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Title: Materials Data on Np3Se5 by Materials Project

Abstract

Np3Se5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Np+3.33+ sites. In the first Np+3.33+ site, Np+3.33+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Np–Se bond distances ranging from 2.91–3.12 Å. In the second Np+3.33+ site, Np+3.33+ is bonded to seven Se2- atoms to form distorted edge-sharing NpSe7 pentagonal bipyramids. There are a spread of Np–Se bond distances ranging from 2.79–2.96 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Np+3.33+ atoms to form distorted SeNp4 trigonal pyramids that share corners with six SeNp5 square pyramids, corners with two equivalent SeNp5 trigonal bipyramids, corners with six equivalent SeNp4 trigonal pyramids, edges with three SeNp5 square pyramids, edges with two equivalent SeNp5 trigonal bipyramids, and an edgeedge with one SeNp4 trigonal pyramid. In the second Se2- site, Se2- is bonded to five Np+3.33+ atoms to form SeNp5 square pyramids that share corners with four equivalent SeNp5 square pyramids, corners with five equivalent SeNp5 trigonal bipyramids, corners with eight equivalent SeNp4 trigonal pyramids, edges with three SeNp5 square pyramids, edges with two equivalent SeNp5 trigonal bipyramids, edges with twomore » equivalent SeNp4 trigonal pyramids, and a faceface with one SeNp5 square pyramid. In the third Se2- site, Se2- is bonded to five Np+3.33+ atoms to form distorted SeNp5 trigonal bipyramids that share corners with six SeNp5 square pyramids, corners with four equivalent SeNp5 trigonal bipyramids, corners with four equivalent SeNp4 trigonal pyramids, edges with six SeNp5 square pyramids, and edges with four equivalent SeNp4 trigonal pyramids. In the fourth Se2- site, Se2- is bonded to five Np+3.33+ atoms to form distorted SeNp5 square pyramids that share corners with eight SeNp5 square pyramids, a cornercorner with one SeNp5 trigonal bipyramid, corners with four equivalent SeNp4 trigonal pyramids, an edgeedge with one SeNp5 square pyramid, edges with four equivalent SeNp5 trigonal bipyramids, edges with four equivalent SeNp4 trigonal pyramids, and a faceface with one SeNp5 square pyramid.« less

Publication Date:
Other Number(s):
mp-1197019
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Np3Se5; Np-Se
OSTI Identifier:
1680588
DOI:
https://doi.org/10.17188/1680588

Citation Formats

The Materials Project. Materials Data on Np3Se5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1680588.
The Materials Project. Materials Data on Np3Se5 by Materials Project. United States. doi:https://doi.org/10.17188/1680588
The Materials Project. 2020. "Materials Data on Np3Se5 by Materials Project". United States. doi:https://doi.org/10.17188/1680588. https://www.osti.gov/servlets/purl/1680588. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1680588,
title = {Materials Data on Np3Se5 by Materials Project},
author = {The Materials Project},
abstractNote = {Np3Se5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Np+3.33+ sites. In the first Np+3.33+ site, Np+3.33+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Np–Se bond distances ranging from 2.91–3.12 Å. In the second Np+3.33+ site, Np+3.33+ is bonded to seven Se2- atoms to form distorted edge-sharing NpSe7 pentagonal bipyramids. There are a spread of Np–Se bond distances ranging from 2.79–2.96 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Np+3.33+ atoms to form distorted SeNp4 trigonal pyramids that share corners with six SeNp5 square pyramids, corners with two equivalent SeNp5 trigonal bipyramids, corners with six equivalent SeNp4 trigonal pyramids, edges with three SeNp5 square pyramids, edges with two equivalent SeNp5 trigonal bipyramids, and an edgeedge with one SeNp4 trigonal pyramid. In the second Se2- site, Se2- is bonded to five Np+3.33+ atoms to form SeNp5 square pyramids that share corners with four equivalent SeNp5 square pyramids, corners with five equivalent SeNp5 trigonal bipyramids, corners with eight equivalent SeNp4 trigonal pyramids, edges with three SeNp5 square pyramids, edges with two equivalent SeNp5 trigonal bipyramids, edges with two equivalent SeNp4 trigonal pyramids, and a faceface with one SeNp5 square pyramid. In the third Se2- site, Se2- is bonded to five Np+3.33+ atoms to form distorted SeNp5 trigonal bipyramids that share corners with six SeNp5 square pyramids, corners with four equivalent SeNp5 trigonal bipyramids, corners with four equivalent SeNp4 trigonal pyramids, edges with six SeNp5 square pyramids, and edges with four equivalent SeNp4 trigonal pyramids. In the fourth Se2- site, Se2- is bonded to five Np+3.33+ atoms to form distorted SeNp5 square pyramids that share corners with eight SeNp5 square pyramids, a cornercorner with one SeNp5 trigonal bipyramid, corners with four equivalent SeNp4 trigonal pyramids, an edgeedge with one SeNp5 square pyramid, edges with four equivalent SeNp5 trigonal bipyramids, edges with four equivalent SeNp4 trigonal pyramids, and a faceface with one SeNp5 square pyramid.},
doi = {10.17188/1680588},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}