Table 1 Calculation of the dipole moments of the KO8, LaO8 and PO4 polyhedra in the asymmetric unit of KLa(PO3)4.

From: Crystal growth and optical characteristics of beryllium-free polyphosphate, KLa(PO3)4, a possible deep-ultraviolet nonlinear optical crystal

Polar unit

Dipole moment (Debye)

x-component

y-component

z-component

Total magnitude

KO8

−1.38

8.40

1.40

8.63

LaO8

−0.91

1.46

−1.56

2.32

P(1)O4

−1.81

−1.86

−0.83

2.73

P(2)O4

3.00

3.09

1.04

4.43

P(3)O4

3.00

1.65

−1.89

3.91

P(4)O4

−3.10

−0.45

−2.13

3.79

  1. Note: The relationship between the Cartesian coordinate system (xyz) and the crystallographic system (abc) for the KLa(PO3)4 crystal is x//a, y//b and z//c*.
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