Table 2 Dynamical refinements from PEDT data in the SSG \(C12\)/\(c1(\alpha 0\gamma )00\).

From: Stacking sequence variations in vaterite resolved by precession electron diffraction tomography using a unified superspace model

100 K

atomic positions

atoms

Occ.

 

x/a

y/b

z/c

Uiso [Å 3 ]

\({{\boldsymbol{x}}}_{{\bf{4}}}^{{\bf{0}}}\)

Δ

Ca1

0.5

 

0

0

0

0.0151(6)

—

—

  

sin

0.0317(7)

−0.0147(4)

−0.0050(9)

   

C1a

0.33

 

0

0.2962(8)

0.25

0.0077(14)

0.5

1/3

C1b

0.33

 

−0.0565(13)

0.3599(10)

0.2254(6)

0.0077(14)

0.1167(9)

1/3

O1a

0.33

 

0.0134(17)

0.3856(8)

0.1199(6)

0.0056(8)

0.4439(12)

1/3

O1b

0.33

 

−0.0975(13)

0.3214(10)

0.1481(9)

0.0056(8)

0.7173(19)

1/3

O1c

0.33

 

0.0823(13)

0.3431(8)

0.0964(9)

0.0056(8)

1.1447(19)

1/3

O2a

0.33

 

0

0.1102(12)

0.25

0.0099(11)

0.50

1/3

O2b

0.33

 

−0.3389(15)

0.4351(10)

0.2327(9)

0.0099(11)

−0.0679(11)

1/3

refinement parameters

 

N(obs)

N(all)

R(obs)

wR(obs)

R(all)

wR(all)

N par.

t(2)[Å]

all

2170

4395

15.62

15.79

24.57

16.24

122

288(5)

main

696

939

11.84

13.94

15.28

14.13

  

sat.1

1007

1738

16.98

16.58

25.79

17.17

  

sat.2

478

1756

27.91

33.19

45.41

34.00

  

twin fractions crs.2: fract.1 = 0.377(11), fract.2(+120°) = 0.308(8), fract.3(−120°) = 0.315(8)

300 K

atomic positions

atoms

Occ.

 

x/a

y/b

z/c

Uiso [Å 3 ]

\({{\boldsymbol{x}}}_{{\bf{4}}}^{{\bf{0}}}\)

Δ

Ca1

0.5

 

0

0

0

0.0186(4)

—

—

  

sin

0.0363(9)

−0.0135(4)

−0.0009(6)

   

C1a

0.33

 

0

0.2978(9)

0.25

0.0049(9)

0.5

1/3

C1b

0.33

 

−0.0838(14)

0.3453(12)

0.2371(3)

0.0049(9)

0.1046(9)

1/3

O1a

0.33

 

−0.029(2)

0.3886(9)

0.1175(3)

0.0262(7)

0.417(2)

1/3

O1b

0.33

 

−0.0862(15)

0.3213(15)

0.1328(4)

0.0262(7)

0.720(3)

1/3

O1c

0.33

 

0.0544(16)

0.3203(14)

0.1014(4)

0.0262(7)

1.132(3)

1/3

O2a

0.33

 

0

0.1220(11)

0.25

0.0310(11)

0.50

1/3

O2b

0.33

 

−0.3593(14)

0.4141(11)

0.2441(11)

0.0310(11)

−0.0757(10)

1/3

refinement parameters

 

N(obs)

N(all)

R(obs)

wR(obs)

R(all)

wR(all)

N par.

t(3)[Å]

all

1530

9789

13.60

13.40

42.81

15.04

139

121(2)

main (3)

381

908

9.37

9.89

18.48

10.30

  

sat.1 (3)

325

1692

14.64

15.27

45.78

14.44

  

sat.2 (3)

101

1864

28.84

33.88

75.58

44.07

 

t(4)[Å]

main (4)

338

869

11.53

11.32

22.67

13.42

 

142(2)

sat.1 (4)

291

1966

22.87

21.77

61.25

24.82

  

sat.2 (4)

59

1976

30.44

42.09

84.91

51.69

  

twin fractions crs.3: fract.1 = 0.31(1), fract.2 = 0.332(7), fract.3 = 0.326(9)

twin fractions crs.4: fract.1 = 0.301(12), fract.2 = 0.343(8), fract.3 = 0.326(10)

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