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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on C2Se3N2 by Materials Project

C2N2Se3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. C4+ is bonded in a distorted single-bond geometry to one N1- and one Se2- atom. The C–N bond length is 1.17 Å. The C–Se bond length is 1.85 Å. N1- is bonded in a single-bond geometry to one C4+ and three Se2- atoms. There are a spread of N–Se bond distances ranging from 3.20–3.42 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one C4+, two equivalent N1-, and one Se2- atom. The Se–Se bond length is 2.37 Å. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two equivalent N1- and two equivalent Se2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CSeN by Materials Project

SeCN crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted single-bond geometry to one N2- and one Se2- atom. The C–N bond length is 1.17 Å. The C–Se bond length is 1.85 Å. In the second C4+ site, C4+ is bonded in a single-bond geometry to one N2- and one Se2- atom. The C–N bond length is 1.17 Å. The C–Se bond length is 1.86 Å. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a distorted single-bond geometry to one C4+ and two Se2- atoms. There are one shorter (2.97 Å) and one longer (3.18 Å) N–Se bond lengths. In the second N2- site, N2- is bonded in a single-bond geometry to one C4+ and two Se2- atoms. There are one shorter (2.88 Å) and one longer (3.23 Å) N–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one C4+, two N2-, and one Se2- atom. The Se–Se bond length is 2.41 Å. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one C4+, two N2-, and one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on C2SeN2 by Materials Project

C2N2Se crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of four C2N2Se sheets oriented in the (0, 0, 1) direction. C4+ 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 1.88 Å. N3- is bonded in a distorted single-bond geometry to one C4+ and one Se2- atom. The N–Se bond length is 2.73 Å. Se2- is bonded in a rectangular see-saw-like geometry to two equivalent C4+ and two equivalent N3- atoms.

36 MATERIALS SCIENCE↗