Title: Materials Data on NaNp3FeF15 by Materials Project

Abstract

NaNp3FeF15 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve F1- atoms to form NaF12 cuboctahedra that share faces with two equivalent FeF6 octahedra. There are a spread of Na–F bond distances ranging from 2.63–2.69 Å. In the second Na1+ site, Na1+ is bonded in a distorted octahedral geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.34–2.41 Å. There are six inequivalent Np+3.67+ sites. In the first Np+3.67+ site, Np+3.67+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Np–F bond distances ranging from 2.20–2.53 Å. In the second Np+3.67+ site, Np+3.67+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Np–F bond distances ranging from 2.21–2.53 Å. In the third Np+3.67+ site, Np+3.67+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Np–F bond distances ranging from 2.20–2.52 Å. In the fourth Np+3.67+ site, Np+3.67+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Np–F bond distances ranging from 2.21–2.54more » Å. In the fifth Np+3.67+ site, Np+3.67+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Np–F bond distances ranging from 2.21–2.53 Å. In the sixth Np+3.67+ site, Np+3.67+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Np–F bond distances ranging from 2.20–2.56 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share faces with two equivalent NaF12 cuboctahedra. There are five shorter (2.01 Å) and one longer (2.02 Å) Fe–F bond lengths. In the second Fe3+ site, Fe3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Fe–F bond distances ranging from 2.08–2.14 Å. There are thirty inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two Np+3.67+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two Np+3.67+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two Np+3.67+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Np+3.67+ and one Fe3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two Np+3.67+ and one Fe3+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to two Np+3.67+ and one Fe3+ atom. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two Np+3.67+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two Np+3.67+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two Np+3.67+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two Np+3.67+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two Np+3.67+ atoms. In the twelfth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two Np+3.67+ atoms. In the thirteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, one Np+3.67+, and one Fe3+ atom. In the fourteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, one Np+3.67+, and one Fe3+ atom. In the fifteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, one Np+3.67+, and one Fe3+ atom. In the sixteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, one Np+3.67+, and one Fe3+ atom. In the seventeenth F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, one Np+3.67+, and one Fe3+ atom. In the eighteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, one Np+3.67+, and one Fe3+ atom. In the nineteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two Np+3.67+ atoms. In the twentieth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two Np+3.67+ atoms. In the twenty-first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two Np+3.67+ atoms. In the twenty-second F1- site, F1- is bonded in a 3-coordinate geometry to two Np+3.67+ and one Fe3+ atom. In the twenty-third F1- site, F1- is bonded in a 3-coordinate geometry to two Np+3.67+ and one Fe3+ atom. In the twenty-fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Np+3.67+ and one Fe3+ atom. In the twenty-fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Np+3.67+ atoms. In the twenty-sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Np+3.67+ atoms. In the twenty-seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Np+3.67+ atoms. In the twenty-eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two Np+3.67+ atoms. In the twenty-ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two Np+3.67+ atoms. In the thirtieth F1- site, F1- is bonded in a bent 150 degrees geometry to two Np+3.67+ atoms.« less

Publication Date:
Other Number(s):
mp-1221458
DOE Contract Number:  
AC02-05CH11231;
Research Org.:
LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Collaborations:
The Materials Project; MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE; crystal structure; F-Fe-Na-Np; NaNp3FeF15
OSTI Identifier:
1719659
DOI:
https://doi.org/10.17188/1719659

Citation Formats

Materials Data on NaNp3FeF15 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1719659.
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Materials Data on NaNp3FeF15 by Materials Project. United States. doi:https://doi.org/10.17188/1719659
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2020. "Materials Data on NaNp3FeF15 by Materials Project". United States. doi:https://doi.org/10.17188/1719659. https://www.osti.gov/servlets/purl/1719659. Pub date:Thu Jun 04 20:00:00 EDT 2020
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@article{osti_1719659,
title = {Materials Data on NaNp3FeF15 by Materials Project},
abstractNote = {NaNp3FeF15 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve F1- atoms to form NaF12 cuboctahedra that share faces with two equivalent FeF6 octahedra. There are a spread of Na–F bond distances ranging from 2.63–2.69 Å. In the second Na1+ site, Na1+ is bonded in a distorted octahedral geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.34–2.41 Å. There are six inequivalent Np+3.67+ sites. In the first Np+3.67+ site, Np+3.67+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Np–F bond distances ranging from 2.20–2.53 Å. In the second Np+3.67+ site, Np+3.67+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Np–F bond distances ranging from 2.21–2.53 Å. In the third Np+3.67+ site, Np+3.67+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Np–F bond distances ranging from 2.20–2.52 Å. In the fourth Np+3.67+ site, Np+3.67+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Np–F bond distances ranging from 2.21–2.54 Å. In the fifth Np+3.67+ site, Np+3.67+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Np–F bond distances ranging from 2.21–2.53 Å. In the sixth Np+3.67+ site, Np+3.67+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Np–F bond distances ranging from 2.20–2.56 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share faces with two equivalent NaF12 cuboctahedra. There are five shorter (2.01 Å) and one longer (2.02 Å) Fe–F bond lengths. In the second Fe3+ site, Fe3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Fe–F bond distances ranging from 2.08–2.14 Å. There are thirty inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two Np+3.67+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two Np+3.67+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two Np+3.67+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Np+3.67+ and one Fe3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two Np+3.67+ and one Fe3+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to two Np+3.67+ and one Fe3+ atom. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two Np+3.67+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two Np+3.67+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two Np+3.67+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two Np+3.67+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two Np+3.67+ atoms. In the twelfth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two Np+3.67+ atoms. In the thirteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, one Np+3.67+, and one Fe3+ atom. In the fourteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, one Np+3.67+, and one Fe3+ atom. In the fifteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, one Np+3.67+, and one Fe3+ atom. In the sixteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, one Np+3.67+, and one Fe3+ atom. In the seventeenth F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, one Np+3.67+, and one Fe3+ atom. In the eighteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, one Np+3.67+, and one Fe3+ atom. In the nineteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two Np+3.67+ atoms. In the twentieth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two Np+3.67+ atoms. In the twenty-first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two Np+3.67+ atoms. In the twenty-second F1- site, F1- is bonded in a 3-coordinate geometry to two Np+3.67+ and one Fe3+ atom. In the twenty-third F1- site, F1- is bonded in a 3-coordinate geometry to two Np+3.67+ and one Fe3+ atom. In the twenty-fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Np+3.67+ and one Fe3+ atom. In the twenty-fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Np+3.67+ atoms. In the twenty-sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Np+3.67+ atoms. In the twenty-seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Np+3.67+ atoms. In the twenty-eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two Np+3.67+ atoms. In the twenty-ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two Np+3.67+ atoms. In the thirtieth F1- site, F1- is bonded in a bent 150 degrees geometry to two Np+3.67+ atoms.},
doi = {10.17188/1719659},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}
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DOI: https://doi.org/10.17188/1719659
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