Title: Materials Data on Ca6Nd6ScMn11O36 by Materials Project

Abstract

Ca6Nd6ScMn11O36 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six 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 2.35–2.87 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 2.37–2.77 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 2.35–2.83 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 2.35–2.87 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 2.35–2.84 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 2.36–2.76 Å. There are six inequivalent Nd3+ sites. In the firstmore » Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.93 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 2.37–2.74 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 2.36–2.88 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 2.37–2.74 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 2.36–2.87 Å. In the sixth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.94 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 24–28°. There are four shorter (2.07 Å) and two longer (2.08 Å) Sc–O bond lengths. There are eleven inequivalent Mn+3.55+ sites. In the first Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one ScO6 octahedra and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–30°. There are a spread of Mn–O bond distances ranging from 1.91–2.02 Å. In the second Mn+3.55+ site, Mn+3.55+ 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 third Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one ScO6 octahedra and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–30°. There are a spread of Mn–O bond distances ranging from 1.91–2.02 Å. In the fourth Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–29°. There are a spread of Mn–O bond distances ranging from 1.94–2.05 Å. In the fifth Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are a spread of Mn–O bond distances ranging from 1.96–2.00 Å. In the sixth Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–30°. There are a spread of Mn–O bond distances ranging from 1.94–2.05 Å. In the seventh Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO6 octahedra and corners with four equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 26–28°. There are a spread of Mn–O bond distances ranging from 1.92–2.05 Å. In the eighth Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 24–29°. There are a spread of Mn–O bond distances ranging from 1.94–2.00 Å. In the ninth Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 24–30°. There are a spread of Mn–O bond distances ranging from 1.94–1.99 Å. In the tenth Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 24–30°. There are a spread of Mn–O bond distances ranging from 1.97–2.00 Å. In the eleventh Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 24–30°. There are a spread of Mn–O bond distances ranging from 1.96–2.00 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Mn+3.55+ atoms to form distorted corner-sharing OCa2Mn2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+, one Sc3+, and one Mn+3.55+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Nd3+, and two Mn+3.55+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, and two Mn+3.55+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, and two Mn+3.55+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, and two Mn+3.55+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Nd3+, one Sc3+, and one Mn+3.55+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, and two Mn+3.55+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.55+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three Nd3+, one Sc3+, and one Mn+3.55+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Nd3+, and two Mn+3.55+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, and two Mn+3.55+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, and two Mn+3.55+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, and two Mn+3.55+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, and two Mn+3.55+ atoms. In the sixteenth O2- site, O2- is bonded to two Ca2+ and two Mn+3.55+ atoms to form distorted corner-sharing OCa2Mn2 tetrahedra. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Nd3+, and two Mn+3.55+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Mn+3.55+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Mn+3.55+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Nd3+, and two Mn+3.55+ atoms. In the twenty-first O2- site, O2- is bonded to two Ca2+ and two Mn+3.55+ atoms to form distorted corner-sharing OCa2Mn2 tetrahedra. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, and two Mn+3.55+ atoms. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.55+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, and two Mn+3.55+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, and two Mn+3.55+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Nd3+, one Sc3+, and one Mn+3.55+ atom. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, and two Mn+3.55+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, and two Mn+3.55+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, and two Mn+3.55+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to three Nd3+, one Sc3+, and one Mn+3.55+ atom. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Nd3+, and two Mn+3.55+ atoms. In the thirty-second O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, and two Mn+3.55+ atoms. In the thirty-third O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, and two Mn+3.55+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+, one Sc3+, and one Mn+3.55+ atom. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Nd3+, and two Mn+3.55+ atoms. In the thirty-sixth O2- site, O2- is bonded to two Ca2+ and two Mn+3.55+ atoms to form distorted corner-sharing OCa2Mn2 tetrahedra.« less

Authors:

The Materials Project

Publication Date:

2020-08-03

Other Number(s):

mp-698723

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; Ca6Nd6ScMn11O36; Ca-Mn-Nd-O-Sc

OSTI Identifier:

1285441

DOI:

https://doi.org/10.17188/1285441