DOE OSTI2020
Cs2MnTe2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to one Cs1+, two Mn2+, and one Te2- atom. The Cs–Cs bond length is 3.28 Å. Both Cs–Mn bond lengths are 2.92 Å. The Cs–Te bond length is 3.40 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to one Cs1+ and three Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.28–4.22 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to one Cs1+ and three Te2- atoms. The Cs–Cs bond length is 3.33 Å. There are one shorter (3.29 Å) and two longer (4.20 Å) Cs–Te bond lengths. In the fourth Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to one Cs1+, two Mn2+, and one Te2- atom. Both Cs–Mn bond lengths are 2.89 Å. The Cs–Te bond length is 3.45 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a rectangular see-saw-like geometry to two Cs1+ and two Te2- atoms. There are one shorter (2.37 Å) and one longer (2.38 Å) Mn–Te bond lengths. In the second Mn2+ site, Mn2+ is bonded in a rectangular see-saw-like geometry to two Cs1+ and two Te2- atoms. There are one shorter (2.37 Å) and one longer (2.38 Å) Mn–Te bond lengths. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Cs1+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to one Cs1+ and two Mn2+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to one Cs1+ and two Mn2+ atoms. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Cs1+ atoms.