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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaLa7Mg5Nb3O24 by Materials Project

BaMg5La7Nb3O24 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.54–3.22 Å. There are five inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra and corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 18–31°. There are a spread of Mg–O bond distances ranging from 2.06–2.12 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra and corners with five NbO6 octahedra. The corner-sharing octahedra tilt angles range from 24–33°. There are a spread of Mg–O bond distances ranging from 2.06–2.16 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 20–28°. There are a spread of Mg–O bond distances ranging from 2.06–2.11 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra and corners with five NbO6 octahedra. The corner-sharing octahedra tilt angles range from 4–31°. There are a spread of Mg–O bond distances ranging from 2.06–2.20 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra and corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 19–28°. There are a spread of Mg–O bond distances ranging from 2.05–2.17 Å. There are seven inequivalent La3+ sites. In the first 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 2.37–2.98 Å. In the second 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 2.41–2.90 Å. In the third 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 2.31–2.87 Å. In the fourth La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.84 Å. In the fifth 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 2.44–2.95 Å. In the sixth 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 2.35–3.13 Å. In the seventh 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 2.37–2.93 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 19–30°. There are a spread of Nb–O bond distances ranging from 1.95–2.09 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 4–31°. There are a spread of Nb–O bond distances ranging from 1.99–2.04 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 16–33°. There are a spread of Nb–O bond distances ranging from 2.00–2.05 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Mg2+, two La3+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, three La3+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Mg2+, one La3+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, one Mg2+, two La3+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Mg2+, two La3+, and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, one Mg2+, two La3+, and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two La3+, and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Ba2+, one Mg2+, one La3+, and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two La3+, and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, one Mg2+, two La3+, and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, one Mg2+, two La3+, and one Nb5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two La3+, and one Nb5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and three La3+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Mg2+, one La3+, and one Nb5+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Mg2+ and three La3+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Mg2+ and three La3+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and three La3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and three La3+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Mg2+, two La3+, and one Nb5+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to two Mg2+ and three La3+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two La3+, and one Nb5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Mg2+, two La3+, and one Nb5+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two La3+, and one Nb5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two La3+, and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLa7Mg5Nb3O24 by Materials Project

BaMg5La7Nb3O24 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.55–2.89 Å. There are five inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra and corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 24–33°. There are a spread of Mg–O bond distances ranging from 2.04–2.20 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra and corners with five NbO6 octahedra. The corner-sharing octahedra tilt angles range from 20–29°. There are a spread of Mg–O bond distances ranging from 2.07–2.19 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 22–29°. All Mg–O bond lengths are 2.08 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra and corners with five NbO6 octahedra. The corner-sharing octahedra tilt angles range from 22–29°. There are a spread of Mg–O bond distances ranging from 2.04–2.17 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra and corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 19–32°. There are a spread of Mg–O bond distances ranging from 2.05–2.13 Å. There are seven inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 1-coordinate geometry to three O2- atoms. There are one shorter (2.26 Å) and two longer (2.54 Å) La–O bond lengths. 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 2.35–2.50 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 2.41–3.00 Å. In the fourth 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 2.37–2.65 Å. In the fifth La3+ site, La3+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of La–O bond distances ranging from 2.24–3.06 Å. In the sixth La3+ site, La3+ is bonded in a 12-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.90 Å. In the seventh 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 2.38–2.52 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 20–33°. There are a spread of Nb–O bond distances ranging from 2.00–2.04 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 22–32°. There are four shorter (2.01 Å) and two longer (2.03 Å) Nb–O bond lengths. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 19–33°. There are a spread of Nb–O bond distances ranging from 1.97–2.05 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Mg2+, one La3+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, one La3+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Mg2+, one La3+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Mg2+, two La3+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two La3+, and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two La3+, and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one La3+, and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three La3+, and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and four La3+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one La3+, and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and two La3+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and three La3+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and three La3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+, two La3+, and one Nb5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Mg2+, and one Nb5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one La3+, and one Nb5+ atom.

36 MATERIALS SCIENCE↗