电子理论对话-10：科学照猫画虎，必然以讹传讹

虽然有无穷无尽的晶体，但是晶体中原子排列模式跑不出230空间群。有些化合物的晶体结构是完全一样的，包括原子在空间群的占位。

如果A用EET写了篇文章，B就会换一种化合物，仿照A的键络数据也写一篇文章。如果A错了，B也必然会错，这就是以讹传讹，起源于照猫画虎。

科学最忌讳的就是照猫画虎。

虽然EET电子理论是余瑞璜先生建立的，但是，这并不意味着余瑞璜先生写的每一篇文章都是正确的，换句话说，余瑞璜先生写的每一篇关于EET理论的文章，未必都遵循了他自己的EET思想。

然而，人们更喜欢套用余瑞璜先生的格式，去计算其他化合物。由此可见，指出余瑞璜先生文章中的错误，对发展和正确使用EET是至关重要的。

本次对话的是一篇有余瑞璜先生参与的文章，晶体结构不算很复杂，但是键络参数错误很多。这些错误对最后的结果究竟有多大的影响，这需要重新计算之后才能知道。

作者原文下载

  BFe2是四方晶系，空间群为140号。晶格常数a=5.1093,c=4.2486，晶体学晶胞里有4个（4a）B原子，8个（8h）Fe原子。

空间群表达式＝4B(4a-B)8Fe(8h-Fe)

约化到化合物（系数表达式），

1B2Fe=1B(4a-B)2Fe(8h-Fe)

I_α=I_M×I_S×I_K 中的：

I_M＝1，对于4a-B；

I_M＝2，对于8h-Fe；

1,"  ","4a-B","---","4a-B","      d===",2.1243

"4a-B",":",-2.5547,-2.5547,1.0622,"          Z=",2

"  SP coordinates=",0,0,.75

"4a-B",":",-2.5547,-2.5547,3.1865,"          Z=",2

"  SP coordinates=",0,0,1.25

I_α=1×2×1＝2

2,"  ","8h-Fe","---","4a-B","      d===",2.1816

"8h-Fe",":",3.4028,-.8481,-4.2486,"    Z=",4

"  SP coordinates=",1.166,.334,-.5

"4a-B",":",5.1093,0,-3.1865,"          Z=",8

"  SP coordinates=",1.5,.5,-.25

以8h-Fe为参考原子：

I_α=2×4×2＝16

以4a-B为参考原子：

I_α=1×8×2＝16

3,"  ","8h-Fe","---","8h-Fe","      d===",2.3989

"8h-Fe",":",-.8481,1.7065,0,"          Z=",1

"  SP coordinates=",.334,.834,.5

"8h-Fe",":",.8481,3.4028,0,"          Z=",1

"  SP coordinates=",.666,1.166,.5

I_α=2×1×1＝2

4,"  ","8h-Fe","---","8h-Fe","      d===",2.4467

"8h-Fe",":",-1.7065,5.9574,2.1243,"    Z=",2

"  SP coordinates=",.166,1.666,1

"8h-Fe",":",-.8481,6.8158,0,"          Z=",2

"  SP coordinates=",.334,1.834,.5

I_α=2×2×1＝4

5,"  ","8h-Fe","---","8h-Fe","      d===",2.695

"8h-Fe",":",4.2612,3.4028,-2.1243,"          Z=",4

"  SP coordinates=",1.334,1.166,0

"8h-Fe",":",6.8158,4.2612,-2.1243,"          Z=",4

"  SP coordinates=",1.834,1.334,0

I_α=2×4×1＝8

6,"  ","8h-Fe","---","8h-Fe","      d===",2.7184

"8h-Fe",":",1.7065,4.2612,-6.3729,"          Z=",4

"  SP coordinates=",.834,1.334,-1

"8h-Fe",":",1.7065,5.9574,-4.2486,"          Z=",4

"  SP coordinates=",.834,1.666,-.5

I_α=2×4×1＝8

7,"  ","4a-B","---","4a-B","      d===",3.6127

"4a-B",":",-7.6639,7.6639,5.3108,"          Z=",4

"  SP coordinates=",-1,2,1.75

"4a-B",":",-5.1093,5.1093,5.3108,"          Z=",4

"  SP coordinates=",-.5,1.5,1.75

I_α=1×4×1＝4

8,"  ","4a-B","---","8h-Fe","      d===",3.6641

"4a-B",":",2.5547,-2.5547,-3.1865,"   Z=",8

"  SP coordinates=",1,0,-.25

"8h-Fe",":",3.4028,-5.9574,-4.2486,"    Z=",4

"  SP coordinates=",1.166,-.666,-.5

以4a-B为参考原子：

I_α=1×8×2＝16

以8h-Fe为参考原子：

I_α=2×4×2＝16

9,"  ","8h-Fe","---","4a-B","      d===",3.7128

"8h-Fe",":",.8481,6.8158,6.3729,"          Z=",4

"  SP coordinates=",.666,1.834,2

"4a-B",":",2.5547,7.6639,3.1865,"          Z=",8

"  SP coordinates=",1,2,1.25

以8h-Fe为参考原子：

I_α=2×4×2＝16

以"4a-B为参考原子：

I_α=1×8×2＝16

10,"  ","8h-Fe","---","8h-Fe","      d===",3.8113

"8h-Fe",":",-.8481,-3.4028,-4.2486,"          Z=",2

"  SP coordinates=",.334,-.166,-.5

"8h-Fe",":",.8481,-6.8158,-4.2486,"          Z=",2

"  SP coordinates=",.666,-.834,-.5

I_α=2×2×1＝4

11,"  ","8h-Fe","---","8h-Fe","      d===",4.0201

"8h-Fe",":",-4.2612,3.4028,-4.2486,"          Z=",4

"  SP coordinates=",-.334,1.166,-.5

"8h-Fe",":",-4.2612,6.8158,-2.1243,"          Z=",4

"  SP coordinates=",-.334,1.834,0

I_α=2×4×1＝8

12,"  ","8h-Fe","---","8h-Fe","      d===",4.191

"8h-Fe",":",-5.9574,6.8158,0,"          Z=",8

"  SP coordinates=",-.666,1.834,.5

"8h-Fe",":",-3.4028,4.2612,-2.1243,"    Z=",8

"  SP coordinates=",-.166,1.334,0

I_α=2×8×1＝16

完整数据下载