Materials Data on KZn2CdB2O6F by Materials Project

CdZn2KB2O6F crystallizes in the trigonal P-31c space group. The structure is three-dimensional. K1+ is bonded in a distorted q6 geometry to six equivalent O2- and three equivalent F1- atoms. All K–O bond lengths are 3.00 Å. All K–F bond lengths are 2.94 Å. Cd2+ is bonded to six equivalent O2- atoms to form CdO6 octahedra that share corners with six equivalent ZnO3F trigonal pyramids. All Cd–O bond lengths are 2.34 Å. Zn2+ is bonded to three equivalent O2- and one F1- atom to form ZnO3F trigonal pyramids that share corners with three equivalent CdO6 octahedra and a cornercorner with one ZnO3F trigonal pyramid. The corner-sharing octahedral tilt angles are 74°. All Zn–O bond lengths are 1.95 Å. The Zn–F bond length is 2.06 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. O2- is bonded in a 2-coordinate geometry to one K1+, one Cd2+, one Zn2+, and one B3+ atom. F1- is bonded to three equivalent K1+ and two equivalent Zn2+ atoms to form distorted corner-sharing FK3Zn2 trigonal bipyramids.

CdZn₂KB₂O₆F 结晶于三方晶系（trigonal）P-31c空间群（space group）。该晶体结构为三维网状结构。K⁺采取畸变六配位几何构型，与6个等价的O²⁻和3个等价的F⁻成键。所有K-O键长均为3.00 Å，所有K-F键长均为2.94 Å。Cd²+与6个等价的O²⁻配位，形成CdO₆八面体（octahedra），该八面体与6个等价的ZnO₃F三角锥（trigonal pyramid）共享顶点。所有Cd-O键长均为2.34 Å。Zn²+与3个等价的O²⁻和1个F⁻配位，形成ZnO₃F三角锥（trigonal pyramid）；该三角锥与3个等价的CdO₆八面体共享顶点，并与1个ZnO₃F三角锥通过顶点相连。共顶点八面体的倾斜角为74°。所有Zn-O键长均为1.95 Å，Zn-F键长为2.06 Å。B³+采取平面三角配位几何构型，与3个等价的O²⁻成键，所有B-O键长均为1.39 Å。O²⁻采取二配位几何构型，与1个K⁺、1个Cd²+、1个Zn²+及1个B³+成键。F⁻与3个等价的K⁺和2个等价的Zn²+配位，形成畸变的共顶点FK₃Zn₂三角双锥（trigonal bipyramids）。

搜集汇总

背景与挑战

背景概述

该数据集提供了材料KZn2CdB2O6F的详细晶体结构数据，包括其三方晶系（空间群P-31c）的三维原子排列。它描述了各原子（如K、Cd、Zn、B、O、F）的键合环境、键长和几何构型，例如CdO6八面体与ZnO3F三角锥的共享角结构，适用于材料科学中的结构分析和模拟研究。