DOI: 10.17188/1285452
title: Materials Data on Ca5Nd5Mn9CrO30 by Materials Project

description: Ca5Nd5CrMn9O30 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.80 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.78 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.85 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.82 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.79 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.82 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.76 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.85 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.80 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.79 Å. There are ten inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.71 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.78 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.78 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.79 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.71 Å. In the sixth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.72 Å. In the seventh Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.76 Å. In the eighth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.71 Å. In the ninth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.78 Å. In the tenth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.83 Å. There are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 24–28°. There are a spread of Cr–O bond distances ranging from 1.98–2.03 Å. In the second Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–30°. There are a spread of Cr–O bond distances ranging from 1.97–2.04 Å. There are eighteen inequivalent Mn+3.22+ sites. In the first Mn+3.22+ site, Mn+3.22+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–28°. There are a spread of Mn–O bond distances ranging from 1.93–2.02 Å. In the second Mn+3.22+ site, Mn+3.22+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Mn–O bond distances ranging from 1.92–2.03 Å. In the third Mn+3.22+ site, Mn+3.22+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–27°. There are a spread of Mn–O bond distances ranging from 1.95–2.00 Å. In the fourth Mn+3.22+ site, Mn+3.22+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 24–26°. There is four shorter (1.97 Å) and two longer (1.98 Å) Mn–O bond length. In the fifth Mn+3.22+ site, Mn+3.22+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 24–26°. There are a spread of Mn–O bond distances ranging from 1.97–2.00 Å. In the sixth Mn+3.22+ site, Mn+3.22+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO6 octahedra and corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–27°. There are a spread of Mn–O bond distances ranging from 1.94–2.00 Å. In the seventh Mn+3.22+ site, Mn+3.22+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO6 octahedra and corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–28°. There are a spread of Mn–O bond distances ranging from 1.92–2.01 Å. In the eighth Mn+3.22+ site, Mn+3.22+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–28°. There are a spread of Mn–O bond distances ranging from 1.93–2.03 Å. In the ninth Mn+3.22+ site, Mn+3.22+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–28°. There are a spread of Mn–O bond distances ranging from 1.95–2.01 Å. In the tenth Mn+3.22+ site, Mn+3.22+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Mn–O bond distances ranging from 1.93–2.04 Å. In the eleventh Mn+3.22+ site, Mn+3.22+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–27°. There are a spread of Mn–O bond distances ranging from 1.95–1.99 Å. In the twelfth Mn+3.22+ site, Mn+3.22+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are a spread of Mn–O bond distances ranging from 1.97–2.00 Å. In the thirteenth Mn+3.22+ site, Mn+3.22+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–25°. There are a spread of Mn–O bond distances ranging from 1.96–1.98 Å. In the fourteenth Mn+3.22+ site, Mn+3.22+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one CrO6 octahedra and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–28°. There are a spread of Mn–O bond distances ranging from 1.92–2.01 Å. In the fifteenth Mn+3.22+ site, Mn+3.22+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one CrO6 octahedra and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 24–28°. There is three shorter (1.96 Å) and three longer (1.98 Å) Mn–O bond length. In the sixteenth Mn+3.22+ site, Mn+3.22+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two CrO6 octahedra and corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–30°. There are a spread of Mn–O bond distances ranging from 1.90–2.03 Å. In the seventeenth Mn+3.22+ site, Mn+3.22+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–25°. There are a spread of Mn–O bond distances ranging from 1.96–1.99 Å. In the eighteenth Mn+3.22+ site, Mn+3.22+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–28°. There are a spread of Mn–O bond distances ranging from 1.95–2.04 Å. There are sixty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Mn+3.22+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Nd3+, and two Mn+3.22+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Nd3+, and two Mn+3.22+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Mn+3.22+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Mn+3.22+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, and two Mn+3.22+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, and two Mn+3.22+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, and two Mn+3.22+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, one Cr6+, and one Mn+3.22+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, and two Mn+3.22+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, and two Mn+3.22+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, one Cr6+, and one Mn+3.22+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, and two Mn+3.22+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, and two Mn+3.22+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, and two Mn+3.22+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, and two Mn+3.22+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, and two Mn+3.22+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, and two Mn+3.22+ atoms. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, and two Mn+3.22+ atoms. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, and two Mn+3.22+ atoms. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+, one Cr6+, and one Mn+3.22+ atom. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, and two Mn+3.22+ atoms. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, and two Mn+3.22+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, one Cr6+, and one Mn+3.22+ atom. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, and two Mn+3.22+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Mn+3.22+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Nd3+, one Cr6+, and one Mn+3.22+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Ca2+, one Cr6+, and one Mn+3.22+ atom. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Nd3+, and two Mn+3.22+ atoms. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Mn+3.22+ atoms. In the thirty-first O2- site, O