Title: Materials Data on La7SmMn7CuO20 by Materials Project

Abstract

SmLa7Mn7CuO20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.27–2.90 Å. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.83 Å. In the third Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.80 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.28–2.79 Å. There are twenty-eight 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 2.34–2.95 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 2.35–2.91 Å. In the third La3+ site, La3+ is bondedmore » in a 5-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.99 Å. In the fourth La3+ site, La3+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.96 Å. In the fifth 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 2.29–2.80 Å. In the sixth La3+ site, La3+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.97 Å. In the seventh 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 2.35–2.95 Å. In the eighth 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 2.35–2.91 Å. In the ninth 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 2.32–2.57 Å. In the tenth 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 2.35–2.91 Å. In the eleventh La3+ site, La3+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.98 Å. In the twelfth 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 2.34–2.92 Å. In the thirteenth 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 2.32–2.83 Å. In the fourteenth 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 2.28–2.78 Å. In the fifteenth La3+ site, La3+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.96 Å. In the sixteenth 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 2.35–2.95 Å. In the seventeenth 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 2.31–2.76 Å. In the eighteenth La3+ site, La3+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.98 Å. In the nineteenth 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 2.35–2.95 Å. In the twentieth La3+ site, La3+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.97 Å. In the twenty-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 2.35–2.94 Å. In the twenty-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 2.34–2.94 Å. In the twenty-third La3+ site, La3+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.97 Å. In the twenty-fourth 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 2.30–2.82 Å. In the twenty-fifth La3+ site, La3+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.97 Å. In the twenty-sixth 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 2.31–2.86 Å. In the twenty-seventh La3+ site, La3+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.99 Å. In the twenty-eighth 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 2.33–2.83 Å. There are twenty-eight inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–23°. There are a spread of Mn–O bond distances ranging from 2.06–2.34 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Mn–O bond distances ranging from 2.06–2.34 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–23°. There are a spread of Mn–O bond distances ranging from 2.06–2.34 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with three MnO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–23°. There are a spread of Mn–O bond distances ranging from 2.05–2.39 Å. In the fifth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–23°. There are a spread of Mn–O bond distances ranging from 2.06–2.35 Å. In the sixth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with three CuO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–21°. There are a spread of Mn–O bond distances ranging from 2.07–2.35 Å. In the seventh Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–22°. There are a spread of Mn–O bond distances ranging from 2.06–2.34 Å. In the eighth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with three CuO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–21°. There are a spread of Mn–O bond distances ranging from 2.07–2.33 Å. In the ninth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–23°. There are a spread of Mn–O bond distances ranging from 2.07–2.30 Å. In the tenth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with three CuO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–17°. There are a spread of Mn–O bond distances ranging from 2.05–2.32 Å. In the eleventh Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Mn–O bond distances ranging from 2.06–2.30 Å. In the twelfth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–22°. There are a spread of Mn–O bond distances ranging from 2.06–2.34 Å. In the thirteenth Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–60°. There are a spread of Mn–O bond distances ranging from 1.98–2.12 Å. In the fourteenth Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two MnO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Mn–O bond distances ranging from 2.03–2.13 Å. In the fifteenth Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Mn–O bond distances ranging from 1.99–2.12 Å. In the sixteenth Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two MnO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Mn–O bond distances ranging from 2.02–2.13 Å. In the seventeenth Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Mn–O bond distances ranging from 1.99–2.13 Å. In the eighteenth Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two MnO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Mn–O bond distances ranging from 2.02–2.14 Å. In the nineteenth Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two MnO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of Mn–O bond distances ranging from 2.02–2.15 Å. In the twentieth Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Mn–O bond distances ranging from 1.99–2.13 Å. In the twenty-first Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two MnO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Mn–O bond distances ranging from 2.02–2.13 Å. In the twenty-second Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two MnO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of« less

Authors:

The Materials Project

Publication Date:

Tue Jun 05 00:00:00 EDT 2018

Other Number(s):

mp-1076513

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; La7SmMn7CuO20; Cu-La-Mn-O-Sm

OSTI Identifier:

1475625

DOI:

https://doi.org/10.17188/1475625