Title: Materials Data on Sr2La14Mg2Ga14O45 by Materials Project

Abstract

Sr2Mg2La14Ga14O45 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.15 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.03 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with five GaO5 square pyramids. There are a spread of Mg–O bond distances ranging from 1.91–2.08 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with five GaO5 square pyramids. There are a spread of Mg–O bond distances ranging from 1.91–2.11 Å. There are fourteen inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 3-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.81 Å. In the second La3+ site, La3+ ismore » bonded in a 3-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.35–3.02 Å. In the third La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.94 Å. In the fourth La3+ site, La3+ is bonded in a 3-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.31–3.01 Å. In the fifth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.93 Å. In the sixth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.93 Å. In the seventh La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.93 Å. In the eighth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.93 Å. In the ninth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.93 Å. In the tenth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.93 Å. In the eleventh La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.93 Å. In the twelfth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.93 Å. In the thirteenth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.99 Å. In the fourteenth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.91 Å. There are fourteen inequivalent Ga+2.86+ sites. In the first Ga+2.86+ site, Ga+2.86+ is bonded to five O2- atoms to form GaO5 square pyramids that share corners with three equivalent GaO6 octahedra and corners with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 16–22°. There are a spread of Ga–O bond distances ranging from 1.92–2.04 Å. In the second Ga+2.86+ site, Ga+2.86+ is bonded to five O2- atoms to form GaO5 square pyramids that share corners with five MgO5 square pyramids. There are a spread of Ga–O bond distances ranging from 1.83–2.04 Å. In the third Ga+2.86+ site, Ga+2.86+ is bonded to five O2- atoms to form GaO5 square pyramids that share corners with two equivalent GaO5 square pyramids and corners with three equivalent MgO5 square pyramids. There are a spread of Ga–O bond distances ranging from 1.85–2.12 Å. In the fourth Ga+2.86+ site, Ga+2.86+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three equivalent GaO6 octahedra and corners with three equivalent GaO5 square pyramids. The corner-sharing octahedra tilt angles range from 21–25°. There are a spread of Ga–O bond distances ranging from 1.98–2.04 Å. In the fifth Ga+2.86+ site, Ga+2.86+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–25°. There are a spread of Ga–O bond distances ranging from 2.00–2.02 Å. In the sixth Ga+2.86+ site, Ga+2.86+ is bonded to five O2- atoms to form GaO5 square pyramids that share corners with three equivalent GaO6 octahedra and corners with two equivalent GaO5 square pyramids. The corner-sharing octahedra tilt angles range from 22–28°. There are a spread of Ga–O bond distances ranging from 1.95–2.04 Å. In the seventh Ga+2.86+ site, Ga+2.86+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–25°. There are a spread of Ga–O bond distances ranging from 2.00–2.02 Å. In the eighth Ga+2.86+ site, Ga+2.86+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–25°. There are a spread of Ga–O bond distances ranging from 2.00–2.03 Å. In the ninth Ga+2.86+ site, Ga+2.86+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–25°. There are a spread of Ga–O bond distances ranging from 1.99–2.02 Å. In the tenth Ga+2.86+ site, Ga+2.86+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–25°. There are a spread of Ga–O bond distances ranging from 2.00–2.02 Å. In the eleventh Ga+2.86+ site, Ga+2.86+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 19–26°. There are one shorter (2.00 Å) and five longer (2.01 Å) Ga–O bond lengths. In the twelfth Ga+2.86+ site, Ga+2.86+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–25°. There are a spread of Ga–O bond distances ranging from 1.99–2.02 Å. In the thirteenth Ga+2.86+ site, Ga+2.86+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–25°. There are a spread of Ga–O bond distances ranging from 1.99–2.03 Å. In the fourteenth Ga+2.86+ site, Ga+2.86+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three equivalent GaO6 octahedra and corners with three equivalent GaO5 square pyramids. The corner-sharing octahedra tilt angles range from 19–26°. There are a spread of Ga–O bond distances ranging from 1.93–2.06 Å. There are forty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one Sr2+, one Mg2+, three La3+, and one Ga+2.86+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Mg2+, two La3+, and one Ga+2.86+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Mg2+, two equivalent La3+, and one Ga+2.86+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Mg2+, two La3+, and one Ga+2.86+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, one Mg2+, two La3+, and one Ga+2.86+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Mg2+, one La3+, and one Ga+2.86+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Ga+2.86+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Mg2+, one La3+, and one Ga+2.86+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Mg2+, one La3+, and one Ga+2.86+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga+2.86+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Mg2+, one La3+, and one Ga+2.86+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga+2.86+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Mg2+, one La3+, and one Ga+2.86+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga+2.86+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Ga+2.86+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga+2.86+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga+2.86+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga+2.86+ atoms. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga+2.86+ atoms. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga+2.86+ atoms. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga+2.86+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga+2.86+ atoms. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga+2.86+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga+2.86+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga+2.86+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga+2.86+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga+2.86+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga+2.86+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga+2.86+ atoms. In the thirtieth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga+2.86+ atoms. In the thirty-first O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga+2.86+ atoms. In the thirty-second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga+2.86+ atoms. In the thirty-third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga+2.86+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga+2.86+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga+2.86+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga+2.86+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga+2.86+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga+2.86+ atoms. In the thirty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga+2.86+ atoms. In the fortieth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga+2.86+ atoms. In the forty-first O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga+2.86+ atoms. In the forty-second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga+2.86+ atoms. In the forty-third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga+2.86+ atoms. In the forty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Ga+2.86+ atoms. In the forty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga+« less

Authors:

The Materials Project

Publication Date:

2013-11-16

Other Number(s):

mp-686382

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; Sr2La14Mg2Ga14O45; Ga-La-Mg-O-Sr

OSTI Identifier:

1284331

DOI:

https://doi.org/10.17188/1284331