Materials Data on BiH25C8(SO2)6 by Materials Project

(CH3)6C2BiH6S5O8HSO4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of twelve methane molecules; one sulfate, hydrogen, compd. with sulfuric acid (1:1) molecule; and one C2BiH6S5O8 cluster. In the C2BiH6S5O8 cluster, there are two inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.79 Å. In the second C1+ site, C1+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.79 Å. Bi3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.36–3.02 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.55 Å. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two C1+ and one O2- atom. The S–O bond length is 1.53 Å. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.55 Å. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.55 Å. In the fifth S2- site, S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Bi3+ and one S2- atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one S2- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one S2- atom.

(CH3)6C2BiH6S5O8HSO4结晶于三斜晶系P-1空间群。该结构为零维，由12个甲烷分子、1个硫酸氢盐与硫酸的1:1化合物分子以及1个C2BiH6S5O8簇组成。在C2BiH6S5O8簇中，存在两个不等价的C¹⁺位点。第一个C¹⁺位点中，C¹⁺以三角非共面几何构型与三个H¹⁺和一个S²⁻原子成键，其中包含1个较短的（1.09 Å）和2个较长的（1.10 Å）C–H键，C–S键长为1.79 Å。第二个C¹⁺位点中，C¹⁺以三角非共面几何构型与三个H¹⁺和一个S²⁻原子成键，所有C–H键长均为1.10 Å，C–S键长为1.79 Å。Bi³⁺以六配位几何构型与八个O²⁻原子成键，Bi–O键长分布在2.36至3.02 Å之间。存在六个不等价的H¹⁺位点：第一个H¹⁺位点中，H¹⁺以单键几何构型与一个C¹⁺原子成键；第二个H¹⁺位点中，H¹⁺以单键几何构型与一个C¹⁺原子成键；第三个H¹⁺位点中，H¹⁺以单键几何构型与一个C¹⁺原子成键；第四个H¹⁺位点中，H¹⁺以单键几何构型与一个C¹⁺原子成键；第五个H¹⁺位点中，H¹⁺以单键几何构型与一个C¹⁺原子成键；第六个H¹⁺位点中，H¹⁺以单键几何构型与一个C¹⁺原子成键。存在五个不等价的S²⁻位点：第一个S²⁻位点中，S²⁻以扭曲单键几何构型与一个O²⁻原子成键，S–O键长为1.55 Å；第二个S²⁻位点中，S²⁻以扭曲三角非共面几何构型与两个C¹⁺和一个O²⁻原子成键，S–O键长为1.53 Å；第三个S²⁻位点中，S²⁻以扭曲单键几何构型与一个O²⁻原子成键，S–O键长为1.55 Å；第四个S²⁻位点中，S²⁻以扭曲单键几何构型与一个O²⁻原子成键，S–O键长为1.55 Å；第五个S²⁻位点中，S²⁻以四面体几何构型与四个O²⁻原子成键，S–O键长分布在1.46至1.53 Å之间。存在八个不等价的O²⁻位点：第一个O²⁻位点中，O²⁻以扭曲的120度弯曲几何构型与一个Bi³⁺和一个S²⁻原子成键；第二个O²⁻位点中，O²⁻以扭曲单键几何构型与一个Bi³⁺和一个S²⁻原子成键；第三个O²⁻位点中，O²⁻以扭曲的120度弯曲几何构型与一个Bi³⁺和一个S²⁻原子成键；第四个O²⁻位点中，O²⁻以扭曲的120度弯曲几何构型与一个Bi³⁺和一个S²⁻原子成键；第五个O²⁻位点中，O²⁻以单键几何构型与一个Bi³⁺和一个S²⁻原子成键；第六个O²⁻位点中，O²⁻以扭曲单键几何构型与两个等价的Bi³⁺和一个S²⁻原子成键；第七个O²⁻位点中，O²⁻以单键几何构型与一个S²⁻原子成键；第八个O²⁻位点中，O²⁻以扭曲的120度弯曲几何构型与一个Bi³⁺和一个S²⁻原子成键。