Materials Data on Zr24P8H by Materials Project

Zr24P8H crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are twelve inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted bent 150 degrees geometry to two P atoms. There are one shorter (2.74 Å) and one longer (2.78 Å) Zr–P bond lengths. In the second Zr site, Zr is bonded in a distorted bent 150 degrees geometry to two P atoms. There are one shorter (2.74 Å) and one longer (2.79 Å) Zr–P bond lengths. In the third Zr site, Zr is bonded in a 1-coordinate geometry to two P and one H atom. There are one shorter (2.72 Å) and one longer (2.79 Å) Zr–P bond lengths. The Zr–H bond length is 2.05 Å. In the fourth Zr site, Zr is bonded in a distorted single-bond geometry to two P and one H atom. There are one shorter (2.74 Å) and one longer (2.77 Å) Zr–P bond lengths. The Zr–H bond length is 2.05 Å. In the fifth Zr site, Zr is bonded in a distorted see-saw-like geometry to four P atoms. There are a spread of Zr–P bond distances ranging from 2.76–2.85 Å. In the sixth Zr site, Zr is bonded in a distorted see-saw-like geometry to four P atoms. There are a spread of Zr–P bond distances ranging from 2.76–2.85 Å. In the seventh Zr site, Zr is bonded in a distorted see-saw-like geometry to four P atoms. There are a spread of Zr–P bond distances ranging from 2.76–2.85 Å. In the eighth Zr site, Zr is bonded in a distorted see-saw-like geometry to four P atoms. There are a spread of Zr–P bond distances ranging from 2.76–2.85 Å. In the ninth Zr site, Zr is bonded in a 3-coordinate geometry to three P atoms. There are a spread of Zr–P bond distances ranging from 2.70–2.88 Å. In the tenth Zr site, Zr is bonded in a 3-coordinate geometry to three P atoms. There are a spread of Zr–P bond distances ranging from 2.69–2.88 Å. In the eleventh Zr site, Zr is bonded in a 3-coordinate geometry to three P atoms. There are a spread of Zr–P bond distances ranging from 2.70–2.86 Å. In the twelfth Zr site, Zr is bonded in a 3-coordinate geometry to three P atoms. There are a spread of Zr–P bond distances ranging from 2.70–2.86 Å. There are four inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to nine Zr atoms. In the second P site, P is bonded in a 9-coordinate geometry to nine Zr atoms. In the third P site, P is bonded in a 9-coordinate geometry to nine Zr atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to nine Zr atoms. H is bonded in a tetrahedral geometry to four Zr atoms.

Zr₂₄P₈H晶体属于单斜晶系P2空间群，其结构为三维骨架结构。该体系中存在12个不等价锆（Zr）位点。在第一个锆位点中，锆原子以畸变的150°弯曲配位几何与2个磷（P）原子成键，Zr-P键长分别为较短的2.74 Å和较长的2.78 Å。在第二个锆位点中，锆原子以畸变的150°弯曲配位几何与2个磷原子成键，Zr-P键长分别为较短的2.74 Å和较长的2.79 Å。在第三个锆位点中，锆原子以畸变的单键配位几何与2个磷原子和1个氢（H）原子成键，Zr-P键长分别为2.72 Å和2.79 Å，Zr-H键长为2.05 Å。在第四个锆位点中，锆原子以畸变的单键配位几何与2个磷原子和1个氢原子成键，Zr-P键长分别为2.74 Å和2.77 Å，Zr-H键长为2.05 Å。在第五至第八个锆位点中，锆原子均以畸变的跷跷板型配位几何与4个磷原子成键，Zr-P键距分布范围为2.76~2.85 Å。在第九个锆位点中，锆原子以三配位几何与3个磷原子成键，Zr-P键距分布范围为2.70~2.88 Å。在第十个锆位点中，锆原子以三配位几何与3个磷原子成键，Zr-P键距分布范围为2.69~2.88 Å。在第十一个锆位点中，锆原子以三配位几何与3个磷原子成键，Zr-P键距分布范围为2.70~2.86 Å。在第十二个锆位点中，锆原子以三配位几何与3个磷原子成键，Zr-P键距分布范围为2.70~2.86 Å。该体系中存在4个不等价磷位点，每个磷位点均以九配位几何与9个锆原子成键。氢原子以四面体配位几何与4个锆原子成键。

搜集汇总

背景与挑战

背景概述

该数据集提供了Zr24P8H材料的晶体结构数据，其结晶为单斜晶系P2空间群，具有三维结构。材料包含12个不等价的Zr原子位点和4个不等价的P原子位点，其中Zr原子与P原子形成多种几何构型的键合，键长范围在2.69 Å至2.88 Å之间，而H原子以四面体几何与四个Zr原子键合，键长约为2.05 Å。这些信息详细描述了材料的原子级结构和键合特性。