Materials Data on K11Np2H9(S5O22)2 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1724775· OSTI ID:1724775

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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1724775
• Report Number(s): mp-1204429
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
H-K-Np-O-S
K11Np2H9(S5O22)2
crystal structure