Materials Data on OsBr3N5O by Materials Project

OsN5OBr2Br crystallizes in the tetragonal I4mm space group. The structure is two-dimensional and consists of two hydrobromic acid molecules and two OsN5OBr2 sheets oriented in the (0, 0, 1) direction. In each OsN5OBr2 sheet, Os8+ is bonded in a square pyramidal geometry to five N3- atoms. There is one shorter (1.83 Å) and four longer (1.96 Å) Os–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Os8+ and one O2- atom. The N–O bond length is 1.18 Å. In the second N3- site, N3- is bonded in a distorted single-bond geometry to one Os8+ and two equivalent Br3+ atoms. Both N–Br bond lengths are 2.21 Å. O2- is bonded in a single-bond geometry to one N3- atom. Br3+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent N3- atoms.

OsN5OBr2Br晶体采用四方晶系I4mm空间群结晶。该结构为二维结构，包含两个氢溴酸分子与两片OsN5OBr2层，沿(0,0,1)晶向取向排布。在每一片OsN5OBr2层中，8价锇(Os8+)以四方锥配位构型与5个3价氮(N3-)原子成键。Os-N键存在一组短键（键长1.83 Å）与四组长键（键长1.96 Å）。体系中存在两个不等价的3价氮(N3-)位点：在第一个3价氮位点中，3价氮以直线型配位构型分别与一个Os8+和一个2价氧(O2-)原子成键，N-O键键长为1.18 Å；在第二个3价氮位点中，3价氮以畸变单键配位构型分别与一个Os8+和两个等价的3价溴(Br3+)原子成键，两处N-Br键键长均为2.21 Å。2价氧以单键配位构型与一个3价氮原子成键。3价溴以畸变矩形跷跷板型配位构型与四个等价的3价氮原子成键。