Synthesis, Structure, and Properties of the Non-Centrosymmeteric Compound LiNaRbB5O8(OH)(2)

Yang Yi; Qiu Yi; Gong Pifu; Huang Qian; Zhao Sangen; Luo Siyang; Sun Junliang; Lin Zheshuai

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Synthesis, Structure, and Properties of the Non-Centrosymmeteric Compound LiNaRbB5O8(OH)(2)

机译：非焦型计复合Linarbb5O8（OH）（2）的合成，结构和性质

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A new non-centrosymmetric hydroxyl alkali metal borate LiNaRbB5O8(OH)(2) has been grown under mild hydrothermal conditions at 220 degrees C. LiNaRbB5O8(OH)(2) belongs to the orthorhombic space group Aba2, with a = 11.3017(5) angstrom, b = 10.9956(5) angstrom, c = 9.2860(4) angstrom, and Z = 2. The crystal structure of LiNaRbB5O8(OH)(2) consists of Li/Na-O, Rb-O polyhedra, and [B5O8(OH)(2)](3-) groups. The transmittance spectrum of the LiNaRbB5O8(OH)(2) exhibits an absorption edge less than 200 nm in the UV region. The powder second-harmonic generation coefficient in LiNaRbB5O8(OH)(2) is about one-third that of KH2PO4 (KDP) based the Kurtz-Perry method. First principle calculations based on band structure, density of states, and optical properties are used to better understand the relationship between electronic structure and optical properties.

机译：在220℃的温和水热条件下，在220℃下的温和水热条件下已经生长了一种新的非亚聚对称羟基碱金属硼酸盐乳酸地LinaRBB5O8（OH）（2）。 Angstrom，B = 10.9956（5）埃，C = 9.2860（4）埃，Z = 2. LINARBB5O8（OH）（2）的晶体结构由LI / Na-O，RB-O Polyhredra和[B5O8 （OH）（2）]（3-）组。 Linarbb5O8（OH）（2）的透射谱谱在UV区域中表现出小于200nm的吸收边缘。粉末二谐波生成系数在LinarBB5O8（OH）（2）中是基于KurtZ-Perry方法的KH2PO4（KDP）的三分之一。基于带结构，状态密度和光学性质的第一原理计算用于更好地理解电子结构与光学性质之间的关系。

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《Crystal growth & design》 |2018年第10期|共5页
作者
Yang Yi; Qiu Yi; Gong Pifu; Huang Qian; Zhao Sangen; Luo Siyang; Sun Junliang; Lin Zheshuai;
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作者单位

Chinese Acad Sci Tech Inst Phys &

Chem Key Lab Funct Crystals &

Laser Technol Beijing Ctr Crystal R&

D Beijing 100190 Peoples R China;

Peking Univ Coll Chem &

Mol Engn Beijing 100871 Peoples R China;

Chinese Acad Sci Tech Inst Phys &

Chem Key Lab Funct Crystals &

Laser Technol Beijing Ctr Crystal R&

D Beijing 100190 Peoples R China;

Chinese Acad Sci Inst Engn Thermophys Beijing 100190 Peoples R China;

Chinese Acad Sci Fujian Inst Res Struct Matter State Key Lab Struct Chem Fuzhou 350002 Fujian Peoples R China;

Chinese Acad Sci Tech Inst Phys &

Chem Key Lab Funct Crystals &

Laser Technol Beijing Ctr Crystal R&

D Beijing 100190 Peoples R China;

Peking Univ Coll Chem &

Mol Engn Beijing 100871 Peoples R China;

Chinese Acad Sci Tech Inst Phys &

Chem Key Lab Funct Crystals &

Laser Technol Beijing Ctr Crystal R&

D Beijing 100190 Peoples R China;

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正文语种 eng
中图分类晶体学;
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机译：非焦型计复合Linarbb5O8（OH）（2）的合成，结构和性质
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Synthesis, Structure, and Properties of the Non-Centrosymmeteric Compound LiNaRbB5O8(OH)(2)

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