Title: Materials Data on Sr2La14Mg4(Fe4O15)3 by Materials Project

Abstract

Sr2Mg4La14(Fe4O15)3 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 2.49–3.17 Å. In the second 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 2.48–3.17 Å. There are four 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 FeO6 octahedra. The corner-sharing octahedra tilt angles range from 18–33°. There are a spread of Mg–O bond distances ranging from 1.94–2.06 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four equivalent FeO6 octahedra and a cornercorner with one FeO5 square pyramid. The corner-sharing octahedra tilt angles range from 14–30°. There are a spread of Mg–O bond distances ranging from 1.93–2.05 Å. In the third Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with five FeO6more » octahedra. The corner-sharing octahedra tilt angles range from 19–34°. There are a spread of Mg–O bond distances ranging from 1.95–2.06 Å. In the fourth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four equivalent FeO6 octahedra and a cornercorner with one FeO5 square pyramid. The corner-sharing octahedra tilt angles range from 17–32°. There are a spread of Mg–O bond distances ranging from 1.93–2.06 Å. There are fourteen inequivalent La3+ sites. In the first 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 2.38–2.92 Å. In the second 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 2.38–2.95 Å. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.72 Å. In the fourth 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 2.39–2.85 Å. In the fifth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.73 Å. In the sixth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.77 Å. In the seventh La3+ site, La3+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.88 Å. In the eighth 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 2.43–3.05 Å. In the ninth 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 2.41–2.91 Å. In the tenth 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 2.40–2.92 Å. In the eleventh La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.68 Å. In the twelfth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.70 Å. In the thirteenth 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 2.41–2.85 Å. In the fourteenth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.75 Å. There are twelve inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two FeO6 octahedra and corners with four equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 26–28°. There are a spread of Fe–O bond distances ranging from 2.00–2.10 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two FeO6 octahedra and corners with four equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 25–26°. There are a spread of Fe–O bond distances ranging from 1.99–2.14 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two FeO6 octahedra and corners with four equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 25°. There are a spread of Fe–O bond distances ranging from 2.00–2.10 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two FeO6 octahedra and corners with four equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 25–27°. There are a spread of Fe–O bond distances ranging from 1.97–2.14 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 28–29°. There are a spread of Fe–O bond distances ranging from 2.04–2.06 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two FeO6 octahedra and corners with four equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 28–29°. There are a spread of Fe–O bond distances ranging from 1.98–2.11 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two FeO6 octahedra and corners with four equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 27–29°. There are a spread of Fe–O bond distances ranging from 2.01–2.12 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–29°. There are a spread of Fe–O bond distances ranging from 2.04–2.09 Å. In the ninth Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with four equivalent FeO6 octahedra and a cornercorner with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 17–34°. There are a spread of Fe–O bond distances ranging from 1.85–2.02 Å. In the tenth Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with four equivalent FeO6 octahedra and a cornercorner with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 16–35°. There are a spread of Fe–O bond distances ranging from 1.85–2.03 Å. In the eleventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO6 octahedra and a cornercorner with one MgO5 square pyramid. The corner-sharing octahedral tilt angles are 28°. There are a spread of Fe–O bond distances ranging from 1.97–2.08 Å. In the twelfth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO6 octahedra and a cornercorner with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 27–29°. There are a spread of Fe–O bond distances ranging from 1.97–2.08 Å. There are forty-five inequivalent O2- sites. In the first O2- site, O2- is bonded to two La3+ and two Fe3+ atoms to form distorted corner-sharing OLa2Fe2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, three La3+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two La3+, and two Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, one Mg2+, two La3+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two La3+, and two Fe3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Mg2+, two La3+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Fe3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three La3+, and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Fe3+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Fe3+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, one Mg2+, two La3+, and one Fe3+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three La3+, and one Fe3+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Fe3+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, one Mg2+, two La3+, and one Fe3+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Fe3+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three La3+, and one Fe3+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one La3+, and two Fe3+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one La3+, and two Fe3+ atoms. In the twentieth O2- site, O2- is bonded to two La3+ and two Fe3+ atoms to form distorted corner-sharing OLa2Fe2 tetrahedra. In the twenty-first O2- site, O2- is bonded to two La3+ and two Fe3+ atoms to form distorted corner-sharing OLa2Fe2 tetrahedra. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Fe3+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Fe3+ atoms. In the twenty-fourth O2- site, O2- is bonded to two La3+ and two Fe3+ atoms to form distorted corner-sharing OLa2Fe2 tetrahedra. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Fe3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three La3+, and one Fe3+ atom. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three La3+, and one Fe3+ atom. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Fe3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Fe3+ atoms. In the thirtieth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Fe3+ atoms. In the thirty-first O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three La3+, and one Fe3+ atom. In the thirty-second O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three La3+, and one Fe3+ atom. In the thirty-third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Fe3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Fe3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, one Mg2+, two La3+, and one Fe3+ atom. In the thirty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Fe3+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, one Mg2+, two La3+, and one Fe3+ atom. In the thirty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three La3+, and one Fe3+ atom. In the thirty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Fe3+ atoms. In the fortieth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Fe3+ atoms. In the forty-first O2- site, O2- is bonded in a 5-co« less

Authors:

The Materials Project

Publication Date:

2019-01-11

Other Number(s):

mp-1173278

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(Fe4O15)3; Fe-La-Mg-O-Sr

OSTI Identifier:

1692725

DOI:

https://doi.org/10.17188/1692725