Title: Materials Data on Sr2La14Mg4(Ga4O15)3 by Materials Project

Abstract

Sr2Mg4La14(Ga4O15)3 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 11-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.24 Å. In the second Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.36–3.07 Å. There are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted corner-sharing MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 1.84–2.44 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with three equivalent GaO6 octahedra and corners with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 15–29°. There are a spread of Mg–O bond distances ranging from 1.92–2.21 Å. In the third Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with three equivalent GaO4 tetrahedra and corners with two equivalent MgO5more » trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 1.95–2.27 Å. In the fourth Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted corner-sharing MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 1.86–2.52 Å. There are fourteen inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.81 Å. In the second La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.18–2.59 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.33–3.04 Å. In the fourth La3+ site, La3+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.27–2.66 Å. In the fifth La3+ site, La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.93 Å. In the sixth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.33–3.02 Å. In the seventh La3+ site, La3+ is bonded in a 3-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.27–2.99 Å. In the eighth La3+ site, La3+ is bonded in a 11-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.50–2.95 Å. In the ninth La3+ site, La3+ is bonded in a 3-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.26–3.00 Å. In the tenth La3+ site, La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.32–3.02 Å. In the eleventh La3+ site, La3+ is bonded in a 2-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.27–3.02 Å. In the twelfth La3+ site, La3+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.28–2.85 Å. In the thirteenth La3+ site, La3+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.27–2.69 Å. In the fourteenth La3+ site, La3+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.22–2.64 Å. There are twelve inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form distorted GaO6 octahedra that share corners with three equivalent GaO6 octahedra and corners with three equivalent GaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 23–24°. There are a spread of Ga–O bond distances ranging from 1.84–2.49 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form distorted GaO4 tetrahedra that share a cornercorner with one GaO5 trigonal bipyramid and corners with three equivalent MgO5 trigonal bipyramids. There are a spread of Ga–O bond distances ranging from 1.71–2.10 Å. In the third Ga3+ site, Ga3+ is bonded to five O2- atoms to form distorted GaO5 trigonal bipyramids that share corners with three equivalent GaO6 octahedra and a cornercorner with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–41°. There are a spread of Ga–O bond distances ranging from 1.83–2.53 Å. In the fourth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 13–30°. There are a spread of Ga–O bond distances ranging from 1.92–2.12 Å. In the fifth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 19–28°. There are a spread of Ga–O bond distances ranging from 1.91–2.15 Å. In the sixth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three equivalent GaO6 octahedra and corners with three equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 13–27°. There are a spread of Ga–O bond distances ranging from 1.91–2.13 Å. In the seventh Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 20–25°. There are a spread of Ga–O bond distances ranging from 1.90–2.16 Å. In the eighth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 16–30°. There are a spread of Ga–O bond distances ranging from 1.88–2.12 Å. In the ninth Ga3+ site, Ga3+ 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 1.89–2.17 Å. In the tenth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 20–26°. There are a spread of Ga–O bond distances ranging from 1.87–2.12 Å. In the eleventh Ga3+ site, Ga3+ 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 1.86–2.13 Å. In the twelfth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–24°. There are a spread of Ga–O bond distances ranging from 1.88–2.12 Å. There are forty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+ and two Ga3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+, one La3+, and one Ga3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one La3+, and two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one La3+, and two Ga3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Mg2+, one La3+, and one Ga3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one La3+, and two Ga3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two Mg2+, and two La3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Mg2+, one La3+, and one Ga3+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Mg2+ and two La3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and two La3+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Mg2+, one La3+, and one Ga3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and three La3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Mg2+ and two La3+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Ga3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Mg2+ and two La3+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, three La3+, and one Ga3+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and two La3+ atoms. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Ga3+ atoms. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to one Mg2+, four La3+, and one Ga3+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Ga3+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Ga3+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, three La3+, and one Ga3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to four La3+ and two Ga3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to three La3+ and two Ga3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Ga3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Ga3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to four La3+ and two Ga3+ atoms. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to four La3+ and two Ga3+ atoms. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Ga3+ atoms. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Ga3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Ga3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to three La3+ and two Ga3+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to three La3+ and two Ga3+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two La3+, and two Ga3+ atoms. In the thirty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Ga3+ atoms. In the fortieth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Ga3+ atoms. In the forty-first O2- site, O2- is bonded in a 5-coordinate geometry to two La3+ and two Ga3+ atoms. In the forty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two La3+, and two Ga3+ atoms. In the forty-third O2- site, O2- is bonded in a 3-coordinate geometry to three La3+ and two Ga3+ atoms. In the forty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one La3+, and two Ga3+ atoms. In the forty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms.« less

Authors:

The Materials Project

Publication Date:

Fri Jan 11 00:00:00 EST 2019

Other Number(s):

mp-686724

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; Sr2La14Mg4(Ga4O15)3; Ga-La-Mg-O-Sr

OSTI Identifier:

1284389

DOI:

https://doi.org/10.17188/1284389