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上海交大材料科学基础课件introduction
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关注：1)Pearson symbol标记2） typical &或well known结构参考网址：！！ & 该网站给出了Structure type，Space Group, Wyckoff Symbol, Pearson Symbol 等十分有用的信息，如StructureTypePrototypeCC CodeSpaceGroupSGNum.ANXForm.WyckoffSymbolPearsonSymbolc/aMinc/aMaxAETPearsonNoteDescriptionPNMAc3oP1222.5P3-c1g f d ahP24LaF3, Cu3P, HoH3, tysoniteP4/MBMk j g c atP240.500.90U(Ni.68Si.32)11tP24, P4/mbm, 1.5-1.9, k j g c a, 102223Cmc2136b7 a5oS76P63/MMCk f d c b ahP242.903.80P63cmc3 b ahP24PBNMAX3d c2oP161.001.25PNMAAX3d c2oP160.600.80&isopointal with Fe3C AX3, must contain F, Cl, Br oder I enthalten&P63/mmc194k h f bhP242.22.5P63/MMCf c bhP81.552.00Al3Ir, SB: D0(18)P63/MMCf d bhP81.552.00Al3Ir, SB: D0(18)P63/MMCh chP80.700.90Mg3Cd, Pt3U, SB: D0(19)Aristotype is MgP63/MMCh dhP80.700.90Mg3Cd, Pt3U, SB: D0(19)Aristotype is MgP63/MMCh g c ahP161.451.85Pd3U, SB: D0(24)D0(24)-TypeP63/MMCh g d ahP161.451.85Pd3U, SB: D0(24)题记：Thanks to Huayunfluorite(space group Fm-3m, Z = 4),Pnma, Z= 4),Pa-3,Z = 4),1brookite (Pbca, Z= 8),1[H2O2的相post-PbCl2 (P1121/aor P21/a, Z = 8),2 -US2 or Fe2P (P62m, Z = 3),3–6post-cotunnite phase of TeO2(P21/m, Z = 4),7,8Co2Si (Pnma, Z = 4),9 2In or _-Ni2Si (P63/mmc, Z = 2),3,10–13distorted Ni2In (Cmcm, Z = 4),3and2(P6/mmm, Z =1).14 Cmc21 (Z =4, CN= 11) and P63mc (Z CN= 11Cmcm phase, both of these two structures are also adistortion of the hexagonal Ni2In phasePnma, Z= 4)Pbca, Z= 8), Crystal structure of brookiteBrookite is , and one of the four naturally occurring
(minerals with the same composition but different structure) of , TiO2, approved by the
(IMA). The others are
(). Brookite is rare compared to anatase and rutile and, like these forms, it exhibits
activity. Brookite has a larger
volume than either anatase or rutile, with 8 TiO2 groups per unit cell, compared with 4 for anatase and 2 for rutile. Fe,
Nb are common impurities.Pa-3,Z = 4)，FeS2 type黄铁矿 : Pa3[] Crystal structure of pyrite. In the center of the cell a S22− pair is seen in yellow.Iron-pyrite FeS2 represents the prototype compound of the crystallographic pyrite structure. The structure is simple
and was among the first
solved by . It belongs to the crystallographic Pa3 and is denoted by the
notation C2. Under thermodynamic standard conditions the
of stoichiometric iron pyrite FeS2 amounts to 541.87 pm.&The
is composed of a Fe
into which the S ions are embedded.&The pyrite structure is also used by other compounds MX2 of M and X = , ,
and . Also certain
with X standing for ,
etc. are known to adopt the pyrite structure.In the first bonding sphere, the Fe atoms are surrounded by six S nearest neighbours, in a distorted octahedral arrangement. The material is a
and the Fe ions should be considered to be in a
state (as shown by
as well as XPS), rather than a
state as the stoichiometry would suggest.The positions of X ions in the pyrite structure may be derived from the
structure, starting from a hypothetical Fe2+(S−)2 structure. Whereas − ions in CaF2 occupy the centre positions of the eight subcubes of the cubic unit cell (¼ ¼ ¼) etc., the S− ions in FeS2 are shifted from these high symmetry positions along &111& axes to reside on (uuu) and symmetry-equivalent positions. Here, the parameter u should be regarded as a free atomic parameter that takes different values in different pyrite-structure compounds (iron pyrite FeS2: u(S) = 0.385 ). The shift from fluorite u = 0.25 to pyrite u = 0.385 is rather large and creates a S-S distance that is clearly a binding one. This is not surprising as in contrast to F− an ion S− is not a closed shell species. It is isoelectronic with a chlorine atom, also undergoing pairing to form Cl2 molecules. Both low spin Fe2+ and the disulfide S22− moeties are closed shell entities, explaining the diamagnetic and semiconducting properties.The S atoms have bonds with three Fe and one other S atom. The site symmetry at Fe and S positions is accounted for by C3i and C3, respectively. The missing
at S lattice sites has important consequences for the crystallographic and physical properties of iron pyrite. These consequences derive from the crystal electric field active at the sulfur lattice site, which causes a
of S ions in the pyrite lattice. The polarisation can be calculated on the basis of higher-order
and has to be included in the calculation of the
by using a generalised . This reflects the fact that the covalent bond in the sulfur pair is inadequately accounted for by a strictly ionic treatment.Arsenopyrite has a related structure with heteroatomic As-S pairs rather than homoatomic ones. Marcasite also possesses homoatomic anion pairs, but the arrangement of the metal and diatomic anions is different from that of pyrite. Despite its name a chalcopyrite does not contain dianion pairs, but single S2− sulfide anions.[]- shaped crystals from Italy.Pyrite usually forms cuboid crystals, sometimes forming in close association to form raspberry-like . However, under certain circumstances, it can form
filaments or T-shaped crystals. Pyrite can also form
crystals and this suggests an explanation for the artificial geometrical models found in Europe as early as the 5th century BC.[] (2) and
(2) are similar in their structure and belong also to the pyrite group.Bravoite is a nickel-cobalt bearing variety of pyrite, with & 50% substitution of 2+ for Fe2+ within pyrite. Bravoite is not a formally recognised mineral, and is named after Peruvian scientist Jose J. Bravo ().2 (P1121/aor P21/a, Z = 8),2&or Fe2P (P62m, Z = 3)2(P21/m, Z = 4)2Si(Pnma, Z =4)2In or θ2Si (P63/mmc, Z = 2)2In (Cmcm, Z = 4)2In phase：AlB2(P6/mmm, Z = 1)2In phase：Cmc21(Z =4, CN= 11)BiF3结构 & & α-BiF3属于立方晶系结构（：cF16，：Fm-3m, No. 225）。 & & β-BiF3具有型结构，其中铋原子采取了变形的9配位三冠三棱柱构型。这种结构一般被认为是离子型的，与同族其他元素的三氟化物不同。因为（PF3）、（AsF3）和（SbF3）中固态时都存在着MX3分子。&plumbum&BaCl2 crystallizes in two forms (). One form has the
() structure and the other the
() structure. Both polymorphs accommodate the preference of the large Ba2+ ion for
greater than six. The coordination of Ba2+ is 8 in the fluorite structure and 9 in the cotunnite structure. When cotunnite-structure BaCl2 is subjected to pressures of 7–10 GPa, it transforms to a third structure, a
post-cotunnite phase. The coordination number of Ba2+ increases from 9 to 10.PbCl2 adopt the cotunnite structure (Pnam, Z = 4) 参考网址：The high pressure behaviour of PbCl2 and SnCl2 has been investigated by angular-dispersive X-ray diffraction. Under ambient conditions, these two compounds adopt the cotunnite structure (Pnam, Z = 4) for which the cation has the highest coordination number found among the ionic AX2 compounds. A crystallographic transition was observed at 16 GPa for both compounds. The structure of the high pressure phase is a distorted orthorhombic Co2Si structure: it is monoclinic (&img&height=&30&&border=&0&&style=&vertical-align:bottom&&width=&62&&alt=&&&title=&&&src=&http://origin-ars./content/image/1-s2.0-0607-si1.gif&&, Z = 8) and the coordination number has increased to ten. The mechanism of the transition occurs in two minimal steps: &img&height=&50&&border=&0&&style=&vertical-align:bottom&&width=&190&&alt=&&&title=&&&src=&http://origin-ars./content/image/1-s2.0-0607-si2.gif&&. The pressure dependence of the cell constants, volume and the equation-of-state parameters are given. In the cotunnite phase, B0 and B0′ are 34 GPa and 7.4, and 31 GPa and 4.9, for PbCl2 and SnCl2, respectively. The bulk moduli of both compounds triple above the transition. The same monoclinic structure accounts for the high pressure phases of all the cotunnite-structured compounds investigated up to now. This structure type was previously unknown for AX2 compounds and is now the final step for the high pressure sequence of the phase transitions in these compounds. It is probable that the AO2 dioxides adopt this structure in the megabar range.& 2011 Jul 22;107(4):045701. Epub &2011 Jul 22.Theoretical and experimental evidence for a new post-cotunnite phase of titanium dioxide with significant optical absorption.1, , , .1Senior Research Fellow Center, Ehime University, 2-5 Bunkyo-cho, Matsuyama, Ehime 790-8577, Japan.Abstract & We report the discovery of a post-cotunnite phase of TiO2 by both density-functional ab initio calculations and high-pressure experiments. & &A pressure-induced phase transition to a hexagonal Fe2P-type structure (space group P62m) was predicted to occur at 161 GPa and 0 K and successfully observed by in situ synchrotron x-ray diffraction measurements at 210 GPa and 4000 K with a significant increase in opacity.
& This change in opacity is attributed to a reduction of band gap from 3.0 to 1.9 eV across the phase change. The Fe2P-type structure is proved to be the densest phase in major metal dioxides.结构[]参考网址：&的晶体结构名称英文名代号晶格结构晶系配位举例示意图（点击可放大）结构 structureB1型结构 structureB2型立方（）结构zinc blende structureB3型类金刚石晶格六方（）结构wurtzite structureB4型结构 structureB8型结构2 structureC6型结构fluorite structureC1型反结构antifluorite structureC2型结构rutile structureC4型结构perovskite structureE21型结构3 structureDO91.Pearson symbol标记&皮尔逊符号（：Pearson symbol）又称皮尔逊记号，是中描述的一种方法，由创立。这种符号由两个字母和一个数字组成，例如：型结构，cF8型结构，tP6根据，两个斜体字母具体指定，其中小写字母表明晶体的类型，大写字母表明的类型。最后的数字表示一个内原子的个数。目录
[] []晶族a三斜m单斜o正交t四方h六方和三方c立方点阵类型C侧面心F面心I体心R菱方P简单十四种可能的布拉维点阵可以通过前两个字母来区别：晶族点阵符号皮尔逊符号的字母三斜PaP单斜PmP单斜CmC正交PoP正交CoC正交FoF正交IoI四方PtP四方ItI六方和三方PhP菱方RhR立方PcP立方FcF立方IcI[]皮尔逊符号不能唯一地表示晶体结构的，例如氯化钠型结构（空间群：Fm3m）和金刚石型结构（空间群：Fd3m）的皮尔逊符号都是cF8。2. 英文介绍The Pearson symbol, or Pearson notation, is used in
as a means of describing a , and was originated by W.B. Pearson.& & The symbol is made up of two letters followed by a number. For example:Diamond structure, cF8Rutile structure, tP6The two (italicised) letters specify the . & The lower case letter specifies the crystal class, and & the upper case letter the lattice type. & The figure gives the number of the atoms in the unit cell.
(2005) Crystal classatriclinicmmonoclinicoorthorhombicttetragonalhhexagonal and rhombohedralccubicLattice typeS,A,B,CSide face centredFAll face centredIBody centred (from innenzentrierte&(German))RRhombohedralPPrimitiveThe letters A, B and C was formerly used instead of S. When centering had a pair of opposite faces along the X-axis it was called A-centered. Equivalent centering along the Y- and Z-axes were called B- and C-centered, respective.The fourteen possible Bravais lattices are identified by the first two letters:Crystal classLattice symbolPearson symbol lettersTriclinicPaPMonoclinicPmPSmSOrthorhombicPoPSoSFoFIoITetragonalPtPItIHexagonal (and trigonal)PhPRhombohedralRhRCubicPcPFcFIcI[]The Pearson symbol does not uniquely identify the
of a crystal structure, for example both the NaCl structure, (space group Fm3m) and diamond (space group Fd3m) have the same Pearson symbol cF8.[]&W.B. Pearson, A Handbook of Lattice Spacings and Structures of Metals and Alloys,Vol. 2, Pergamon Press, Oxford, 1967&; IR-3.4.4, pp.49-51; IR-11.5, pp.241-242^ &&page 124 in chapter 3. Crystallography: Internal order and symmetry in Cornelius Klein & Cornelius S. Hurlbut, Jr.: Manual of Mineralogy, 21st edition, 1993, John Wiley & Sons, Inc., []2. Cu3As arrangement -----I-43dNb3Sn-type & ---- Pm-3nVF3Strukturbericht & & & & & & & &- ? & & & & & &V F3& & & & & &Vanadium fluoride R-3c (167) [hR8]
& & & & &5.168 5.168 13.438 90 90 120 & & & & &V at 0,0,0
& & & & &F at 2/5,0,1/4 &ZrI3Strukturbericht - ? & & & & & &Zr I3& & & & & &Zirconium iodideP63/mcm (193) [hP8]
& & & & &7.25 7.25 6.64 90 90 120 & & & & &Zr at 0,0,0 & & & & &I &at 0.325,0,1/4
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