Table 2 The refined atomic positions, occupancy factors and atomic displacement in pure HAp and the HAp:RE3+ powders.

From: Rare-earth (Gd3+,Yb3+/Tm3+, Eu3+) co-doped hydroxyapatite as magnetic, up-conversion and down-conversion materials for multimodal imaging

 

Ca1

Ca2

P

O1

O2

O3

O4

HAp

 

Rf  = 3.13

Rb = 3.67

    

x

2/3

0.2455(7)

0.3975(7)

0.3266(4)

0.5853(1)

0.3390(1)

0

y

1/3

0.9930(9)

0.3676(7)

0.4834(2)

0.4649(2)

0.2564(1)

0

z

0.0024(1)

1/4

1/4

1/4

1/4

0.0705(1)

0.1912(1)

B(Å2)

2.82(2)

3.03(1)

3.02(2)

2.87(2)

2.87(2)

2.87(2)

2.87(2)

Occ

1/3

1/2

1/2

1/2

1/2

1

0.1666

HAp:Gd

 

Rf  = 2.99

Rb = 4.46

    

x

2/3

0.2462(4)

0.3993(1)

0.3294(9)

0.5869(1)

0.3454(3)

0

y

1/3

0.9920(5)

0.3692(1)

0.4853(7)

0.4665(8)

0.2614(5)

0

z

−0.0003(7)

1/4

1/4

1/4

1/4

0.0677(4)

0.188(2)

B(Å2)

2.83(16)

2.79(9)

2.06(10)

1.36(10)

1.36(10)

1.36(10)

1.36(10)

Occ (Ca)

0.3247(11)

0.4836(11)

1/2

1/2

1/2

1

0.1666

Occ (Gd)

0.0086(11)

0.0164(11)

     

HAp:Gd/Yb/Tm

 

Rf = 5.15

Rb = 5.66

    

x

2/3

0.2449(2)

0.3986(1)

0.3285(5)

0.5866(1)

0.3432(4)

0

y

1/3

0.9901(3)

0.3660(1)

0.4846(4)

0.4655(5)

0.2584(3)

0

z

0.0042(5)

1/4

1/4

1/4

1/4

0.0697(3)

0.1941(13)

B(Å2)

3.08(10)

3.08(4)

2.59(8)

2.51(9)

2.51(9)

2.51(9)

2.51(9)

Occ (Ca)

0.327(3)

0.481(7)

1/2

1/2

1/2

1

0.1666

Occ (RE3+)

0.006(3)

0.0187(7)

     

HAp:Gd/Eu

 

Rf = 2.94

Rb = 2.92

    

x

2/3

0.2455(2)

0.3989(1)

0.3285(5)

0.5855(1)

0.3393(4)

0

y

1/3

0.9915(2)

0.3689(1)

0.4839(4)

0.4664(5)

0.2566(3)

0

z

0.0026(4)

1/4

1/4

1/4

1/4

0.0703(3)

0.1947(13)

B(Å2)

2.77(5)

2.10(4)

2.70(6)

2.33(6)

2.33(6)

2.33(6)

2.33(6)

Occ (Ca)

0.33307

0.49926(5)

1/2

1/2

1/2

1

0.1666

Occ (RE3+)

0.00026

0.00074(5)

     
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