Materials Data on TiVS2 by Materials Project

TiVS2 is beta Sn-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Ti2+ is bonded to six S2- atoms to form distorted TiS6 octahedra that share corners with four equivalent TiS6 octahedra, corners with eight equivalent VS6 octahedra, edges with two equivalent TiS6 octahedra, edges with four equivalent VS6 octahedra, and faces with two equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of Ti–S bond distances ranging from 2.37–2.63 Å. V2+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with four equivalent VS6 octahedra, corners with eight equivalent TiS6 octahedra, edges with two equivalent VS6 octahedra, edges with four equivalent TiS6 octahedra, and faces with two equivalent VS6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of V–S bond distances ranging from 2.36–2.53 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ti2+ and four equivalent V2+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent Ti2+ and two equivalent V2+ atoms.

TiVS₂为β相锡衍生结构，结晶于正交晶系Pmc2₁空间群，其晶体结构为三维骨架。Ti²+与六个S²-配位，形成畸变的TiS₆八面体；该八面体与四个等价的TiS₆八面体、八个等价的VS₆八面体以顶角相连，与两个等价的TiS₆八面体、四个等价的VS₆八面体以棱相连，还与两个等价的TiS₆八面体以面相连。顶角共享的八面体倾斜角范围为41°~57°。Ti—S键的键长分布区间为2.37~2.63 埃。V²+与六个S²-配位，形成畸变的VS₆八面体；该八面体与四个等价的VS₆八面体、八个等价的TiS₆八面体以顶角相连，与两个等价的VS₆八面体、四个等价的TiS₆八面体以棱相连，还与两个等价的VS₆八面体以面相连。顶角共享的八面体倾斜角范围为41°~57°。V—S键的键长分布区间为2.36~2.53 埃。体系中存在两个不等价的S²-配位位点：在第一个S²-位点中，S²-以六配位几何构型与两个等价的Ti²+及四个等价的V²+相连；在第二个S²-位点中，S²-以六配位几何构型与四个等价的Ti²+及两个等价的V²+相连。