晶体结构的堆积-填充模型的符号表示及其应用

doi:10.3866/PKU.DXHX202311100

Abstract

Abstract:

Packing-filling model is an efficient way to understand the crystal structure. The representation of the distribution of the atoms and interstices in the packing-filling model is called the symbolic representation of the packing-filling model. The symbolic representation of the packing-filling model in the crystal structure is systematically elaborated, and various application methods of the symbolic representation are introduced in detail to deepen the understanding of the crystal structure.

Key words: Crystal structure, Symbolic representation, Packing-filling model, Interstice

Junqiao Zhuo, Xinchen Huang, Qi Wang. Symbol Representation of the Packing-Filling Model of the Crystal Structure and Its Application[J].University Chemistry, 2024, 39(3): 70-77.

Figures/Tables 15

References 9

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结构类型	堆积球	堆积方式	空隙类型	填隙离子	填隙类型	填隙比例
CsCl	Cl⁻	简单立方	立方体	Cs⁺	立方体	100%
CaF₂	F⁻	简单立方	立方体	Ca²⁺	立方体	50%
CaF₂	Ca²⁺	立方密堆积	八面体和四面体	F⁻	四面体	100%
CaTiO₃	O²⁻ + Ca²⁺	立方密堆积	八面体和四面体	Ti⁴⁺	八面体	25%
NaCl	Cl⁻	立方密堆积	八面体和四面体	Na⁺	八面体	100%
ZnS (立方)	S²⁻	立方密堆积	八面体和四面体	Zn²⁺	四面体	50%
NiAs ^[5]315	As	六方密堆积	八面体和四面体	Ni	八面体	100%
ZnS (六方)	S²⁻	六方密堆积	八面体和四面体	Zn²⁺	四面体	50%

堆积方式	填隙种类	填隙比例	符号表示	代表性物质
立方密堆积	八面体空隙	100%	\|AbCaBc\|	NaCl、AgCl、NaH、MgO等^[5]304
立方密堆积	四面体空隙	100%	\|AcaCbcBab\|	CaF₂、K₂S、Na₂S、BaCl₂等^[5]307
立方密堆积	四面体空隙	50%	\|AaBbCc\|	ZnS (立方)、AlP、BN、CuCl等^[5]308
立方密堆积	八面体空隙和四面体空隙	100%	\|AbcaBcabCabc\|	K₃C₆₀、Rb₃C₆₀等^[5]387–388
六方密堆积	八面体空隙	100%	\|AcBc\|	NiAs、CoS、FeSe、CuSb等^[5]315
六方密堆积	八面体空隙	50%	\|AcB□\|	CdI₂、Mg(OH)₂、CoBr₂、PtS₂等^[5]316
六方密堆积	四面体空隙	50%	\|AaBb\|	ZnS (六方)、CuH、InN、SiC等^[5]313

连续分布Ti层数	符号表示	化学式
2	\|AcBΔBcAΔ\|	Ti₂CAl
3	\|AcBaCΔCaBcAΔ\|	Ti₃C₂Al
4	\|AcBaCbAΔ\|	Ti₄C₃Al
n	–	Ti_nC_(n-1)Al

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Symbol Representation of the Packing-Filling Model of the Crystal Structure and Its Application

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