中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
首页 机构 成果 学者
  
  1. CAS IR Grid
  2. 地质与地球物理研究所
  3. 中国科学院地质与地球物理研究所
  4. 中国科学院地球与行星物理重点实验室
Crystal Structure and Some Thermodynamic Properties of Ca7MgSi4O16-Bredigite

文献类型：期刊论文

作者Bao, Xinjian2,3; He, Mingyue1; Zhang, Zhigang4; Liu, Xi2,3
刊名CRYSTALS
出版日期2021
卷号11期号:1页码:14
关键词bredigite single-crystal XRD structure refinement first-principle calculation compressibility heat capacity standard vibrational entropy
ISSN号2073-4352
DOI10.3390/cryst11010014
英文摘要Bredigite with the composition Ca7MgSi4O16 (Ca7MgSi4O16-Bre) has been synthesized by a solid-state reaction method at 1.2 GPa and 1373 K for 7 days, and its structure has been determined by single-crystal X-ray diffraction data. Following a relevant genealogy analysis in the literature, we have refined the structure into two space groups, Pnnm and Pnn2, and found that Ca7MgSi4O16-Bre belongs to the space group Pnnm, which can be essentially derived from the space group Pnn2 via an atomic coordinate transformation (with an average deviation of 0.039 angstrom only). Furthermore, some thermodynamic properties of the Ca7MgSi4O16-Bre have been obtained in this study. Using first-principles simulations based on density functional theory, the isothermal bulk modulus has been determined as 90.6(4) GPa with a pressure derivative of 5.7(1). Using density functional perturbation technique, the phonon dispersions and vibrational density of the states (VDoS) have been calculated. The VDoS has been combined with a quasi-harmonic approximation to compute the isobaric heat capacity (C-p) and standard vibrational entropy (S2980), yielding C-p = 8.22(2) x 10(2) - 3.76(6) x 10(3)T(-0.5) - 1.384(4) x 10(7)T(-2) + 1.61(8) x 10(9)T(-3) J mol(-1) K-1 for the T range of 298-1000 K and S2980 = 534.1 (22) J mol(-1) K-1.
资助项目Strategic Priority Research Programs (B) of the Chinese Academy of Sciences[XDB18000000] ; Strategic Priority Research Programs (B) of the Chinese Academy of Sciences[XDB42000000] ; Program of the National Mineral Rock and Fossil Specimens Resource Center from MOST, China
WOS研究方向Crystallography ; Materials Science
语种英语
WOS记录号WOS:000610135900001
出版者MDPI
资助机构Strategic Priority Research Programs (B) of the Chinese Academy of Sciences ; Strategic Priority Research Programs (B) of the Chinese Academy of Sciences ; Program of the National Mineral Rock and Fossil Specimens Resource Center from MOST, China ; Program of the National Mineral Rock and Fossil Specimens Resource Center from MOST, China ; Strategic Priority Research Programs (B) of the Chinese Academy of Sciences ; Strategic Priority Research Programs (B) of the Chinese Academy of Sciences ; Program of the National Mineral Rock and Fossil Specimens Resource Center from MOST, China ; Program of the National Mineral Rock and Fossil Specimens Resource Center from MOST, China ; Strategic Priority Research Programs (B) of the Chinese Academy of Sciences ; Strategic Priority Research Programs (B) of the Chinese Academy of Sciences ; Program of the National Mineral Rock and Fossil Specimens Resource Center from MOST, China ; Program of the National Mineral Rock and Fossil Specimens Resource Center from MOST, China ; Strategic Priority Research Programs (B) of the Chinese Academy of Sciences ; Strategic Priority Research Programs (B) of the Chinese Academy of Sciences ; Program of the National Mineral Rock and Fossil Specimens Resource Center from MOST, China ; Program of the National Mineral Rock and Fossil Specimens Resource Center from MOST, China
源URL[http://ir.iggcas.ac.cn/handle/132A11/100036]  
专题地质与地球物理研究所_中国科学院地球与行星物理重点实验室
通讯作者Liu, Xi
作者单位1.China Univ Geosci Beijing, Sch Gemmol, Beijing 100083, Peoples R China
2.Minist Educ China, Key Lab Orogen Belts & Crustal Evolut, Beijing 100871, Peoples R China
3.Peking Univ, Sch Earth & Space Sci, Beijing 100871, Peoples R China
4.Chinese Acad Sci, Inst Geol & Geophys, Key Lab Earth & Planetary Phys, Beijing 100029, Peoples R China
推荐引用方式
GB/T 7714		 Bao, Xinjian,He, Mingyue,Zhang, Zhigang,et al. Crystal Structure and Some Thermodynamic Properties of Ca7MgSi4O16-Bredigite[J]. CRYSTALS,2021,11(1):14.
APA Bao, Xinjian,He, Mingyue,Zhang, Zhigang,&Liu, Xi.(2021).Crystal Structure and Some Thermodynamic Properties of Ca7MgSi4O16-Bredigite.CRYSTALS,11(1),14.
MLA Bao, Xinjian,et al."Crystal Structure and Some Thermodynamic Properties of Ca7MgSi4O16-Bredigite".CRYSTALS 11.1(2021):14.

入库方式： OAI收割

来源：地质与地球物理研究所

浏览0
下载0
收藏0
其他版本

除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。