Database of Zeolite Structures
 
Framework Type TER
Powder Diffraction Pattern for Terranovaite
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 =
       Calculate UVW such that FWHM =
    FWHM =
       FWHM =
   
Select Output
 
List hkl and intensity
List powder pattern
plot powder pattern
Crystal Data
  Space Group: C m c m   (# 63)   
  Cell parameters: a = 9.747 Å b = 23.88Å c = 20.068 Å
    α = 90° β = 90° γ = 90 °
  Chemical Formula |Na4.2K0.2Mg0.2Ca3.7 (H2O)29 | [Al12.3Si67.7O160]-TER
  Refinement: X-ray single crystal refinement, R = 0.071, Rw = 0.068
  Reference: Galli, E., Quartieri, S., Vezzalini, G., Alberti, A. and Franzini, M.
Am. Mineral., 82, 423-429 (1997)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
   
  Si1
Si
0 0.4524 0.3281 0.846 1.01
  Al1
Al
0 0.4524 0.3281 0.154 1.01
  Si2
Si
0 0.544 0.4396 0.846 1.18
  Al2
Al
0 0.544 0.4396 0.154 1.18
  Si3
Si
0.7919 0.3604 0.3728 0.846 1.28
  Al3
Al
0.7919 0.3604 0.3728 0.154 1.28
  Si4
Si
0.7917 0.6392 0.4694 0.846 1.13
  Al4
Al
0.7917 0.6392 0.4694 0.154 1.13
  Si5
Si
0 0.1806 0.4414 0.846 1.07
  Al5
Al
0 0.1806 0.4414 0.154 1.07
  Si6
Si
0 0.7321 0.4365 0.846 1.01
  Al6
Al
0 0.7321 0.4365 0.154 1.01
  Si7
Si
0 0.2697 0.3272 0.846 1.15
  Al7
Al
0 0.2697 0.3272 0.154 1.15
  Si8
Si
0 0.8252 0.3289 0.846 1.02
  Al8
Al
0 0.8252 0.3289 0.154 1.02
  O1
O
0 0.4692 0.25 1 3.41
  O2
O
0 0.5113 0.3679 1 3.97
  O3
O
0.1367 0.416 0.3453 1 3.74
  O4
O
0 0.5 0.5 1 5.66
  O5
O
0.863 0.5836 0.4415 1 3.97
  O6
O
0.1958 0.3583 0.4512 1 5.04
  O7
O
0.6325 0.3623 0.3488 1 3.16
  O8
O
0.8661 0.3057 0.3415 1 3.47
  O9
O
0.3663 0.6374 0.4453 1 2.34
  O10
O
0.8655 0.6932 0.4377 1 3.03
  O11
O
0 0.2124 0.3685 1 2.93
  O12
O
0 0.7751 0.497 1 3.09
  O13
O
0 0.7648 0.3656 1 2.39
  O14
O
0 0.2515 0.25 1 3.28
  O15
O
0 0.8123 0.25 1 4.01
  Na1
Na
0 0.0458 0.4442 0.03632 0.7
  Na2
Na
0 0.0403 0.25 0.05564 1.6
  Na3
Na
0.3578 0.4603 0.25 0.07573 9.2
  Na4
Na
0.1457 0.0399 0.3495 0.05718 9.5
  Na5
Na
0 0.6982 0.25 0.04327 9.5
  Na6
Na
0 0.9509 0.4405 0.04327 9.5
  Na7
Na
0.9089 0.1288 0.25 0.04327 9.5
  Na8
Na
0.3519 0.4804 0.4598 0.02859 8.2
  Na9
Na
0 0.9651 0.3547 0.02009 4.1
  Na10
Na
0 0.5972 0.25 0.04327 11.8
  Na11
Na
0.3056 0.1983 0.25 0.03709 9.5
  Na12
Na
0.1901 0.0815 0.1907 0.01545 8.7
  K1
K
0 0.0458 0.4442 0.00142 0.7
  K2
K
0 0.0403 0.25 0.00218 1.6
  K3
K
0.3578 0.4603 0.25 0.00297 9.2
  K4
K
0.1457 0.0399 0.3495 0.00224 9.5
  K5
K
0 0.6982 0.25 0.0017 9.5
  K6
K
0 0.9509 0.4405 0.0017 9.5
  K7
K
0.9089 0.1288 0.25 0.0017 9.5
  K8
K
0.3519 0.4804 0.4598 0.00112 8.2
  K9
K
0 0.9651 0.3547 0.00079 4.1
  K10
K
0 0.5972 0.25 0.0017 11.8
  K11
K
0.3056 0.1983 0.25 0.00145 9.5
  K12
K
0.1901 0.0815 0.1907 0.00061 8.7
  Mg1
Mg
0 0.0458 0.4442 0.00142 0.7
  Mg2
Mg
0 0.0403 0.25 0.00218 1.6
  Mg3
Mg
0.3578 0.4603 0.25 0.00297 9.2
  Mg4
Mg
0.1457 0.0399 0.3495 0.00224 9.5
  Mg5
Mg
0 0.6982 0.25 0.0017 9.5
  Mg6
Mg
0 0.9509 0.4405 0.0017 9.5
  Mg7
Mg
0.9089 0.1288 0.25 0.0017 9.5
  Mg8
Mg
0.3519 0.4804 0.4598 0.00112 8.2
  Mg9
Mg
0 0.9651 0.3547 0.00079 4.1
  Mg10
Mg
0 0.5972 0.25 0.0017 11.8
  Mg11
Mg
0.3056 0.1983 0.25 0.00145 9.5
  Mg12
Mg
0.1901 0.0815 0.1907 0.00061 8.7
  Ca1
Ca
0 0.0458 0.4442 0.03205 0.7
  Ca2
Ca
0 0.0403 0.25 0.04909 1.6
  Ca3
Ca
0.3578 0.4603 0.25 0.06682 9.2
  Ca4
Ca
0.1457 0.0399 0.3495 0.05045 9.5
  Ca5
Ca
0 0.6982 0.25 0.03818 9.5
  Ca6
Ca
0 0.9509 0.4405 0.03818 9.5
  Ca7
Ca
0.9089 0.1288 0.25 0.03818 9.5
  Ca8
Ca
0.3519 0.4804 0.4598 0.02523 8.2
  Ca9
Ca
0 0.9651 0.3547 0.01773 4.1
  Ca10
Ca
0 0.5972 0.25 0.03818 11.8
  Ca11
Ca
0.3056 0.1983 0.25 0.03273 9.5
  Ca12
Ca
0.1901 0.0815 0.1907 0.01364 8.7