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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Nd5AgSe8 by Materials Project

Nd5AgSe8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to eight Se2- atoms to form distorted NdSe8 hexagonal bipyramids that share corners with two equivalent AgSe8 hexagonal bipyramids, corners with four equivalent NdSe8 hexagonal bipyramids, edges with four equivalent NdSe8 hexagonal bipyramids, faces with two equivalent AgSe8 hexagonal bipyramids, and faces with four equivalent NdSe8 hexagonal bipyramids. There are a spread of Nd–Se bond distances ranging from 2.97–3.26 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (2.98 Å) and four longer (3.18 Å) Nd–Se bond lengths. Ag1+ is bonded to eight Se2- atoms to form distorted AgSe8 hexagonal bipyramids that share corners with eight equivalent NdSe8 hexagonal bipyramids and faces with eight equivalent NdSe8 hexagonal bipyramids. There are four shorter (2.95 Å) and four longer (3.31 Å) Ag–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to five Nd3+ and one Ag1+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to five Nd3+ and one Ag1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd4Ag2Se7 by Materials Project

Nd4Ag2Se7 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.97–3.55 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.94–3.56 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.98–3.45 Å. In the fourth Nd3+ site, Nd3+ is bonded to six Se2- atoms to form distorted NdSe6 pentagonal pyramids that share corners with two equivalent NdSe6 pentagonal pyramids, corners with four AgSe6 pentagonal pyramids, edges with two equivalent AgSe6 pentagonal pyramids, and faces with two equivalent AgSe6 pentagonal pyramids. There are a spread of Nd–Se bond distances ranging from 2.84–3.16 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six Se2- atoms to form distorted AgSe6 pentagonal pyramids that share corners with two equivalent NdSe6 pentagonal pyramids, corners with four equivalent AgSe6 pentagonal pyramids, an edgeedge with one AgSe6 pentagonal pyramid, and edges with two equivalent NdSe6 pentagonal pyramids. There are a spread of Ag–Se bond distances ranging from 2.72–3.23 Å. In the second Ag1+ site, Ag1+ is bonded to six Se2- atoms to form distorted AgSe6 pentagonal pyramids that share corners with two equivalent NdSe6 pentagonal pyramids, corners with four equivalent AgSe6 pentagonal pyramids, edges with three AgSe6 pentagonal pyramids, and faces with two equivalent NdSe6 pentagonal pyramids. There are a spread of Ag–Se bond distances ranging from 2.76–3.33 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to six Nd3+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to five Nd3+ and one Ag1+ atom. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to four Nd3+ and two Ag1+ atoms. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to five Nd3+ and one Ag1+ atom. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Nd3+ and three Ag1+ atoms. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Nd3+ and three Ag1+ atoms. In the seventh Se2- site, Se2- is bonded in a 6-coordinate geometry to four Nd3+ and two Ag1+ atoms.

36 MATERIALS SCIENCE↗