Title: Materials Data on Na7Ni17O24 by Materials Project

Abstract

Na7Ni17O24 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NiO6 octahedra, edges with three NaO6 octahedra, and edges with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Na–O bond distances ranging from 2.26–2.35 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NiO6 octahedra, edges with two NaO6 octahedra, and edges with ten NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Na–O bond distances ranging from 2.27–2.32 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NiO6 octahedra, edges with three NaO6 octahedra, and edges with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Na–O bond distances ranging from 2.26–2.31 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedramore » that share corners with six NiO6 octahedra, edges with three NaO6 octahedra, and edges with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Na–O bond distances ranging from 2.26–2.31 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NiO6 octahedra, edges with three NaO6 octahedra, and edges with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Na–O bond distances ranging from 2.25–2.33 Å. In the sixth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NiO6 octahedra, edges with three NaO6 octahedra, and edges with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Na–O bond distances ranging from 2.24–2.32 Å. In the seventh Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NiO6 octahedra, edges with three NaO6 octahedra, and edges with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Na–O bond distances ranging from 2.26–2.36 Å. There are seventeen inequivalent Ni+2.41+ sites. In the first Ni+2.41+ site, Ni+2.41+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NiO6 octahedra, edges with five NaO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–13°. There are a spread of Ni–O bond distances ranging from 2.12–2.21 Å. In the second Ni+2.41+ site, Ni+2.41+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NaO6 octahedra, edges with two NaO6 octahedra, and edges with ten NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Ni–O bond distances ranging from 1.91–2.05 Å. In the third Ni+2.41+ site, Ni+2.41+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NaO6 octahedra, edges with three NaO6 octahedra, and edges with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Ni–O bond distances ranging from 1.92–2.06 Å. In the fourth Ni+2.41+ site, Ni+2.41+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NiO6 octahedra, edges with five NaO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Ni–O bond distances ranging from 2.10–2.22 Å. In the fifth Ni+2.41+ site, Ni+2.41+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NiO6 octahedra, edges with four NaO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Ni–O bond distances ranging from 2.11–2.16 Å. In the sixth Ni+2.41+ site, Ni+2.41+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NaO6 octahedra, edges with two NaO6 octahedra, and edges with ten NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Ni–O bond distances ranging from 1.91–2.10 Å. In the seventh Ni+2.41+ site, Ni+2.41+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent NaO6 octahedra, corners with three equivalent NiO6 octahedra, edges with four NaO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Ni–O bond distances ranging from 2.05–2.18 Å. In the eighth Ni+2.41+ site, Ni+2.41+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent NaO6 octahedra, corners with three equivalent NiO6 octahedra, edges with four NaO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Ni–O bond distances ranging from 2.04–2.18 Å. In the ninth Ni+2.41+ site, Ni+2.41+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NiO6 octahedra, edges with four NaO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Ni–O bond distances ranging from 2.10–2.15 Å. In the tenth Ni+2.41+ site, Ni+2.41+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent NaO6 octahedra, corners with three equivalent NiO6 octahedra, edges with four NaO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of Ni–O bond distances ranging from 2.01–2.18 Å. In the eleventh Ni+2.41+ site, Ni+2.41+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent NaO6 octahedra, corners with three equivalent NiO6 octahedra, edges with four NaO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of Ni–O bond distances ranging from 2.01–2.19 Å. In the twelfth Ni+2.41+ site, Ni+2.41+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NaO6 octahedra, edges with two equivalent NaO6 octahedra, and edges with ten NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Ni–O bond distances ranging from 1.91–2.06 Å. In the thirteenth Ni+2.41+ site, Ni+2.41+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NiO6 octahedra, edges with five NaO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Ni–O bond distances ranging from 2.12–2.19 Å. In the fourteenth Ni+2.41+ site, Ni+2.41+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NiO6 octahedra, edges with four NaO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Ni–O bond distances ranging from 2.11–2.16 Å. In the fifteenth Ni+2.41+ site, Ni+2.41+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NaO6 octahedra, edges with three NaO6 octahedra, and edges with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Ni–O bond distances ranging from 1.92–2.04 Å. In the sixteenth Ni+2.41+ site, Ni+2.41+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NiO6 octahedra, edges with five NaO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Ni–O bond distances ranging from 2.11–2.20 Å. In the seventeenth Ni+2.41+ site, Ni+2.41+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NiO6 octahedra, edges with four NaO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Ni–O bond distances ranging from 2.12–2.17 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Na1+ and four Ni+2.41+ atoms to form ONa2Ni4 octahedra that share corners with six ONa3Ni3 octahedra and edges with twelve ONaNi5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O2- site, O2- is bonded to two Na1+ and four Ni+2.41+ atoms to form a mixture of edge and corner-sharing ONa2Ni4 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O2- site, O2- is bonded to two Na1+ and four Ni+2.41+ atoms to form a mixture of edge and corner-sharing ONa2Ni4 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fourth O2- site, O2- is bonded to one Na1+ and five Ni+2.41+ atoms to form ONaNi5 octahedra that share corners with six ONa2Ni4 octahedra and edges with twelve ONaNi5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fifth O2- site, O2- is bonded to one Na1+ and five Ni+2.41+ atoms to form a mixture of edge and corner-sharing ONaNi5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the sixth O2- site, O2- is bonded to two Na1+ and four Ni+2.41+ atoms to form ONa2Ni4 octahedra that share corners with six ONaNi5 octahedra and edges with twelve ONa2Ni4 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the seventh O2- site, O2- is bonded to two Na1+ and four Ni+2.41+ atoms to form a mixture of edge and corner-sharing ONa2Ni4 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the eighth O2- site, O2- is bonded to two Na1+ and four Ni+2.41+ atoms to form ONa2Ni4 octahedra that share corners with six ONaNi5 octahedra and edges with twelve ONa2Ni4 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the ninth O2- site, O2- is bonded to one Na1+ and five Ni+2.41+ atoms to form ONaNi5 octahedra that share corners with six ONaNi5 octahedra and edges with twelve ONa2Ni4 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the tenth O2- site, O2- is bonded to two Na1+ and four Ni+2.41+ atoms to form a mixture of edge and corner-sharing ONa2Ni4 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the eleventh O2- site, O2- is bonded to two Na1+ and four Ni+2.41+ atoms to form a mixture of edge and corner-sharing ONa2Ni4 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the twelfth O2- site, O2- is bonded to one Na1+ and five Ni+2.41+ atoms to form a mixture of edge and corner-sharing ONaNi5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the thirteenth O2- site, O2- is bonded to two Na1+ and four Ni+2.41+ atoms to form ONa2Ni4 octahedra that share corners with six ONa2Ni4 octahedra and edges with twelve ONaNi5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fourteenth O2- site, O2- is bonded to one Na1+ and five Ni+2.41+ atoms to form a mixture of edge and corner-sharing ONaNi5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fifteenth O2- site, O2- is bonded to two Na1+ and four Ni+2.41+ atoms to form ONa2Ni4 octahedra that share corners with six ONa2Ni4 octahedra and edges with twelve ONaNi5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the sixteenth O2- site, O2- is bonded to two Na1+ and four Ni+2.41+ atoms to form ONa2Ni4 octahedra that share corners with six ONaNi5 octahedra and edges with twelve ONa2Ni4 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the seventeenth O2- site, O2- is bonded to one Na1+ and five Ni+2.41+ atoms to form ONaNi5 octahedra that share corners with six ONaNi5 oct« less

Authors:

The Materials Project

Publication Date:

Tue Jul 18 00:00:00 EDT 2017

Other Number(s):

mp-764377

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; Na7Ni17O24; Na-Ni-O

OSTI Identifier:

1294820

DOI:

https://doi.org/10.17188/1294820