Materials Data on SiO2 by Materials Project

SiO2 crystallizes in the hexagonal P622 space group. The structure is three-dimensional. Si4+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.73 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in an L-shaped geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.

二氧化硅（SiO₂）以六方晶系P622空间群结晶。该结构为三维立体结构。四价硅离子（Si⁴⁺）以畸变跷跷板型配位几何与四个二价氧离子（O²⁻）成键，Si-O键长分布范围为1.64~1.73埃（Å）。体系中存在四个不等价的氧离子位点：在第一个氧离子位点中，氧离子以L形配位几何与两个等价的四价硅离子成键；在第二个氧离子位点中，氧离子以直线型配位几何与两个等价的四价硅离子成键；在第三个氧离子位点中，氧离子以畸变直线型配位几何与两个等价的四价硅离子成键；在第四个氧离子位点中，氧离子以150°弯曲型配位几何与两个等价的四价硅离子成键。

搜集汇总

背景与挑战

背景概述

该数据集描述了SiO2在六方P622空间群中的晶体结构，详细记录了Si4+与O2-之间的键合距离（1.64-1.73 Å）以及四种不等价O2-位点的不同键合几何特征。