Materials Data on TmC6(OF)9 by Materials Project

Tm(CO3)3(CF3)3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of twelve fluoroform molecules and two Tm(CO3)3 ribbons oriented in the (0, 0, 1) direction. In each Tm(CO3)3 ribbon, Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.10–2.73 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.26 Å. In the third C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tm3+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tm3+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tm3+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tm3+ and one O2- atom. The O–O bond length is 1.23 Å. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Tm3+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one O2- atom. The O–O bond length is 1.24 Å. In the eighth O2- site, O2- is bonded in a water-like geometry to one Tm3+ and one O2- atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Tm3+ and one C4+ atom.

Tm(CO₃)₃(CF₃)₃晶体属于单斜晶系P2₁/c空间群。该结构为一维结构，包含12个三氟甲烷（fluoroform）分子与两条沿(0, 0, 1)方向排布的Tm(CO₃)₃链带。在每条Tm(CO₃)₃链带中，铥(III)离子（Tm³⁺）以七配位几何与7个氧离子（O²⁻）成键，Tm–O键长分布范围为2.10~2.73 Å。存在3个不等价的碳(IV)离子（C⁴⁺）位点：在第一个C⁴⁺位点中，C⁴⁺以120°角形配位几何与2个O²⁻成键，存在一条较短的C–O键（1.22 Å）与一条较长的C–O键（1.30 Å）；在第二个C⁴⁺位点中，C⁴⁺以120°角形配位几何与2个O²⁻成键，两条C–O键长均为1.26 Å；在第三个C⁴⁺位点中，C⁴⁺以120°角形配位几何与2个O²⁻成键，存在一条较短的C–O键（1.26 Å）与一条较长的C–O键（1.27 Å）。存在9个不等价的氧离子（O²⁻）位点：在第一个O²⁻位点中，O²⁻以单键配位几何仅与1个C⁴⁺成键；在第二个O²⁻位点中，O²⁻以畸变120°角形配位几何与1个Tm³⁺和1个C⁴⁺成键；在第三个O²⁻位点中，O²⁻以畸变150°角形配位几何与1个Tm³⁺和1个C⁴⁺成键；在第四个O²⁻位点中，O²⁻以畸变150°角形配位几何与1个Tm³⁺和1个C⁴⁺成键；在第五个O²⁻位点中，O²⁻以畸变120°角形配位几何与1个Tm³⁺和1个O²⁻成键，O–O键长为1.23 Å；在第六个O²⁻位点中，O²⁻以二配位几何与1个Tm³⁺和1个C⁴⁺成键；在第七个O²⁻位点中，O²⁻以畸变单键配位几何与1个O²⁻成键，O–O键长为1.24 Å；在第八个O²⁻位点中，O²⁻以类水分子配位几何与1个Tm³⁺和1个O²⁻成键；在第九个O²⁻位点中，O²⁻以150°角形配位几何与1个Tm³⁺和1个C⁴⁺成键。