Peak width:
    set UVW at: U =   V =   W =
    FWHM =
    FWHM =
  FWHM =
   
Select Output
 
List hkl and intensity
List powder pattern
plot powder pattern
Crystal Data
  Space Group: P 1 21/m 1   (# 11)   
  Cell parameters: a = 13.957 Å b = 14.194Å c = 34.923 Å
    α = 90° β = 89.97° γ = 90 °
  Chemical Formula |(EA, H2O)x| [Be66.7As25.3O80.5(OH)103.5]-BOZ
EA = C2H7N = ethylamine = ethanamine
SMILES: CCN
;Images:  stick or 
  Refinement: X-ray single crystal refinement, R(F) = 0.0878, R(wF2) = 0.1726
  Reference: Littlefield, B.T.R. and Weller, M.T.
Nature Commun., 3, art. no. 1114 (2012)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  Be1
Be
0.62377 0.75 0.41709 0.546 2.25
  BeN1
Be
0.4896 0.4152 0.24239 1 0.85
  BeN2
Be
-0.0094 0.415 0.25746 1 1.14
  BeN3
Be
0.7843 0.25 -0.00828 1 1.06
  BeN4
Be
0.7144 0.75 0.49179 1 0.79
  Be2
Be
0.61772 0.35478 0.30594 0.587 2.27
  Be3
Be
0.33971 0.35111 0.18873 0.581 2.41
  Be4
Be
-0.16022 0.35111 0.31131 0.584 2.38
  Be5
Be
0.33607 0.75 0.07758 0.56 2.57
  Be6
Be
0.118 0.35512 0.19402 0.574 2.36
  Be7
Be
0.87579 0.25 -0.08295 0.602 2.26
  Be8
Be
-0.16367 0.75 0.42248 0.623 2.42
  Be9
Be
-0.02704 0.49683 0.1801 0.559 2.41
  Be10
Be
0.47271 0.49688 0.31977 0.546 2.5
  Be11
Be
0.4929 0.48188 0.16212 0.52 2.51
  Be12
Be
-0.00743 0.48213 0.33789 0.521 2.46
  Be13
Be
0.75111 0.35245 0.06336 0.595 2.26
  Be14
Be
0.25087 0.35292 0.43665 0.588 2.35
  Be15
Be
0.62821 0.49126 0.1008 0.754 2.33
  Be16
Be
-0.02963 0.64709 0.12364 0.7723 2.2
  Be17
Be
0.33236 0.49174 0.38092 0.75 2.72
  Be18
Be
-0.16777 0.49179 0.119 0.767 2.95
  Be19
Be
-0.00601 0.64452 0.38818 0.758 2.92
  Be20
Be
0.47026 0.64657 0.37645 0.8066 2.11
  Be21
Be
0.12789 0.49163 0.39921 0.773 2.47
  Be22
Be
0.4943 0.64491 0.11178 0.8032 2.71
  O1
O
0.3159 0.75 0.03188 1 9.4
  O2
O
0.2346 0.7232 0.09929 0.5 2.77
  O3
O
0.3962 0.6568 0.08823 1 7.51
  O4
O
0.543 0.75 0.11848 1 3.24
  O5
O
0.4842 0.5948 0.15301 1 4.71
  O6
O
0.5679 0.5821 0.08417 1 4.06
  O8
O
0.6581 0.4263 0.06282 1 4.11
  O9
O
0.7934 0.3418 0.01955 1 5.24
  O10
O
0.8359 0.3976 0.09088 1 5.72
  O11
O
0.7194 0.25 0.07904 1 3.62
  O12
O
0.5593 0.4298 0.1294 1 5.26
  O13
O
0.3835 0.4334 0.1596 1 3.99
  O14
O
0.3398 0.25 0.16782 1 2.91
  O15
O
0.4005 0.3498 0.22923 1 3.23
  O16
O
0.5368 0.4675 0.20498 1 4.46
  O17
O
0.5704 0.3497 0.26217 1 3.24
  O18
O
0.563 0.4323 0.33269 1 4.48
  O19
O
0.6119 0.25 0.32711 1 3.31
  O21
O
0.2299 0.3887 0.19919 1 5.32
  O22
O
0.1105 0.25 0.17291 1 2.88
  O23
O
0.0655 0.4326 0.16743 1 4.4
  O24
O
-0.0093 0.6074 0.16648 1 3.95
  O25
O
-0.0809 0.75 0.12586 1 2.95
  O26
O
-0.0973 0.5704 0.10003 1 4.69
  O27
O
-0.1265 0.4584 0.16049 1 6.42
  O28
O
0.0694 0.3495 0.23774 1 3.51
  O29
O
-0.0988 0.3494 0.27105 1 3.24
  O30
O
0.0365 0.4678 0.29472 1 4.74
  O31
O
0.4592 0.4974 0.27221 1 4.31
  O32
O
0.3714 0.4617 0.33876 1 6.24
  O33
O
0.4023 0.5715 0.39975 1 4.67
  O34
O
0.4903 0.6057 0.33368 1 3.77
  O35
O
0.5683 0.655 0.40167 1 5.8
  O36
O
0.4194 0.75 0.37391 1 2.73
  O37
O
0.6264 0.75 0.46337 1 4.37
  O38
O
0.7327 0.7282 0.40025 0.5 4.34
  O41
O
0.3366 0.3967 0.40898 1 5.26
  O42
O
0.2229 0.5286 0.37786 1 6.5
  O43
O
0.1574 0.4249 0.43608 1 3.54
  O44
O
0.0674 0.5822 0.41568 1 3.96
  O45
O
0.0586 0.431 0.37049 1 5.34
  O46
O
-0.0158 0.5962 0.34722 1 4.29
  O47
O
-0.117 0.4346 0.34003 1 4.08
  O48
O
-0.1595 0.25 0.33212 1 3.02
  O49
O
0.7302 0.3896 0.30128 1 5.72
  O50
O
-0.0418 0.4972 0.22809 1 4.15
  O51
O
0.2189 0.25 0.42083 1 3.58
  O52
O
0.2923 0.3422 0.48036 1 4.9
  O53
O
-0.2758 0.529 0.1222 1 6.51
  O54
O
0.9307 0.3442 -0.09904 1 6.29
  O55
O
0.8734 0.25 -0.03673 1 4.82
  O56
O
0.0438 0.75 0.38169 1 3.34
  O57
O
-0.1047 0.6555 0.41117 1 7.84
  O58
O
-0.1851 0.735 0.4674 0.5 9.16
  As1
As
0.62377 0.75 0.41709 0.454 2.25
  As2
As
0.61772 0.35478 0.30594 0.413 2.27
  As3
As
0.33971 0.35111 0.18873 0.419 2.41
  As4
As
-0.16022 0.35111 0.31131 0.416 2.38
  As5
As
0.33607 0.75 0.07758 0.44 2.57
  As6
As
0.118 0.35512 0.19402 0.426 2.36
  As7
As
0.87579 0.25 -0.08295 0.398 2.26
  As8
As
-0.16367 0.75 0.42248 0.377 2.42
  As9
As
-0.02704 0.49683 0.1801 0.441 2.41
  As10
As
0.47271 0.49688 0.31977 0.454 2.5
  As11
As
0.4929 0.48188 0.16212 0.48 2.51
  As12
As
-0.00743 0.48213 0.33789 0.479 2.46
  As13
As
0.75111 0.35245 0.06336 0.405 2.26
  As14
As
0.25087 0.35292 0.43665 0.412 2.35
  As15
As
0.62821 0.49126 0.1008 0.246 2.33
  As16
As
-0.02963 0.64709 0.12364 0.2277 2.2
  As17
As
0.33236 0.49174 0.38092 0.25 2.72
  As18
As
-0.16777 0.49179 0.119 0.233 2.95
  As19
As
-0.00601 0.64452 0.38818 0.242 2.92
  As20
As
0.47026 0.64657 0.37645 0.1934 2.11
  As21
As
0.12789 0.49163 0.39921 0.227 2.47
  As22
As
0.4943 0.64491 0.11178 0.1968 2.71


Copyright © 2017 Structure Commission of the International Zeolite Association (IZA-SC)