新疆大学学报（自然科学版）
新疆大學學報（自然科學版）
신강대학학보（자연과학판）
XINJIANG UNIVERSITY JOURNAL(NATURAL SCIENCE EDITION)
2014年
4期
383-387
,共5页
Ba2B5O9Cl%非线性光学材料%倍频效应%电子结构
Ba2B5O9Cl%非線性光學材料%倍頻效應%電子結構
Ba2B5O9Cl%비선성광학재료%배빈효응%전자결구
Ba2B5O9Cl%nonlinear optical materials%second harmonic generation%electronic structure
用顶部籽晶法生长出尺寸为12 mm ×13 mm ×5 mm的Ba2B5O9Cl透明单晶．通过熔融前后的XRD分析，确定该化合物为非同成分熔融化合物，属于正交晶系，空间群Pnn2，晶胞参数为a=1.1576(2) nm，b=1.1619(2) nm，c=0.66874(13) nm，V=0.8994(3) nm3，Z=4．该晶体具有三维网状的结构，二阶倍频效应约为KDP的3.5倍，对该化合物的电子结构及键价进行了计算．
用頂部籽晶法生長齣呎吋為12 mm ×13 mm ×5 mm的Ba2B5O9Cl透明單晶．通過鎔融前後的XRD分析，確定該化閤物為非同成分鎔融化閤物，屬于正交晶繫，空間群Pnn2，晶胞參數為a=1.1576(2) nm，b=1.1619(2) nm，c=0.66874(13) nm，V=0.8994(3) nm3，Z=4．該晶體具有三維網狀的結構，二階倍頻效應約為KDP的3.5倍，對該化閤物的電子結構及鍵價進行瞭計算．
용정부자정법생장출척촌위12 mm ×13 mm ×5 mm적Ba2B5O9Cl투명단정．통과용융전후적XRD분석，학정해화합물위비동성분용융화합물，속우정교정계，공간군Pnn2，정포삼수위a=1.1576(2) nm，b=1.1619(2) nm，c=0.66874(13) nm，V=0.8994(3) nm3，Z=4．해정체구유삼유망상적결구，이계배빈효응약위KDP적3.5배，대해화합물적전자결구급건개진행료계산．
Single crystals of Ba2B5O9Cl with sizes up to 12 mm × 13 mm × 5 mm have been grown by top seeded solution growth method. The XRD experiments of before and after melting proved that Ba2B5O9Cl melts incongruently. It crystallizes in the orthorhombic system, space group P nn2, with unit-cell parametersa=1.157 6(2) nm,b=1.161 9(2) nm,c=0.668 74(13) nm,V=0.899 4(3) nm3,Z=4. It exhibits a three-dimensional network structure and second harmonic generation e?ciency of Ba2B5O9Cl is about 3.5 times that of KDP. Electronic Structure and bond valence are also be calculated on the reported material.
