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Title: Materials Data on K11Np2H9(S5O22)2 by Materials Project

Abstract

K11Np2H9(S5O22)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.63–2.97 Å. In the second K1+ site, K1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.43 Å. In the third K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.65–2.89 Å. In the fourth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.26 Å. In the fifth K1+ site, K1+ is bonded in a 5-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.41 Å. In the sixth K1+ site, K1+ is bonded in a 9-coordinate geometry to two equivalent H1+ and seven O2- atoms. There are one shorter (2.94 Å)more » and one longer (3.01 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.87–3.15 Å. Np4+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Np–O bond distances ranging from 2.39–2.63 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 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 two equivalent K1+ and one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two KO6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There is two shorter (1.47 Å) and two longer (1.52 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two KO6 octahedra. The corner-sharing octahedra tilt angles range from 63–66°. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent KO6 octahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one KO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the fifth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent KO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There is two shorter (1.47 Å) and two longer (1.52 Å) S–O bond length. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Np4+, and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Np4+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and three H1+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to two K1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Np4+, one H1+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Np4+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Np4+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Np4+, and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Np4+, and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Np4+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Np4+, and one S6+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Np4+, and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one S6+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1204429
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; K11Np2H9(S5O22)2; H-K-Np-O-S
OSTI Identifier:
1724775
DOI:
https://doi.org/10.17188/1724775

Citation Formats

The Materials Project. Materials Data on K11Np2H9(S5O22)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1724775.
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The Materials Project. Materials Data on K11Np2H9(S5O22)2 by Materials Project. United States. doi:https://doi.org/10.17188/1724775
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The Materials Project. 2019. "Materials Data on K11Np2H9(S5O22)2 by Materials Project". United States. doi:https://doi.org/10.17188/1724775. https://www.osti.gov/servlets/purl/1724775. Pub date:Sat Jan 12 00:00:00 EST 2019
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@article{osti_1724775,
title = {Materials Data on K11Np2H9(S5O22)2 by Materials Project},
author = {The Materials Project},
abstractNote = {K11Np2H9(S5O22)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.63–2.97 Å. In the second K1+ site, K1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.43 Å. In the third K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.65–2.89 Å. In the fourth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.26 Å. In the fifth K1+ site, K1+ is bonded in a 5-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.41 Å. In the sixth K1+ site, K1+ is bonded in a 9-coordinate geometry to two equivalent H1+ and seven O2- atoms. There are one shorter (2.94 Å) and one longer (3.01 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.87–3.15 Å. Np4+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Np–O bond distances ranging from 2.39–2.63 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 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 two equivalent K1+ and one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two KO6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There is two shorter (1.47 Å) and two longer (1.52 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two KO6 octahedra. The corner-sharing octahedra tilt angles range from 63–66°. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent KO6 octahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one KO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the fifth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent KO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There is two shorter (1.47 Å) and two longer (1.52 Å) S–O bond length. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Np4+, and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Np4+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and three H1+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to two K1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Np4+, one H1+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Np4+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Np4+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Np4+, and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Np4+, and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Np4+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Np4+, and one S6+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Np4+, and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one S6+ atom.},
doi = {10.17188/1724775},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat Jan 12 00:00:00 EST 2019},
month = {Sat Jan 12 00:00:00 EST 2019}
}
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DOI: https://doi.org/10.17188/1724775
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