Materials Data on Sr2La14Mg4(Ga4O15)3 by Materials Project

Dataset · Sat Nov 16 04:00:00 EST 2013

DOI:https://doi.org/10.17188/1284325· OSTI ID:1284325

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 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.34–3.12 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 2.35–3.14 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 three equivalent GaO6 octahedra and corners with two equivalent GaO5 square pyramids. The corner-sharing octahedra tilt angles range from 29–36°. There are a spread of Mg–O bond distances ranging from 1.81–2.20 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with three equivalent GaO5 square pyramids and corners with two equivalent GaO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 1.79–2.20 Å. In the third Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with two equivalent MgO5 square pyramids and corners with three equivalent GaO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 1.80–2.16 Å. In the fourth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 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 13–31°. There are a spread of Mg–O bond distances ranging from 1.83–2.19 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 2.24–3.02 Å. In the second La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.28–2.64 Å. In the third 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 2.29–3.05 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.26–2.97 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 2.34–2.99 Å. In the sixth La3+ site, La3+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.31–3.03 Å. In the seventh 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 2.33–3.00 Å. In the eighth 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 2.32–3.00 Å. In the ninth 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 2.34–3.00 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 2.33–3.00 Å. In the eleventh 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 2.33–3.00 Å. In the twelfth 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 2.33–3.00 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 2.35–2.94 Å. In the fourteenth La3+ site, La3+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.89 Å. There are twelve inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to five O2- atoms to form distorted GaO5 square pyramids that share corners with five MgO5 square pyramids. There are a spread of Ga–O bond distances ranging from 1.76–2.16 Å. In the second 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 square pyramids. The corner-sharing octahedra tilt angles range from 19–26°. There are a spread of Ga–O bond distances ranging from 1.78–2.17 Å. In the third Ga3+ site, Ga3+ is bonded to five O2- atoms to form distorted GaO5 trigonal bipyramids that share corners with five MgO5 square pyramids. There are a spread of Ga–O bond distances ranging from 1.77–2.17 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 19–30°. There are a spread of Ga–O bond distances ranging from 1.94–2.14 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 19–30°. There are a spread of Ga–O bond distances ranging from 1.90–2.13 Å. In the sixth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 19–30°. There are a spread of Ga–O bond distances ranging from 1.90–2.13 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 19–30°. There are a spread of Ga–O bond distances ranging from 1.94–2.12 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 18–30°. There are a spread of Ga–O bond distances ranging from 1.93–2.15 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 19–30°. There are a spread of Ga–O bond distances ranging from 1.90–2.13 Å. In the tenth 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 square pyramids. The corner-sharing octahedra tilt angles range from 20–28°. There are a spread of Ga–O bond distances ranging from 1.86–2.20 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 18–30°. There are a spread of Ga–O bond distances ranging from 1.91–2.13 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 19–30°. There are a spread of Ga–O bond distances ranging from 1.94–2.14 Å. There are forty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Mg2+, two La3+, and one Ga3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Mg2+, one La3+, and one Ga3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Mg2+, one La3+, and one Ga3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Mg2+, two La3+, and one Ga3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Mg2+, one La3+, and one Ga3+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, one Mg2+, two La3+, and one Ga3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Mg2+, one La3+, and one Ga3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two Mg2+, and two La3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Mg2+, one La3+, and one Ga3+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, three La3+, and one Ga3+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+, one Mg2+, one La3+, and one Ga3+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Ga3+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Mg2+, one La3+, and one Ga3+ atom. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Ga3+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Mg2+, and two La3+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Ga3+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, three La3+, and one Ga3+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Ga3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+, three La3+, and one Ga3+ atom. In the twentieth O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Ga3+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Ga3+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Ga3+ atoms. In the twenty-third O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Ga3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Ga3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Ga3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Ga3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Ga3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Ga3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Ga3+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Ga3+ atoms. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Ga3+ atoms. In the thirty-second O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Ga3+ atoms. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Ga3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Ga3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Ga3+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Ga3+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Ga3+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Ga3+ atoms. In the thirty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Ga3+ atoms. In the fortieth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two La3+, and one Ga3+ atom. In the forty-first O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Ga3+ atoms. In the forty-second O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Ga3+ atoms. In the forty-third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the forty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two La3+, and one Ga3+ atom. In the forty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, three La3+, and one Ga3+ atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1284325
• Report Number(s): mp-686367
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ga-La-Mg-O-Sr
Sr2La14Mg4(Ga4O15)3
crystal structure