Materials Data on TiAs2 by Materials Project

TiAs2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 7-coordinate geometry to seven As2- atoms. There are a spread of Ti–As bond distances ranging from 2.57–2.85 Å. In the second Ti4+ site, Ti4+ is bonded to seven As2- atoms to form a mixture of distorted edge and face-sharing TiAs7 pentagonal bipyramids. There are a spread of Ti–As bond distances ranging from 2.56–2.74 Å. There are four inequivalent As2- sites. In the first As2- site, As2- is bonded in a 5-coordinate geometry to five Ti4+ atoms. In the second As2- site, As2- is bonded in a 3-coordinate geometry to three equivalent Ti4+ atoms. In the third As2- site, As2- is bonded in a 2-coordinate geometry to two Ti4+ atoms. In the fourth As2- site, As2- is bonded in a distorted rectangular see-saw-like geometry to four Ti4+ atoms.二砷化钛(TiAs2)结晶于正交晶系(orthorhombic)，空间群为Pnnm。该结构为三维骨架结构，存在两个不等价的四价钛(Ti⁴+)位点。在第一个四价钛位点中，四价钛采取七配位构型，与七个二价砷(As²⁻)原子配位，Ti-As键的键长分布范围为2.57~2.85 Å。在第二个四价钛位点中，四价钛与七个二价砷原子配位，形成畸变的边共享与面共享混合型TiAs₇五角双锥配位多面体，其Ti-As键长分布范围为2.56~2.74 Å。体系中存在四个不等价的二价砷位点：在第一个二价砷位点中，砷离子采取五配位构型，与五个四价钛原子配位；在第二个二价砷位点中，砷离子采取三配位构型，与三个等价的四价钛原子配位；在第三个二价砷位点中，砷离子采取二配位构型，与两个四价钛原子配位；在第四个二价砷位点中，砷离子采取畸变的矩形跷跷板型构型，与四个四价钛原子配位。