DOI: 10.17188/1678067
title: Materials Data on NaCa2La7Mn10O30 by Materials Project

description: NaCa2La7Mn10O30 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.98 Å. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.93 Å. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.94 Å. In the second Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.94 Å. In the third Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.88 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.95 Å. There are fourteen inequivalent La3+ sites. In the first 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 2.35–2.94 Å. In the second 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 2.39–2.83 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 2.41–2.78 Å. In the fourth 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 2.37–2.88 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 2.39–2.83 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 2.40–2.80 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 2.36–3.00 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 2.40–2.80 Å. In the ninth La3+ site, La3+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.87 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 2.37–2.87 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 2.35–2.94 Å. In the twelfth La3+ site, La3+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.89 Å. In the thirteenth La3+ site, La3+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.89 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 2.39–2.89 Å. There are twenty inequivalent Mn+3.40+ sites. In the first Mn+3.40+ site, Mn+3.40+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 17–23°. There are a spread of Mn–O bond distances ranging from 1.95–2.03 Å. In the second Mn+3.40+ site, Mn+3.40+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 19–23°. There are a spread of Mn–O bond distances ranging from 1.98–2.03 Å. In the third Mn+3.40+ site, Mn+3.40+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–22°. There are a spread of Mn–O bond distances ranging from 1.98–2.02 Å. In the fourth Mn+3.40+ site, Mn+3.40+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–23°. There are a spread of Mn–O bond distances ranging from 1.96–2.04 Å. In the fifth Mn+3.40+ site, Mn+3.40+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–22°. There are a spread of Mn–O bond distances ranging from 1.97–2.03 Å. In the sixth Mn+3.40+ site, Mn+3.40+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–22°. There are a spread of Mn–O bond distances ranging from 1.97–2.02 Å. In the seventh Mn+3.40+ site, Mn+3.40+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 19–23°. There are a spread of Mn–O bond distances ranging from 1.95–2.03 Å. In the eighth Mn+3.40+ site, Mn+3.40+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–22°. There are a spread of Mn–O bond distances ranging from 1.98–2.02 Å. In the ninth Mn+3.40+ site, Mn+3.40+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 17–23°. There are a spread of Mn–O bond distances ranging from 1.97–2.00 Å. In the tenth Mn+3.40+ site, Mn+3.40+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–23°. There are a spread of Mn–O bond distances ranging from 1.98–2.03 Å. In the eleventh Mn+3.40+ site, Mn+3.40+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 17–23°. There are a spread of Mn–O bond distances ranging from 1.95–2.03 Å. In the twelfth Mn+3.40+ site, Mn+3.40+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 11–23°. There are a spread of Mn–O bond distances ranging from 1.91–2.07 Å. In the thirteenth Mn+3.40+ site, Mn+3.40+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 11–23°. There are a spread of Mn–O bond distances ranging from 1.95–2.00 Å. In the fourteenth Mn+3.40+ site, Mn+3.40+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–25°. There are a spread of Mn–O bond distances ranging from 1.92–2.06 Å. In the fifteenth Mn+3.40+ site, Mn+3.40+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–22°. There are a spread of Mn–O bond distances ranging from 1.93–2.04 Å. In the sixteenth Mn+3.40+ site, Mn+3.40+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–25°. There are a spread of Mn–O bond distances ranging from 1.95–2.04 Å. In the seventeenth Mn+3.40+ site, Mn+3.40+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 17–21°. There are a spread of Mn–O bond distances ranging from 1.96–2.02 Å. In the eighteenth Mn+3.40+ site, Mn+3.40+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–23°. There are a spread of Mn–O bond distances ranging from 1.98–2.00 Å. In the nineteenth Mn+3.40+ site, Mn+3.40+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–24°. There are a spread of Mn–O bond distances ranging from 1.96–2.01 Å. In the twentieth Mn+3.40+ site, Mn+3.40+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 17–23°. There are a spread of Mn–O bond distances ranging from 1.96–2.00 Å. There are sixty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.40+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.40+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.40+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent La3+, and two Mn+3.40+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.40+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, two La3+, and two Mn+3.40+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.40+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.40+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.40+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.40+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.40+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.40+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.40+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.40+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.40+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.40+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.40+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.40+ atoms. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.40+ atoms. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.40+ atoms. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.40+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.40+ atoms. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent La3+, and two Mn+3.40+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.40+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn+3.40+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.40+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, two La3+, and two Mn+3.40+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.40+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.40+ atoms. In the thirtieth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn+3.40+ atoms. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two La3+, and two Mn+3.40+ atoms. In the thirty-second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one La3+, and two Mn+3.40+ atoms. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two equivalent La3+, and two Mn+3.40+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent La3+, and two Mn+3.40+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, two La3+, and two Mn