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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NpSe3 by Materials Project

NpSe3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one NpSe3 sheet oriented in the (0, 0, 1) direction. Np6+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Np–Se bond distances ranging from 2.88–2.96 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Np6+ and one Se2- atom. The Se–Se bond length is 2.37 Å. In the second Se2- site, Se2- is bonded to four equivalent Np6+ atoms to form a mixture of distorted corner and edge-sharing SeNp4 trigonal pyramids. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Np6+ and one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs(NpSe3)2 by Materials Project

Cs(NpSe3)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Cs1+ is bonded to eight equivalent Se2- atoms to form face-sharing CsSe8 hexagonal bipyramids. All Cs–Se bond lengths are 3.77 Å. Np+5.50+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Np–Se bond distances ranging from 2.89–2.96 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four equivalent Np+5.50+ atoms to form a mixture of distorted corner and edge-sharing SeNp4 trigonal pyramids. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, two equivalent Np+5.50+, and two equivalent Se2- atoms. There are one shorter (2.68 Å) and one longer (2.81 Å) Se–Se bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NpSe3 by Materials Project

NpSe3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Np6+ is bonded to twelve Se2- atoms to form NpSe12 cuboctahedra that share corners with four equivalent NpSe12 cuboctahedra, edges with eight equivalent NpSe12 cuboctahedra, edges with sixteen equivalent SeNp4Se8 cuboctahedra, faces with four equivalent NpSe12 cuboctahedra, and faces with eight equivalent SeNp4Se8 cuboctahedra. There are four shorter (2.91 Å) and eight longer (3.21 Å) Np–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four equivalent Np6+ and eight Se2- atoms to form distorted SeNp4Se8 cuboctahedra that share corners with twelve equivalent SeNp4Se8 cuboctahedra, edges with eight equivalent NpSe12 cuboctahedra, edges with eight equivalent SeNp4Se8 cuboctahedra, faces with four equivalent NpSe12 cuboctahedra, and faces with ten equivalent SeNp4Se8 cuboctahedra. There are four shorter (2.91 Å) and four longer (3.21 Å) Se–Se bond lengths. In the second Se2- site, Se2- is bonded in a square co-planar geometry to four equivalent Np6+ and eight equivalent Se2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(NpSe3)2 by Materials Project

K(NpSe3)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to eight equivalent Se2- atoms. All K–Se bond lengths are 3.41 Å. Np+5.50+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Np–Se bond distances ranging from 2.89–2.95 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Np+5.50+ atoms. In the second Se2- site, Se2- is bonded to four equivalent Np+5.50+ atoms to form a mixture of distorted edge and corner-sharing SeNp4 trigonal pyramids.

36 MATERIALS SCIENCE↗