NaYF4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.28–2.47 Å.

NaYF4 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are three shorter (2.26 Å) and three longer (2.57 Å) Na–F bond lengths.

NaYF4 is Fluorite-derived structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms.

2020年1月1日 · In the present paper, we performed the state-of-the-art ab initio electronic and atomic structure calculations for pure and Ce-doped NaYF 4 crystals.

Atom # OX SITE x y z SOF H Y 1 +3 2 d 0.6667 0.3333 0.25 0.75 0 Na 1 +1 2 d 0.6667 0.3333 0.25 0.25 0

NaYF4: Full formula: Na3Y3F12: Tags: Constituent elements: F; Na; Y; ... Formation energy per atom Band gap Total magnetization Energy above hull-111.99295 eV-6.22183 eV-3.97795 eV: 7.34010 eV: 0.00001 eV: 0.01360 eV: About Catalyst Hub. Catalyst Hub should be the first open database in catalyst field. It's hosted by Prof. Bin Shan in Huazhong ...

2020年1月1日 · 摘要 在这项工作中，将在 crystal17 计算机代码中实现的具有原子轨道线性组合 (lcao) 的密度泛函理论方法应用于六边形 β-nayf4，位于该化合物的三个可能的空间群中：p 6 ‾ , p63/ m 和 p 6 ‾ 2 m。

Explore the - crystalline lattice structure of Na1.5Y1.5F6 with lattice parameters, 3d interactive image of unit cell, cif file, lattice constants & more.

The phase evolution of as-prepared NaYF4:Yb,Er upconversion nanoparticles (UCNPs) with a metastable cubic structure is studied based on in situ heating experiments via transmission electron...

The hexagonal phase of NaYF4 is one of the most popular hosts for the synthesis of upconverting phosphors. The local structure of the lattice is known to have an impact on the optical properties of the doped NaYF4, however despite extensive research being conducted in this field, the structure of the crystalline β-