李世春
NaCl的原子坐标(X,Y,Z)
2008-10-13 21:51
阅读:10216
标签:原子坐标

NaCl的原子坐标(X,Y,Z)

食盐是桌子上的晶体,Na(离子)和Cl(离子)在晶体里的排列构成了我们的咸味。请看NaCl的原子坐标(X,Y,Z),在大脑里画一幅NaCl的物理图像。

Na,位原子数=8

0,0,0,(坐标原点,也是参考原子的坐标)

0,0,1,

0,1,0,

0,1,1,

1,0,0,

1,0,1,

1,1,0,

1,1,1,

 

Na,位原子数=,6

0,.5,.5,

.5,0,.5,

.5,.5,0,

.5,.5,1,

.5,1,.5,

1,.5,.5,

 

Cl,位原子数=,12

0,0,.5,

0,.5,0,

0,.5,1,

0,1,.5,

.5,0,0,

.5,0,1,

.5,1,0,

.5,1,1,

1,0,.5,

1,.5,0,

1,.5,1,

1,1,.5,

 

Cl,位原子数=,1

.5,.5,.5,

 

 

Na-Cl,原子,配位数=,6

和参考原子的键距=,.5

-.5,0,0,

0,-.5,0,

0,0,-.5,

0,0,.5,

0,.5,0,

.5,0,0,

 

Na-Na,原子,配位数=,12

和参考原子的键距=,.707106781186548

-.5,-.5,0,

-.5,0,-.5,

-.5,0,.5,

-.5,.5,0,

0,-.5,-.5,

0,-.5,.5,

0,.5,-.5,

0,.5,.5,

.5,-.5,0,

.5,0,-.5,

.5,0,.5,

.5,.5,0,

 

Na-Cl,原子,配位数=,8

和参考原子的键距=,.866025403784439

-.5,-.5,-.5,

-.5,-.5,.5,

-.5,.5,-.5,

-.5,.5,.5,

.5,-.5,-.5,

.5,-.5,.5,

.5,.5,-.5,

.5,.5,.5,

 

Na-Na,原子,配位数=,6

和参考原子的键距=,1

-1,0,0,

0,-1,0,

0,0,-1,

0,0,1,

0,1,0,

1,0,0,

 

Na-Cl,原子,配位数=,24

和参考原子的键距=,1.11803398874989

-1,-.5,0,

-1,0,-.5,

-1,0,.5,

-1,.5,0,

-.5,-1,0,

-.5,0,-1,

-.5,0,1,

-.5,1,0,

0,-1,-.5,

0,-1,.5,

0,-.5,-1,

0,-.5,1,

0,.5,-1,

0,.5,1,

0,1,-.5,

0,1,.5,

.5,-1,0,

.5,0,-1,

.5,0,1,

.5,1,0,

1,-.5,0,

1,0,-.5,

1,0,.5,

1,.5,0,

 

Na-Na,原子,配位数=,24

和参考原子的键距=,1.22474487139159

-1,-.5,-.5,

-1,-.5,.5,

-1,.5,-.5,

-1,.5,.5,

-.5,-1,-.5,

-.5,-1,.5,

-.5,-.5,-1,

-.5,-.5,1,

-.5,.5,-1,

-.5,.5,1,

-.5,1,-.5,

-.5,1,.5,

.5,-1,-.5,

.5,-1,.5,

.5,-.5,-1,

.5,-.5,1,

.5,.5,-1,

.5,.5,1,

.5,1,-.5,

.5,1,.5,

1,-.5,-.5,

1,-.5,.5,

1,.5,-.5,

1,.5,.5,

 

Na-Na,原子,配位数=,12

和参考原子的键距=,1.4142135623731

-1,-1,0,

-1,0,-1,

-1,0,1,

-1,1,0,

0,-1,-1,

0,-1,1,

0,1,-1,

0,1,1,

1,-1,0,

1,0,-1,

1,0,1,

1,1,0,

 

Na-Cl,原子,配位数=,24

和参考原子的键距=,1.5

-1,-1,-.5,

-1,-1,.5,

-1,-.5,-1,

-1,-.5,1,

-1,.5,-1,

-1,.5,1,

-1,1,-.5,

-1,1,.5,

-.5,-1,-1,

-.5,-1,1,

-.5,1,-1,

-.5,1,1,

.5,-1,-1,

.5,-1,1,

.5,1,-1,

.5,1,1,

1,-1,-.5,

1,-1,.5,

1,-.5,-1,

1,-.5,1,

1,.5,-1,

1,.5,1,

1,1,-.5,

1,1,.5,

 

Na-Na,原子,配位数=,8

和参考原子的键距=,1.73205080756888

-1,-1,-1,

-1,-1,1,

-1,1,-1,

-1,1,1,

1,-1,-1,

1,-1,1,

1,1,-1,

1,1,1,

 

 

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