Title: Materials Data on Na9Fe10(SiO3)20 by Materials Project

Abstract

Na9Fe10(SiO3)20 is Esseneite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Na sites. In the first Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.92 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.39–2.92 Å. In the third Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.93 Å. In the fourth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.93 Å. In the fifth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.93 Å. In the sixth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.93 Å. In the seventh Na site, Na is bonded in amore » 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.92 Å. In the eighth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.92 Å. In the ninth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.92 Å. There are ten inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.19 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.09 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.19 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the eighth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the ninth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the tenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. There are twenty inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–58°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–59°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–59°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–59°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–59°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–58°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the thirteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–58°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the fourteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the fifteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–59°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the sixteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–59°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the seventeenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–58°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the eighteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–58°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the nineteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the twentieth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–59°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are sixty inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to one Na, one Fe, and one Si atom. In the second O site, O is bonded in a 2-coordinate geometry to two Na and two Si atoms. In the third O site, O is bonded in a 4-coordinate geometry to one Na, two Fe, and one Si atom. In the fourth O site, O is bonded in a distorted T-shaped geometry to one Na, one Fe, and one Si atom. In the fifth O site, O is bonded in a distorted T-shaped geometry to one Na, one Fe, and one Si atom. In the sixth O site, O is bonded in a 4-coordinate geometry to one Na, two Fe, and one Si atom. In the seventh O site, O is bonded in a 4-coordinate geometry to one Na, two Fe, and one Si atom. In the eighth O site, O is bonded in a 2-coordinate geometry to two Na and two Si atoms. In the ninth O site, O is bonded in a distorted T-shaped geometry to one Na, one Fe, and one Si atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to two Fe and one Si atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to one Na, two Fe, and one Si atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to two Na and two Si atoms. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one Si atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to two Na and two Si atoms. In the fifteenth O site, O is bonded in a 4-coordinate geometry to one Na, two Fe, and one Si atom. In the sixteenth O site, O is bonded in a distorted tetrahedral geometry to one Na, two Fe, and one Si atom. In the seventeenth O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the eighteenth O site, O is bonded in a distorted T-shaped geometry to one Na, one Fe, and one Si atom. In the nineteenth O site, O is bonded in a distorted T-shaped geometry to one Na, one Fe, and one Si atom. In the twentieth O site, O is bonded in a 2-coordinate geometry to two Na and two Si atoms. In the twenty-first O site, O is bonded in a 4-coordinate geometry to one Na, two Fe, and one Si atom. In the twenty-second O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the twenty-third O site, O is bonded in a distorted T-shaped geometry to one Na, one Fe, and one Si atom. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one Si atom. In the twenty-fifth O« less

Authors:

The Materials Project

Publication Date:

Wed Apr 29 00:00:00 EDT 2020

Other Number(s):

mp-775293

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; Na9Fe10(SiO3)20; Fe-Na-O-Si

OSTI Identifier:

1303043

DOI:

https://doi.org/10.17188/1303043