Materials Data on As4H6(CO)3 by Materials Project

As4H6(CO)3 is T-50 Boron-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four arsenicin a molecules. there are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded to two As3- and two H1+ atoms to form distorted corner-sharing CAs2H2 tetrahedra. Both C–As bond lengths are 1.99 Å. Both C–H bond lengths are 1.10 Å. In the second C4+ site, C4+ is bonded to two As3- and two H1+ atoms to form distorted corner-sharing CAs2H2 tetrahedra. Both C–As bond lengths are 1.99 Å. Both C–H bond lengths are 1.10 Å. In the third C4+ site, C4+ is bonded to two As3- and two H1+ atoms to form distorted corner-sharing CAs2H2 tetrahedra. Both C–As bond lengths are 1.99 Å. Both C–H bond lengths are 1.10 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded in a distorted trigonal non-coplanar geometry to two C4+ and one O2- atom. The As–O bond length is 1.85 Å. In the second As3- site, As3- is bonded in a distorted trigonal non-coplanar geometry to one C4+ and two O2- atoms. Both As–O bond lengths are 1.83 Å. In the third As3- site, As3- is bonded in a distorted trigonal non-coplanar geometry to one C4+ and two O2- atoms. Both As–O bond lengths are 1.83 Å. In the fourth As3- site, As3- is bonded in a distorted trigonal non-coplanar geometry to two C4+ and one O2- atom. The As–O bond length is 1.85 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two As3- atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two As3- atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two As3- atoms.

四砷六氢三羰基化合物（As₄H₆(CO)₃）具有类T-50硼结构，结晶于三斜晶系P-1空间群。该结构为零维结构，包含四个As₄H₆(CO)₃分子。体系中存在三个不等价的四价碳（C4+）位点：在第一个四价碳位点中，四价碳与两个三价砷（As3-）原子和两个一价氢（H1+）原子成键，形成畸变的共角CAs₂H₂四面体，两条C—As键长均为1.99 Å，两条C—H键长均为1.10 Å；第二个、第三个四价碳位点的配位环境与第一个完全一致。体系中存在四个不等价的三价砷（As3-）位点：在第一个三价砷位点中，三价砷以畸变三角非共面几何构型与两个四价碳原子和一个二价氧（O2-）原子成键，As—O键长为1.85 Å；第二个、第三个三价砷位点中，三价砷均以畸变三角非共面几何构型与一个四价碳原子和两个二价氧原子成键，两条As—O键长均为1.83 Å；第四个三价砷位点中，三价砷以畸变三角非共面几何构型与两个四价碳原子和一个二价氧原子成键，As—O键长为1.85 Å。体系中存在六个不等价的一价氢（H1+）位点，所有一价氢原子均以单键几何构型与一个四价碳原子成键。体系中存在三个不等价的二价氧（O2-）位点，所有二价氧原子均以120°键角的弯曲几何构型与两个三价砷原子成键。