Name and formula

Reference code: 98-006-4866

Mineral name: Nitratine

Compound name: Nitratine
Common name: Nitratine

Chemical formula: N1Na1O3

Crystallographic parameters

Crystal system: Hexagonal

Space group: R -3 c
Space group number: 167

a (Å): 5,0770
b (Å): 5,0770
c (Å): 17,1300
Alpha (°): 90,0000
Beta (°): 90,0000
Gamma (°): 120,0000

Calculated density (g/cm^3): 2,21

Volume of cell (10^6 pm^3): 382,39
Z: 6,00

RIR: 2,23

Subfiles and quality

Subfiles: User Inorganic

User Mineral
Quality: User From Structure (=)

Comments

Creation Date: 10/11/1997

Modification Date:
Original ICSD space group:
Structure type:
Temperature in Kelvin:
The structure has been assigned
The structure has been assigned
Compound with mineral name:
Structure type:
Recording date:
Modification date:
01/04/2006
R3-CH. Stable up to 548 K (2nd ref., Tomaszewski), above R3-m
CaCO3(hR10). Temperature factors available
453. Standard deviation missing in cell constants
a PDF number (experimental powder diffraction data): 36-1474
a PDF number (calculated powder diffraction data): 01-085-1462.
Neutron diffraction (single crystal)
Nitratine
CaCO3(hR10)
11/10/1997
4/1/2006
ANX formula: ABX3
Z: 6
Calculated density: 2.21
R value: 0.0375
Pearson code: hR10
Wyckoff code: eba
PDF code: 00-036-1474
Publication title: The study of sodium nitrate by neutron diffraction
ICSD collection code: 64866
Structure: CaCO3(hR10)
Chemical Name: Sodium Nitrate(V)
Second Chemical Formula: Na (N O3)

References

Structure: Pryor, A.W.;Paul, G.L., Phase Transition, 38, 127 - 220, (1992)

Peak list
No. h k l d [A] 2Theta[deg] I [%]
1 0 1 2 3,91152 22,715 6,4
2 1 0 4 3,06780 29,084 100,0
3 0 0 6 2,85500 31,306 11,6
4 1 1 0 2,53850 35,330 9,4
5 1 1 3 2,31960 38,790 19,6
6 2 0 2 2,12938 42,415 8,5
7 0 2 4 1,95576 46,390 3,8
8 0 1 8 1,92510 47,173 16,9
9 1 1 6 1,89706 47,914 7,3
10 2 1 1 1,65407 55,511 4,7
11 1 2 2 1,63141 56,350 4,0
12 1 0 10 1,59614 57,711 0,0
13 2 1 4 1,54928 59,630 2,0
14 2 0 8 1,53390 60,289 0,7
15 1 1 9 1,52282 60,774 1,8
16 1 2 5 1,49522 62,018 2,7
17 0 3 0 1,46560 63,415 1,5
18 0 0 12 1,42750 65,315 2,1
19 2 1 7 1,37480 68,153 1,2
20 0 2 10 1,35123 69,511 0,4
21 1 2 8 1,31284 71,853 1,2
22 3 0 6 1,30384 72,427 0,1
23 2 2 0 1,26925 74,730 0,7
24 1 1 12 1,24426 76,498 0,9
25 2 2 3 1,23901 76,882 0,0
26 1 3 1 1,21638 78,584 0,0
27 3 1 2 1,20728 79,292 0,0
28 2 1 10 1,19277 80,452 0,8
29 0 1 14 1,17878 81,608 0,0
30 1 3 4 1,17283 82,110 2,2
31 2 2 6 1,15980 83,237 0,3
32 3 1 5 1,14885 84,211 0,0
33 1 2 11 1,13633 85,357 0,4
34 1 3 7 1,09145 89,782 0,0
35 0 4 2 1,09026 89,906 0,1
Structure
No. Name Elem. X Y Z Biso sof Wyck.
1 O1 O 0,24150 0,00000 0,25000 0,5000 1,0000 18e
2 N1 N 0,00000 0,00000 0,25000 0,5000 1,0000 6a
3 NA1 Na 0,00000 0,00000 0,00000 0,5000 1,0000 6b

Stick Pattern