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DOE OSTI2020

Materials Data on NpTeAs by Materials Project

NpAsTe is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Np5+ is bonded in a 9-coordinate geometry to four equivalent As3- and five equivalent Te2- atoms. All Np–As bond lengths are 3.02 Å. There are four shorter (3.10 Å) and one longer (3.38 Å) Np–Te bond lengths. As3- is bonded in a 8-coordinate geometry to four equivalent Np5+ and four equivalent As3- atoms. All As–As bond lengths are 2.92 Å. Te2- is bonded in a 5-coordinate geometry to five equivalent Np5+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Np2Te2As by Materials Project

Np2AsTe2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Np2AsTe2 cluster. there are two inequivalent Np+3.50+ sites. In the first Np+3.50+ site, Np+3.50+ is bonded in a linear geometry to one As3- and one Te2- atom. The Np–As bond length is 2.67 Å. The Np–Te bond length is 2.81 Å. In the second Np+3.50+ site, Np+3.50+ is bonded in a linear geometry to one As3- and one Te2- atom. The Np–As bond length is 2.67 Å. The Np–Te bond length is 2.81 Å. As3- is bonded in a linear geometry to two Np+3.50+ atoms. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted single-bond geometry to one Np+3.50+ atom. In the second Te2- site, Te2- is bonded in a distorted single-bond geometry to one Np+3.50+ atom.

36 MATERIALS SCIENCE↗