NIST Inorganic Crystal Structure Database (ICSD)

Materials discovery and development necessarily begins with the preparation and identification of product phase(s). Crystalline compounds can be identified by their characteristic diffraction patterns using X-rays, neutrons, and or electrons. An estimated 20,000 X-ray diffractometers and a comparable number of electron microscopes are used daily in materials research and development laboratories for this purpose. Access to crystal structure data is a critical step in solving research and applications problems in materials researches, and these data are of interest to analysts in areas such as materials design, property prediction and compound identification.NIST Crystallographic Data Center, in collaboration with partners all over the world, evaluates and disseminates chemical, physical and crystallographic information published on these materials. NIST Standard Reference Database 3: NIST Inorganic Crystal Structure Database (NIST ICSD) is a comprehensive collection of crystal structure data of nonorganic compounds (including inorganics, ceramics, minerals, pure elements, metals, and intermetallic systems) containing over 210,000 entries and covering the literature from 1913.NIST ICSD includes entries that fall into the following categories: full structure data from experimental refinement or derived from their iso-structural structure types, theoretically predicted structures from computer simulations, as well as partially characterized structures.The NIST ICSD web application provides materials researchers with a user-friendly interface to search the database based on bibliographic information, chemistry, unit cell, space group, experimental settings, mineral name/group and other derived data from expert evaluation. In addition, it also provides users with functions to easily create and examine results from various crystallographic computations, such as reduced cell, bond distance/angle, calculated powder diffraction data, and structure standardization.

材料的发现与开发必然始于产物物相的制备与鉴定。晶态化合物可通过X射线、中子或电子产生的特征衍射图谱进行鉴定。据估算，全球材料研发实验室日均有约2万台X射线衍射仪与数量相当的电子显微镜用于此类鉴定工作。获取晶体结构数据是解决材料科学研究与应用问题的关键环节，此类数据对于材料设计、性能预测以及化合物鉴定等领域的研究人员具有重要价值。美国国家标准与技术研究院（National Institute of Standards and Technology，NIST）晶体学数据中心与全球合作伙伴携手，对已发表的此类材料的化学、物理及晶体学信息进行评估与传播。NIST标准参考数据库3：NIST无机晶体结构数据库（NIST ICSD）是一套涵盖非有机化合物（包括无机物、陶瓷、矿物、纯元素、金属及金属间化合物体系）晶体结构数据的综合性馆藏，收录条目逾21万条，文献覆盖年限可追溯至1913年。NIST ICSD收录的条目涵盖以下类别：源自实验精修或同构结构类型衍生的完整结构数据、通过计算机模拟得到的理论预测结构，以及部分表征完成的结构。NIST ICSD网页应用为材料研发人员提供了友好易用的交互界面，支持基于文献书目信息、化学组成、晶胞参数、空间群、实验设置、矿物名称/类别以及经专家评估得到的各类衍生数据对数据库进行检索。此外，该应用还为用户提供便捷功能，可生成并分析各类晶体学计算结果，例如简约晶胞、键长/键角、计算得到的粉末衍射数据以及结构标准化处理。

搜集汇总

背景与挑战

背景概述

NIST无机晶体结构数据库(ICSD)是一个包含超过21万条非有机化合物晶体结构数据的综合数据库，涵盖1913年至今的文献数据，提供多种搜索参数和晶体学计算功能。该数据库由美国国家标准与技术研究院(NIST)维护，是材料研究和开发领域的重要资源。