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DOE OSTI2020

Materials Data on TeC4Se4(N4Cl)2 by Materials Project

C2Te(N2Se)2(CN2SeCl)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two CN2SeCl clusters and one C2Te(N2Se)2 ribbon oriented in the (1, 0, 0) direction. In each CN2SeCl cluster, C4+ is bonded in a trigonal planar geometry to two N+1.25- and one Cl1- atom. There is one shorter (1.34 Å) and one longer (1.36 Å) C–N bond length. The C–Cl bond length is 1.70 Å. There are two inequivalent N+1.25- sites. In the first N+1.25- site, N+1.25- is bonded in a 2-coordinate geometry to one C4+ and one Se2- atom. The N–Se bond length is 1.89 Å. In the second N+1.25- site, N+1.25- is bonded in a distorted L-shaped geometry to one C4+ and one Se2- atom. The N–Se bond length is 1.94 Å. Se2- is bonded in a 4-coordinate geometry to two N+1.25- atoms. Cl1- is bonded in a single-bond geometry to one C4+ atom. In the C2Te(N2Se)2 ribbon, C4+ is bonded in a linear geometry to two N+1.25- atoms. There is one shorter (1.20 Å) and one longer (1.28 Å) C–N bond length. There are two inequivalent N+1.25- sites. In the first N+1.25- site, N+1.25- is bonded in a 2-coordinate geometry to one C4+, one Te4+, and one Se2- atom. The N–Te bond length is 2.09 Å. The N–Se bond length is 2.67 Å. In the second N+1.25- site, N+1.25- is bonded in a single-bond geometry to one C4+ atom. Te4+ is bonded in a distorted linear geometry to two equivalent N+1.25- and two equivalent Se2- atoms. Both Te–Se bond lengths are 2.75 Å. Se2- is bonded in a 3-coordinate geometry to one N+1.25-, one Te4+, and one Se2- atom. The Se–Se bond length is 2.33 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on TeC4Se4(N4Cl)2 by Materials Project

C4TeSe4(N4Cl)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one C4TeSe4(N4Cl)2 ribbon oriented in the (1, 0, 0) direction. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N+1.25- and one Cl1- atom. There is one shorter (1.34 Å) and one longer (1.35 Å) C–N bond length. The C–Cl bond length is 1.70 Å. In the second C4+ site, C4+ is bonded in a linear geometry to two N+1.25- atoms. Both C–N bond lengths are 1.24 Å. There are four inequivalent N+1.25- sites. In the first N+1.25- site, N+1.25- is bonded in a distorted single-bond geometry to one C4+ and two Se2- atoms. There are one shorter (1.93 Å) and one longer (3.36 Å) N–Se bond lengths. In the second N+1.25- site, N+1.25- is bonded in a distorted L-shaped geometry to one C4+ and one Se2- atom. The N–Se bond length is 1.93 Å. In the third N+1.25- site, N+1.25- is bonded in a distorted single-bond geometry to one C4+ and one Se2- atom. The N–Se bond length is 2.88 Å. In the fourth N+1.25- site, N+1.25- is bonded in a single-bond geometry to one C4+ atom. Te4+ is bonded to six Se2- atoms to form distorted edge-sharing TeSe6 octahedra. There are a spread of Te–Se bond distances ranging from 2.84–3.00 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two N+1.25- and one Te4+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two N+1.25-, two equivalent Te4+, and one Se2- atom. The Se–Se bond length is 2.31 Å. Cl1- is bonded in a single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗