Materials Data on C7SeNF5 by Materials Project

Abstract

C4NSeF2(CF)3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of twenty-four fluoromethane molecules and six C4NSeF2 ribbons oriented in the (0, 1, 0) direction. In two of the C4NSeF2 ribbons, there are four inequivalent C+1.43+ sites. In the first C+1.43+ site, C+1.43+ is bonded in a 3-coordinate geometry to two C+1.43+ and one Se2- atom. Both C–C bond lengths are 1.40 Å. The C–Se bond length is 1.93 Å. In the second C+1.43+ site, C+1.43+ is bonded in a distorted single-bond geometry to one N3- and one Se2- atom. The C–N bond length is 1.17 Å. The C–Se bond length is 1.86 Å. In the third C+1.43+ site, C+1.43+ is bonded in a single-bond geometry to one C+1.43+ and one F1- atom. The C–F bond length is 1.35 Å. In the fourth C+1.43+ site, C+1.43+ is bonded in a single-bond geometry to one C+1.43+ and one F1- atom. The C–F bond length is 1.35 Å. N3- is bonded in a single-bond geometry to one C+1.43+ and two equivalent Se2- atoms. There are one shorter (2.93 Å) and one longer (3.47 Å) N–Se bond lengths. Se2- is bonded in a 3-coordinate geometry to two C+1.43+, two equivalent N3-, and two F1- atoms. There are one shorter (3.11 Å) and one longer (3.12 Å) Se–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C+1.43+ and one Se2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C+1.43+ and one Se2- atom. In four of the C4NSeF2 ribbons, there are four inequivalent C+1.43+ sites. In the first C+1.43+ site, C+1.43+ is bonded in a single-bond geometry to one C+1.43+ and one F1- atom. The C–C bond length is 1.40 Å. The C–F bond length is 1.35 Å. In the second C+1.43+ site, C+1.43+ is bonded in a 3-coordinate geometry to two C+1.43+ and one Se2- atom. The C–C bond length is 1.40 Å. The C–Se bond length is 1.93 Å. In the third C+1.43+ site, C+1.43+ is bonded in a distorted single-bond geometry to one N3- and one Se2- atom. The C–N bond length is 1.17 Å. The C–Se bond length is 1.86 Å. In the fourth C+1.43+ site, C+1.43+ is bonded in a single-bond geometry to one C+1.43+ and one F1- atom. The C–F bond length is 1.35 Å. N3- is bonded in a single-bond geometry to one C+1.43+ and one Se2- atom. The N–Se bond length is 2.94 Å. Se2- is bonded in a 3-coordinate geometry to two C+1.43+ and one N3- atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C+1.43+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C+1.43+ atom.