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MM 201
Structure‐factor calculation (continued..)
• for NaCl‐ one unit cell consists of
‐ 4 Na at 000 , ½ ½ 0 , ½ 0 ½ , 0 ½ ½ ( or 000+ fcc translation) and
‐ 4 Cl at ½ ½ ½ , 00 ½ , 0 ½ 0 , ½ 00 ( or ½ ½ ½ + fcc translation)
.½ .½ . .½ . .½
. .½ .½ .½ .½ .½ . . .½
. .½ . .½ . .
1 1
(as, , n=integer)
(Above expression can be written directly as Na at 000 and fcc translation + Cl at
½ ½ ½ and fcc translation)
1
↓ ↓ ↓
Na at 000 Cl at ½ ½ ½ Fcc translation
0 for h,k,l, are mixed
4 for h,k,l, are unmixed
if (h+k+l) is even + h,k,l, are unmixed (i.e. h,k,l, are all even)
if (h+k+l) is odd + h,k,l, are unmixed (i.e. h,k,l, are all odd)
o Que: In the case of KCl (MgO or NaF), reflection from (222) plane is very high
while from (111) plane nearly vanishes. Why?
Hint: is nearly equal to , such that tends to zero and
Intensity, is directly proportional to .
• for CaF2‐ one unit cell consists of
‐ 4 Ca at 000+ fcc translation and
‐ 4 F at ¼ ¼ ¼ + fcc translation and
‐ 4 F at ¾ ¾ ¾ + fcc translation
⁄ ⁄
↓ ↓ ↓ ↓
Ca at 000 F at ¼ ¼ ¼ F at ¾ ¾ ¾ fcc translation
0 for h,k,l, are mixed
⁄ ⁄
4 for h,k,l, are unmixed