新型Cu-Al氟硅酸盐CuAl2F2(Si2O7)：与黄玉结构的关系探析
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本文是一篇学术论文，由Olga V. Yakubovich、Ludmilla N. Dem'yanetz和Werner Massa三位作者共同完成，发表于2000年。研究的焦点是新型的铜铝氟化物双硅酸盐化合物CuAl2F2(Si2O7)，该化合物是通过水热合成法得到，并且对其晶体结构进行了深入探讨。晶体结构通过单晶X射线衍射技术测定，发现其具有Pnma空间群，具有具体的晶格参数：a=8.8697(9) Å、b=14.084(2) Å、c=4.7553(5) Å，相应的残差平方和（wR2）为0.056，R值为0.022，显示出良好的结晶质量。
Cu2+离子在晶体结构中表现出长方形四面体的排布，这种独特的几何构型表明铜离子被包围在一个由[AlO4F2]八面体组成的框架内，其中氟原子位于共顶位置，这些八面体沿ac平面平行排列形成层状结构。在这些层之间，硅氧酸根（Si2O7）组分通过连接形成三维的[Al2F2(Si2O7)]2+框架，进一步增强了晶体的复杂性和稳定性。
值得注意的是，晶体结构中还存在[CuO5]金字塔结构，它们跨越相邻的铝八面体层，这增加了结构的三维连通性。这种CuAl2F2(Si2O7)的晶体结构被认为是对黄玉（topaz）等矿物的一种衍生结构，因为它们共享相似的化学元素和可能的构造原则。论文作者将这项发现与已知的黄玉矿物进行比较，以理解它们之间的关系以及可能的成矿机制。
这篇论文不仅提供了CuAl2F2(Si2O7)的新化合物信息，还对固体化学和矿物学领域内的结构-性质关联提供了有价值的见解，对于理解含铜铝氟化物的矿物学和材料科学具有重要意义。
A New Cu, Al Fluoride Disilicate CuAl
2
F
2
(Si
2
O
7
) and its Relations to Topaz
Olga V. Yakubovich*
,a
, Ludmilla N. Dem'yanetz
b
, and Werner Massa*
,c
a,b
Moscow/Russia,
a
Department of Geology, Lomonosov State University and
b
Institute of Crystallography, Academy of
Sciences of Russia
c
Marburg, Fachbereich Chemie und Wissenschaftliches Zentrum fuÈr Materialwissenschaften der Philipps-UniversitaÈt
Received January 4th, 2000.
Professor Ulrich MuÈ ller zum 60. Geburtstag gewidmet
Abstract. CuAl
2
F
2
(Si
2
O
7
) has been prepared by hydrother-
mal synthesis and its crystal structure was determined by
single crystal X-ray diffraction: space group Pnma,
a = 8.8697(9), b = 14.084(2), c = 4.7553(5) A
Ê
,wR
2
= 0.056,
R = 0.022. Cu
2+
shows elongated square pyramidal coordina-
tion. Edge- and corner-sharing [AlO
4
F
2
] octahedra with
fluorine atoms in cis position form layers parallel to the ac
plane. Along b these layers are linked by Si
2
O
7
groups to
form a three-dimensional framework [Al
2
F
2
(Si
2
O
7
]
2±
. In ad-
dition, the [CuO
5
] pyramides connect two Al octahedra of
neighbouring layers. The crystal structure is discussed as a
derivative from topaz structure. The modular (or polyso-
matic) approach is used for this purpose, and for modelling
hypothetical related compounds.
Keywords: Copper aluminium fluoride disilicate; Topaz
variants; Crystal structure; Aluminium copper fluoride disili-
cate
Ein neues Cu, Al-Fluoriddisilicat CuAl
2
F
2
(Si
2
O
7
) und dessen Verwandtschaft
zum Topas
Inhaltsu
È
bersicht. CuAl
2
F
2
(Si
2
O
7
) wurde durch Hydrother-
malsynthese erhalten und seine Kristallstruktur durch Ein-
kristall-RoÈntgenbeugung bestimmt: Raumgruppe Pnma,
a = 8.8697(9), b = 14.084(2), c = 4.7553(5) A
Ê
,wR
2
= 0.056,
R = 0.022. Cu
2+
zeigt gestreckte quadratisch-pyramidale Ko-
ordination. Kanten- und eckenverknuÈpfte [AlO
4
F
2
]-Okta-
eder mit Fluoratomen in cis-Position bilden Schichten par-
allel zur ac-Ebene aus. In Richtung der b-Achse werden
diese Schichten durch [Si
2
O
7
]-Gruppen zu einem dreidimen-
sionalen Netzwerk [Al
2
F
2
(Si
2
O
7
)]
2±
verbunden. ZusaÈtzlich
verbruÈcken die [CuO
5
]-Pyramiden zwei Al-Oktaeder be-
nachbarter Schichten. Die Kristallstruktur wird als Ab-
koÈmmling von der Topas-Struktur diskutiert. Dazu wird das
modulare Aufbau-Konzept benutzt, mit dem auch weitere
hypothetische Strukturen modelliert wurden.
Introduction
The modular approach is well known in inorganic
crystal chemistry. It operates with characteristic struc-
tural units or fragments and interprets the crystal
structure as their association in different combina-
tions. According to [1] the modular analysis of crystal
structures is rather complex and combines several as-
pects of modular interpretation, such as symmetry, to-
pology, classification, hierarchy, model simulation etc.
This approach considers the individual structure from
the point of view of its relationship to others, having
some common modular features. It is not fruitful only
to describe structures in this way, the modular ap-
proach seems to be able to work as a very good in-
strument for structural design, too.
We present here the results of the X-ray crystal
structure investigation of a new fluoride disilicate
CuAl
2
F
2
(Si
2
O
7
). These results are interpreted in terms
of the modular concept.
Experimental
Single transparent crystals of aquamarine-like colour
were obtained by hydrothermal synthesis in the system
CuO±Al
2
O
3
±SiO
2
±NH
4
F±H
2
O (T = 450 °C, P = 1000 bar,
t = 100 h). The presence of Cu, Al, Si, O and F in the sam-
ples was confirmed by qualitative X-ray spectral analysis
(CamScan 4DV + EDX Noran Instruments. Voyager 4.0 with
Pioneer Detector with ultrathin window).
Structure determination. The unit cell parameters were
determined and refined on an IPDS area detector system
(Stoe) using MoK
a
radiation (graphite monochromator) and
a total of 5110 reflections were collected. The intensities
1514
Ó WILEY-VCH Verlag GmbH, D-69451 Weinheim, 2000 0044±2313/00/6261514±1518 $ 17.50+.50/0 Z. Anorg. Allg. Chem. 2000, 626, 1514±1518
* Dr. O. V. Yakubovich,
Department of Geology, Moscow Lomonosov State University,
Vorob'evy Gory,
119899 Moscow/Russia
E-mail: yakubol@geol.msu.ru
* Prof. Dr. W. Massa,
Fachbereich Chemie der Philipps-UniversitaÈt,
D-35032 Marburg/Germany,
Fax: +4 96 42 12 82 89 17
E-mail: massa@mail.chemie.uni-marburg.de
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