Materials Data on Cr2C13SN3(O2F)5 by Materials Project

Cr2C13N3S(O2F)5 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Cr2C13N3S(O2F)5 clusters. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded in an octahedral geometry to six C+2.31+ atoms. There are a spread of Cr–C bond distances ranging from 1.90–1.93 Å. In the second Cr3+ site, Cr3+ is bonded in an octahedral geometry to six C+2.31+ atoms. There are a spread of Cr–C bond distances ranging from 1.90–1.93 Å. There are thirteen inequivalent C+2.31+ sites. In the first C+2.31+ site, C+2.31+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.31+ site, C+2.31+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.31+ site, C+2.31+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.31+ site, C+2.31+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.15 Å. In the fifth C+2.31+ site, C+2.31+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+2.31+ site, C+2.31+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+2.31+ site, C+2.31+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+2.31+ site, C+2.31+ is bonded in a linear geometry to one Cr3+ and one N3- atom. The C–N bond length is 1.19 Å. In the ninth C+2.31+ site, C+2.31+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the tenth C+2.31+ site, C+2.31+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.30 Å) and two longer (1.36 Å) C–N bond length. In the eleventh C+2.31+ site, C+2.31+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the twelfth C+2.31+ site, C+2.31+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the thirteenth C+2.31+ site, C+2.31+ is bonded in a linear geometry to one Cr3+ and one N3- atom. The C–N bond length is 1.20 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two C+2.31+ atoms. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one C+2.31+ and one S2- atom. The N–S bond length is 1.69 Å. In the third N3- site, N3- is bonded in a linear geometry to two C+2.31+ atoms. S2- is bonded in an octahedral geometry to one N3- and five F1- atoms. There are a spread of S–F bond distances ranging from 1.61–1.64 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.31+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.31+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.31+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.31+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+2.31+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+2.31+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+2.31+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+2.31+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+2.31+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+2.31+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one S2- atom.