Materials Data on Cs7O by Materials Project

Cs7O crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are seven inequivalent Cs sites. In the first Cs site, Cs is bonded to twelve Cs atoms to form distorted CsCs12 cuboctahedra that share corners with six equivalent CsCs12 cuboctahedra, corners with four equivalent OCs6 octahedra, edges with two equivalent CsCs12 cuboctahedra, and faces with two equivalent CsCs12 cuboctahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Cs–Cs bond distances ranging from 5.35–5.65 Å. In the second Cs site, Cs is bonded in a single-bond geometry to two equivalent Cs and one O atom. The Cs–O bond length is 2.77 Å. In the third Cs site, Cs is bonded in a see-saw-like geometry to four Cs atoms. Both Cs–Cs bond lengths are 5.41 Å. In the fourth Cs site, Cs is bonded in a see-saw-like geometry to four Cs atoms. Both Cs–Cs bond lengths are 5.49 Å. In the fifth Cs site, Cs is bonded in an L-shaped geometry to four Cs and two equivalent O atoms. Both Cs–O bond lengths are 2.94 Å. In the sixth Cs site, Cs is bonded in a distorted T-shaped geometry to three equivalent O atoms. All Cs–O bond lengths are 2.99 Å. In the seventh Cs site, Cs is bonded in a 6-coordinate geometry to six equivalent Cs atoms. O is bonded to six Cs atoms to form OCs6 octahedra that share corners with four equivalent CsCs12 cuboctahedra and faces with two equivalent OCs6 octahedra.

Cs₇O晶体结晶于六角晶系P-6m2空间群（hexagonal P-6m2 space group），整体为三维骨架结构。晶体中存在7个不等价的铯（Cs）原子位点。第一个铯位点的铯原子与12个铯原子成键，形成畸变的CsCs₁₂立方八面体（distorted CsCs12 cuboctahedra）；该立方八面体与6个等价的CsCs₁₂立方八面体、4个等价的OCs₆八面体（OCs6 octahedra）共享顶点，与2个等价的CsCs₁₂立方八面体共享棱，同时与2个等价的CsCs₁₂立方八面体共享面。共享顶点的八面体倾斜角为33°，铯-铯键长分布在5.35~5.65 Å（埃）之间。第二个铯位点的铯原子以单键配位几何构型与2个等价铯原子及1个氧（O）原子成键，对应的铯-氧键长为2.77 Å。第三个铯位点的铯原子以跷跷板型配位几何构型与4个铯原子成键，两处铯-铯键长均为5.41 Å。第四个铯位点的铯原子以跷跷板型配位几何构型与4个铯原子成键，两处铯-铯键长均为5.49 Å。第五个铯位点的铯原子以L型配位几何构型与4个铯原子及2个等价氧原子成键，两处铯-氧键长均为2.94 Å。第六个铯位点的铯原子以畸变T型配位几何构型与3个等价氧原子成键，所有铯-氧键长均为2.99 Å。第七个铯位点的铯原子以六配位几何构型与6个等价铯原子成键。氧原子与6个铯原子成键，形成OCs₆八面体（OCs6 octahedra）；该八面体与4个等价的CsCs₁₂立方八面体共享顶点，同时与2个等价的OCs₆八面体共享面。