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Title: Materials Data on Cs2Np2PO4F7 by Materials Project

Abstract

Cs2Np2PO4F7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to two O2- and six F1- atoms. There are one shorter (3.05 Å) and one longer (3.20 Å) Cs–O bond lengths. There are a spread of Cs–F bond distances ranging from 2.87–3.39 Å. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two O2- and six F1- atoms. There are one shorter (3.10 Å) and one longer (3.12 Å) Cs–O bond lengths. There are a spread of Cs–F bond distances ranging from 2.88–3.50 Å. There are two inequivalent Np4+ sites. In the first Np4+ site, Np4+ is bonded in a 9-coordinate geometry to two O2- and seven F1- atoms. There are one shorter (2.28 Å) and one longer (2.33 Å) Np–O bond lengths. There are a spread of Np–F bond distances ranging from 2.25–2.49 Å. In the second Np4+ site, Np4+ is bonded in a 8-coordinate geometry to two O2- and six F1- atoms. There are one shorter (2.31 Å) and one longer (2.33 Å) Np–O bond lengths. There are a spread of Np–F bond distancesmore » ranging from 2.17–2.42 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Np4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Np4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Np4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Np4+, and one P5+ atom. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Np4+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Np4+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two Cs1+ and two equivalent Np4+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and two Np4+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two Cs1+ and two equivalent Np4+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to two Cs1+ and one Np4+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to two Cs1+ and two equivalent Np4+ atoms.« less

Publication Date:
Other Number(s):
mp-572986
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; Cs2Np2PO4F7; Cs-F-Np-O-P
OSTI Identifier:
1276451
DOI:
10.17188/1276451

Citation Formats

The Materials Project. Materials Data on Cs2Np2PO4F7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276451.
The Materials Project. Materials Data on Cs2Np2PO4F7 by Materials Project. United States. doi:10.17188/1276451.
The Materials Project. 2020. "Materials Data on Cs2Np2PO4F7 by Materials Project". United States. doi:10.17188/1276451. https://www.osti.gov/servlets/purl/1276451. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1276451,
title = {Materials Data on Cs2Np2PO4F7 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2Np2PO4F7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to two O2- and six F1- atoms. There are one shorter (3.05 Å) and one longer (3.20 Å) Cs–O bond lengths. There are a spread of Cs–F bond distances ranging from 2.87–3.39 Å. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two O2- and six F1- atoms. There are one shorter (3.10 Å) and one longer (3.12 Å) Cs–O bond lengths. There are a spread of Cs–F bond distances ranging from 2.88–3.50 Å. There are two inequivalent Np4+ sites. In the first Np4+ site, Np4+ is bonded in a 9-coordinate geometry to two O2- and seven F1- atoms. There are one shorter (2.28 Å) and one longer (2.33 Å) Np–O bond lengths. There are a spread of Np–F bond distances ranging from 2.25–2.49 Å. In the second Np4+ site, Np4+ is bonded in a 8-coordinate geometry to two O2- and six F1- atoms. There are one shorter (2.31 Å) and one longer (2.33 Å) Np–O bond lengths. There are a spread of Np–F bond distances ranging from 2.17–2.42 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Np4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Np4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Np4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Np4+, and one P5+ atom. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Np4+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Np4+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two Cs1+ and two equivalent Np4+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and two Np4+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two Cs1+ and two equivalent Np4+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to two Cs1+ and one Np4+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to two Cs1+ and two equivalent Np4+ atoms.},
doi = {10.17188/1276451},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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