Materials Data on KTbH2C2SO9 by Materials Project

KTbC2H2SO9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.17 Å. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.32–2.48 Å. There are two 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 (1.26 Å) and one longer (1.28 Å) C–O bond length. In the second 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 (1.28 Å) C–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Tb3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Tb3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Tb3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and one S4+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Tb3+, and two H1+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Tb3+, and one S4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and one S4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Tb3+, and one C4+ atom.

KTbC₂H₂SO₉晶体属于单斜晶系P2₁/c空间群，其结构为三维骨架结构。K⁺采取九配位几何构型，与九个O²⁻离子成键，K—O键的键长分布范围为2.78~3.17 Å。Tb³⁺采取八配位几何构型，与八个O²⁻离子成键，Tb—O键的键长分布范围为2.32~2.48 Å。体系中存在两个不等价的C⁴⁺配位位点：在第一个C⁴⁺位点中，C⁴⁺以120°弯曲构型与两个O²⁻离子成键，C—O键长分别为1.26 Å（较短）与1.28 Å（较长）；在第二个C⁴⁺位点中，C⁴⁺同样以120°弯曲构型与两个O²⁻离子成键，C—O键长亦分别为1.26 Å（较短）与1.28 Å（较长）。体系中存在两个不等价的H⁺配位位点：在第一个H⁺位点中，H⁺以单键配位几何构型与一个O²⁻离子成键，H—O键长为0.99 Å；在第二个H⁺位点中，H⁺同样以单键配位几何构型与一个O²⁻离子成键，H—O键长为0.99 Å。S⁴⁺采取四面体几何构型，与四个O²⁻离子成键，S—O键的键长分布范围为1.47~1.50 Å。体系中存在九个不等价的O²⁻配位位点：1. 第一个O²⁻位点：O²⁻以畸变单键配位几何构型，分别与一个K⁺、一个Tb³⁺及一个C⁴⁺成键；2. 第二个O²⁻位点：O²⁻以畸变单键配位几何构型，分别与一个K⁺、一个Tb³⁺及一个C⁴⁺成键；3. 第三个O²⁻位点：O²⁻以畸变单键配位几何构型，分别与两个等价的K⁺、一个Tb³⁺及一个C⁴⁺成键；4. 第四个O²⁻位点：O²⁻以畸变150°弯曲配位几何构型，分别与一个Tb³⁺及一个S⁴⁺成键；5. 第五个O²⁻位点：O²⁻以类水畸变配位构型，分别与一个K⁺、一个Tb³⁺及两个H⁺成键；6. 第六个O²⁻位点：O²⁻以单配位几何构型，分别与一个K⁺、一个Tb³⁺及一个S⁴⁺成键；7. 第七个O²⁻位点：O²⁻以畸变150°弯曲配位几何构型，分别与一个Tb³⁺及一个S⁴⁺成键；8. 第八个O²⁻位点：O²⁻以畸变单键配位几何构型，分别与一个K⁺及一个S⁴⁺成键；9. 第九个O²⁻位点：O²⁻以畸变单键配位几何构型，分别与两个等价的K⁺、一个Tb³⁺及一个C⁴⁺成键。