Materials Data on TeAs(SeF3)2 by Materials Project

AsTe2Se4F9AsF3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of four trifluoroarsine molecules and two AsTe2Se4F9 sheets oriented in the (0, 0, 1) direction. In each AsTe2Se4F9 sheet, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.74–1.83 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 2-coordinate geometry to one Se+1.50- and two F1- atoms. The Te–Se bond length is 2.65 Å. There are one shorter (1.97 Å) and one longer (2.54 Å) Te–F bond lengths. In the second Te4+ site, Te4+ is bonded in a distorted single-bond geometry to one Se+1.50- and one F1- atom. The Te–Se bond length is 2.76 Å. The Te–F bond length is 2.07 Å. There are four inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 1-coordinate geometry to one Se+1.50- and one F1- atom. The Se–Se bond length is 2.41 Å. The Se–F bond length is 2.87 Å. In the second Se+1.50- site, Se+1.50- is bonded in a 5-coordinate geometry to one Te4+, two Se+1.50-, and two F1- atoms. The Se–Se bond length is 2.45 Å. There are one shorter (2.89 Å) and one longer (3.21 Å) Se–F bond lengths. In the third Se+1.50- site, Se+1.50- is bonded in a 2-coordinate geometry to one Te4+ and one F1- atom. The Se–F bond length is 3.12 Å. In the fourth Se+1.50- site, Se+1.50- is bonded in a 2-coordinate geometry to one Se+1.50- and two F1- atoms. There are one shorter (1.80 Å) and one longer (2.47 Å) Se–F bond lengths. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Se+1.50- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ and one Se+1.50- atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one As5+ and one Se+1.50- atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to one As5+, one Te4+, and one Se+1.50- atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to two Se+1.50- atoms. In the ninth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.

AsTe₂Se₄F₉·AsF₃晶体属于正交晶系（orthorhombic）P2₁2₁2₁空间群。该结构为二维构型，包含4个三氟砷（trifluoroarsine）分子与2个沿(0, 0, 1)晶向取向的AsTe₂Se₄F₉片层。在每个AsTe₂Se₄F₉片层中，五价砷离子（As⁵⁺）以八面体配位几何（octahedral geometry）与6个氟离子（F¹⁻）成键，As-F键长分布范围为1.74~1.83 Å。存在2种不等价的四价碲（Te⁴⁺）配位位点：在第一种Te⁴⁺位点中，Te⁴⁺以双配位几何（2-coordinate geometry）与1个Se⁺¹·⁵⁻和2个F¹⁻成键，Te-Se键长为2.65 Å，Te-F键长分别为1.97 Å（较短）与2.54 Å（较长）；在第二种Te⁴⁺位点中，Te⁴⁺以畸变单键配位几何（distorted single-bond geometry）与1个Se⁺¹·⁵⁻和1个F¹⁻成键，Te-Se键长为2.76 Å，Te-F键长为2.07 Å。存在4种不等价的Se⁺¹·⁵⁻配位位点：在第一种Se⁺¹·⁵⁻位点中，Se⁺¹·⁵⁻以单配位几何（1-coordinate geometry）与1个Se⁺¹·⁵⁻和1个F¹⁻成键，Se-Se键长为2.41 Å，Se-F键长为2.87 Å；在第二种Se⁺¹·⁵⁻位点中，Se⁺¹·⁵⁻以五配位几何（5-coordinate geometry）与1个Te⁴⁺、2个Se⁺¹·⁵⁻和2个F¹⁻成键，Se-Se键长为2.45 Å，Se-F键长分别为2.89 Å（较短）与3.21 Å（较长）；在第三种Se⁺¹·⁵⁻位点中，Se⁺¹·⁵⁻以双配位几何（2-coordinate geometry）与1个Te⁴⁺和1个F¹⁻成键，Se-F键长为3.12 Å；在第四种Se⁺¹·⁵⁻位点中，Se⁺¹·⁵⁻以双配位几何（2-coordinate geometry）与1个Se⁺¹·⁵⁻和2个F¹⁻成键，Se-F键长分别为1.80 Å（较短）与2.47 Å（较长）。存在9种不等价的F¹⁻配位位点：在第一种F¹⁻位点中，F¹⁻以单键配位几何与1个Te⁴⁺成键；在第二种F¹⁻位点中，F¹⁻以单键配位几何分别与1个As⁵⁺和1个Se⁺¹·⁵⁻成键；在第三种F¹⁻位点中，F¹⁻以单键配位几何与1个As⁵⁺成键；在第四种F¹⁻位点中，F¹⁻以单键配位几何与1个Te⁴⁺成键；在第五种F¹⁻位点中，F¹⁻以畸变单键配位几何（distorted single-bond geometry）分别与1个As⁵⁺和1个Se⁺¹·⁵⁻成键；在第六种F¹⁻位点中，F¹⁻以150°畸变弯曲配位几何（distorted bent 150 degrees geometry）分别与1个As⁵⁺和1个Se⁺¹·⁵⁻成键；在第七种F¹⁻位点中，F¹⁻以单配位几何（1-coordinate geometry）分别与1个As⁵⁺、1个Te⁴⁺和1个Se⁺¹·⁵⁻成键；在第八种F¹⁻位点中，F¹⁻以单键配位几何与2个Se⁺¹·⁵⁻成键；在第九种F¹⁻位点中，F¹⁻以单键配位几何与1个As⁵⁺成键。