Materials Data on Li2Th(AsO4)2 by Materials Project

Li2Th(AsO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.07 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.19 Å. Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Th–O bond distances ranging from 2.37–2.67 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. In the second As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.68–1.75 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one As5+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Th4+ and one As5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two equivalent Th4+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Th4+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Th4+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one As5+ atom.

Li₂Th(AsO₄)₂结晶于单斜晶系P2₁/c空间群，其晶体结构为三维网状。体系中存在两个不等价的+1价锂离子（Li⁺）位点：在第一个Li⁺位点处，Li⁺以畸变跷跷板型配位几何与四个氧离子（O²⁻）成键，Li-O键的键长分布范围为1.91~2.07埃（Å）；在第二个Li⁺位点处，Li⁺以矩形跷跷板型配位几何与四个O²⁻成键，该位点的Li-O键键长分布范围为1.97~2.19埃。四价钍离子（Th⁴⁺）以九配位几何与九个O²⁻成键，Th-O键的键长分布范围为2.37~2.67埃。体系中存在两个不等价的+5价砷离子（As⁵⁺）位点：在第一个As⁵⁺位点处，As⁵⁺以四面体配位几何与四个O²⁻成键，As-O键的键长分布范围为1.70~1.75埃；在第二个As⁵⁺位点处，As⁵⁺以四面体配位几何与四个O²⁻成键，该位点的As-O键键长分布范围为1.68~1.75埃。体系中存在八个不等价的O²⁻位点：在第一个O²⁻位点处，O²⁻以平面三角形配位几何与两个等价的Li⁺以及一个As⁵⁺成键；在第二个O²⁻位点处，O²⁻以类水配位几何与一个Th⁴⁺以及一个As⁵⁺成键；在第三个O²⁻位点处，O²⁻以二配位几何与一个Li⁺、两个等价的Th⁴⁺以及一个As⁵⁺成键；在第四个O²⁻位点处，O²⁻以三配位几何与一个Li⁺、一个Th⁴⁺以及一个As⁵⁺成键；在第五个O²⁻位点处，O²⁻以畸变矩形跷跷板型配位几何与三个Li⁺以及一个As⁵⁺成键；在第六个O²⁻位点处，O²⁻以单配位几何与两个等价的Th⁴⁺以及一个As⁵⁺成键；在第七个O²⁻位点处，O²⁻以畸变平面三角形配位几何与一个Li⁺、一个Th⁴⁺以及一个As⁵⁺成键；在第八个O²⁻位点处，O²⁻以单配位几何与两个等价的Th⁴⁺以及一个As⁵⁺成键。