Materials Data on Re3N4 by Materials Project

Re3N4 is Hausmannite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Re4+ sites. In the first Re4+ site, Re4+ is bonded to six N3- atoms to form ReN6 octahedra that share corners with four equivalent ReN6 octahedra, corners with two equivalent ReN4 tetrahedra, edges with four ReN6 octahedra, and edges with two equivalent ReN4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Re–N bond distances ranging from 2.12–2.18 Å. In the second Re4+ site, Re4+ is bonded to six N3- atoms to form ReN6 octahedra that share corners with eight ReN6 octahedra, corners with four equivalent ReN4 tetrahedra, edges with two equivalent ReN6 octahedra, and an edgeedge with one ReN4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Re–N bond distances ranging from 2.07–2.16 Å. In the third Re4+ site, Re4+ is bonded to four N3- atoms to form a mixture of edge and corner-sharing ReN4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Re–N bond distances ranging from 1.91–1.95 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Re4+ atoms. In the second N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Re4+ atoms. In the third N3- site, N3- is bonded in a 4-coordinate geometry to four Re4+ atoms.

Re₃N₄ 具有类黑锰矿（Hausmannite）结构，结晶于正交晶系（orthorhombic）的Pnma空间群。该结构为三维骨架结构。体系中存在三个不等价的Re⁴+配位位点。在第一个Re⁴+位点中，Re⁴+与六个N³-原子配位形成ReN₆八面体，该八面体与四个等价的ReN₆八面体共角、与两个等价的ReN₄四面体共角，同时与四个ReN₆八面体共边，且与两个等价的ReN₄四面体共边。共角八面体的倾斜角分布范围为43°~45°。Re–N键长的取值范围为2.12~2.18 Å。在第二个Re⁴+位点中，Re⁴+与六个N³-原子配位形成ReN₆八面体，该八面体与八个ReN₆八面体共角、与四个等价的ReN₄四面体共角，同时与两个等价的ReN₆八面体共边，且与一个ReN₄四面体共边。共角八面体的倾斜角分布范围为43°~45°。Re–N键长的取值范围为2.07~2.16 Å。在第三个Re⁴+位点中，Re⁴+与四个N³-原子配位，形成兼具共边与共角连接方式的ReN₄四面体。共角八面体的倾斜角分布范围为50°~63°。Re–N键长的取值范围为1.91~1.95 Å。体系中同时存在三个不等价的N³-配位位点。在第一个N³-位点中，N³-以矩形跷跷板状配位几何构型与四个Re⁴+原子相连。在第二个N³-位点中，N³-以畸变矩形跷跷板状配位几何构型与四个Re⁴+原子相连。在第三个N³-位点中，N³-以四配位几何构型与四个Re⁴+原子相连。