Materials Data on ZrW2ClO10 by Materials Project

ZrW2O10Cl crystallizes in the orthorhombic Iba2 space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a pentagonal bipyramidal geometry to seven O atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.27 Å. In the second Zr site, Zr is bonded in a pentagonal bipyramidal geometry to seven O atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.24 Å. There are two inequivalent W sites. In the first W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.79–2.16 Å. In the second W site, W is bonded in a 5-coordinate geometry to five O and one Cl atom. There are a spread of W–O bond distances ranging from 1.78–2.12 Å. The W–Cl bond length is 2.91 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Zr and two equivalent W atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Zr and two equivalent W atoms. In the third O site, O is bonded in a single-bond geometry to one W atom. In the fourth O site, O is bonded in a single-bond geometry to one W atom. In the fifth O site, O is bonded in a single-bond geometry to one W and one Cl atom. The O–Cl bond length is 2.47 Å. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Zr and one W atom. In the seventh O site, O is bonded in a linear geometry to one Zr and one W atom. In the eighth O site, O is bonded in a linear geometry to one Zr and one W atom. In the ninth O site, O is bonded in a linear geometry to one Zr and one W atom. In the tenth O site, O is bonded in a distorted water-like geometry to one Zr, one W, and one Cl atom. The O–Cl bond length is 2.36 Å. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Zr and one W atom. Cl is bonded in a 3-coordinate geometry to one W and two O atoms.

ZrW₂O₁₀Cl结晶于正交晶系Iba2空间群，其结构为三维网状结构。体系中存在两类不等价的Zr原子位点：在第一类Zr位点中，Zr原子以五角双锥配位几何构型与7个O原子成键，Zr-O键长分布范围为2.09~2.27 Å；在第二类Zr位点中，Zr原子同样以五角双锥配位几何构型与7个O原子成键，Zr-O键长分布范围为2.12~2.24 Å。体系中存在两类不等价的W原子位点：在第一类W位点中，W原子以六配位几何构型与6个O原子成键，W-O键长分布范围为1.79~2.16 Å；在第二类W位点中，W原子以五配位几何构型与5个O原子及1个Cl原子成键，W-O键长分布范围为1.78~2.12 Å，W-Cl键长为2.91 Å。体系中存在11类不等价的O原子位点：第一类O原子以畸变三角平面几何构型与1个Zr原子和2个等价W原子成键；第二类O原子同样以畸变三角平面几何构型与1个Zr原子和2个等价W原子成键；第三类O原子以单键配位几何构型仅与1个W原子成键；第四类O原子以单键配位几何构型仅与1个W原子成键；第五类O原子以单键配位几何构型与1个W原子和1个Cl原子成键，O-Cl键长为2.47 Å；第六类O原子以键角150°的弯折几何构型与1个Zr原子和1个W原子成键；第七类O原子以直线型几何构型与1个Zr原子和1个W原子成键；第八类O原子以直线型几何构型与1个Zr原子和1个W原子成键；第九类O原子以直线型几何构型与1个Zr原子和1个W原子成键；第十类O原子以类水畸变几何构型与1个Zr原子、1个W原子及1个Cl原子成键，O-Cl键长为2.36 Å；第十一类O原子以键角120°的弯折几何构型与1个Zr原子和1个W原子成键。Cl原子以三配位几何构型与1个W原子及2个O原子成键。