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Title: Materials Data on K4Np3H8Cl7O10 by Materials Project

Abstract

K4Np3H6O9Cl7H2O crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two water molecules and one K4Np3H6O9Cl7 framework. In the K4Np3H6O9Cl7 framework, there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to four O2- and three Cl1- atoms. There are a spread of K–O bond distances ranging from 2.73–3.00 Å. There are a spread of K–Cl bond distances ranging from 3.09–3.35 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to one H1+, four O2-, and four Cl1- atoms. The K–H bond length is 2.87 Å. There are a spread of K–O bond distances ranging from 2.80–3.24 Å. There are a spread of K–Cl bond distances ranging from 3.11–3.43 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to three O2- and five Cl1- atoms. There are a spread of K–O bond distances ranging from 2.88–3.23 Å. There are a spread of K–Cl bond distances ranging from 3.23–3.67 Å. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to two O2- and five Cl1- atoms. There are one shorter (2.72 Å) and one longer (2.95 Å)more » K–O bond lengths. There are a spread of K–Cl bond distances ranging from 3.12–3.50 Å. There are three inequivalent Np5+ sites. In the first Np5+ site, Np5+ is bonded in a 7-coordinate geometry to four O2- and three Cl1- atoms. There are a spread of Np–O bond distances ranging from 1.84–2.61 Å. There are a spread of Np–Cl bond distances ranging from 2.80–2.91 Å. In the second Np5+ site, Np5+ is bonded in a 2-coordinate geometry to two O2- and two Cl1- atoms. Both Np–O bond lengths are 1.87 Å. There are one shorter (2.79 Å) and one longer (2.84 Å) Np–Cl bond lengths. In the third Np5+ site, Np5+ is bonded in a 2-coordinate geometry to two O2- and three Cl1- atoms. There is one shorter (1.84 Å) and one longer (1.85 Å) Np–O bond length. There are a spread of Np–Cl bond distances ranging from 2.79–2.90 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.12 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Np5+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one Np5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Np5+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one K1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two Np5+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to one K1+, one Np5+, and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one Np5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Np5+ atom. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two K1+ and one Np5+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Np5+ atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ atom. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two K1+ and two equivalent Np5+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent K1+, one Np5+, and one H1+ atom. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Np5+ atom. In the seventh Cl1- site, Cl1- is bonded to two K1+ and two equivalent Np5+ atoms to form distorted edge-sharing ClK2Np2 trigonal pyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-1213552
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; K4Np3H8Cl7O10; Cl-H-K-Np-O
OSTI Identifier:
1731750
DOI:
https://doi.org/10.17188/1731750

Citation Formats

The Materials Project. Materials Data on K4Np3H8Cl7O10 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1731750.
The Materials Project. Materials Data on K4Np3H8Cl7O10 by Materials Project. United States. doi:https://doi.org/10.17188/1731750
The Materials Project. 2019. "Materials Data on K4Np3H8Cl7O10 by Materials Project". United States. doi:https://doi.org/10.17188/1731750. https://www.osti.gov/servlets/purl/1731750. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1731750,
title = {Materials Data on K4Np3H8Cl7O10 by Materials Project},
author = {The Materials Project},
abstractNote = {K4Np3H6O9Cl7H2O crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two water molecules and one K4Np3H6O9Cl7 framework. In the K4Np3H6O9Cl7 framework, there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to four O2- and three Cl1- atoms. There are a spread of K–O bond distances ranging from 2.73–3.00 Å. There are a spread of K–Cl bond distances ranging from 3.09–3.35 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to one H1+, four O2-, and four Cl1- atoms. The K–H bond length is 2.87 Å. There are a spread of K–O bond distances ranging from 2.80–3.24 Å. There are a spread of K–Cl bond distances ranging from 3.11–3.43 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to three O2- and five Cl1- atoms. There are a spread of K–O bond distances ranging from 2.88–3.23 Å. There are a spread of K–Cl bond distances ranging from 3.23–3.67 Å. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to two O2- and five Cl1- atoms. There are one shorter (2.72 Å) and one longer (2.95 Å) K–O bond lengths. There are a spread of K–Cl bond distances ranging from 3.12–3.50 Å. There are three inequivalent Np5+ sites. In the first Np5+ site, Np5+ is bonded in a 7-coordinate geometry to four O2- and three Cl1- atoms. There are a spread of Np–O bond distances ranging from 1.84–2.61 Å. There are a spread of Np–Cl bond distances ranging from 2.80–2.91 Å. In the second Np5+ site, Np5+ is bonded in a 2-coordinate geometry to two O2- and two Cl1- atoms. Both Np–O bond lengths are 1.87 Å. There are one shorter (2.79 Å) and one longer (2.84 Å) Np–Cl bond lengths. In the third Np5+ site, Np5+ is bonded in a 2-coordinate geometry to two O2- and three Cl1- atoms. There is one shorter (1.84 Å) and one longer (1.85 Å) Np–O bond length. There are a spread of Np–Cl bond distances ranging from 2.79–2.90 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.12 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Np5+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one Np5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Np5+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one K1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two Np5+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to one K1+, one Np5+, and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one Np5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Np5+ atom. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two K1+ and one Np5+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Np5+ atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ atom. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two K1+ and two equivalent Np5+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent K1+, one Np5+, and one H1+ atom. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Np5+ atom. In the seventh Cl1- site, Cl1- is bonded to two K1+ and two equivalent Np5+ atoms to form distorted edge-sharing ClK2Np2 trigonal pyramids.},
doi = {10.17188/1731750},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}