Title: Materials Data on NaPr2Ti2MnO9 by Materials Project

Abstract

NaPr2Ti2MnO9 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.78 Å. In the second Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–3.06 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.86 Å. In the fourth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.91 Å. There are eight inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.82 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.81 Å. In the thirdmore » Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.85 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.76 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.78 Å. In the sixth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.78 Å. In the seventh Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.65 Å. In the eighth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.62 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–30°. There are a spread of Ti–O bond distances ranging from 1.85–2.31 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–30°. There are a spread of Ti–O bond distances ranging from 1.90–2.12 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–31°. There are a spread of Ti–O bond distances ranging from 1.91–2.10 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–31°. There are a spread of Ti–O bond distances ranging from 1.86–2.30 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Ti–O bond distances ranging from 1.90–2.10 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–29°. There are a spread of Ti–O bond distances ranging from 1.90–2.11 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–31°. There are a spread of Ti–O bond distances ranging from 1.88–2.19 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–30°. There are a spread of Ti–O bond distances ranging from 1.86–2.20 Å. There are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Mn–O bond distances ranging from 1.94–2.22 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–29°. There are a spread of Mn–O bond distances ranging from 1.94–2.22 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–30°. There are a spread of Mn–O bond distances ranging from 1.95–2.21 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–30°. There are a spread of Mn–O bond distances ranging from 1.96–2.21 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Na1+, one Pr3+, one Ti4+, and one Mn3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Na1+, one Pr3+, one Ti4+, and one Mn3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Na1+, one Pr3+, and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Pr3+, one Ti4+, and one Mn3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Pr3+, and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Pr3+, one Ti4+, and one Mn3+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Pr3+, one Ti4+, and one Mn3+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Pr3+, one Ti4+, and one Mn3+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Pr3+, and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Pr3+, one Ti4+, and one Mn3+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Pr3+, one Ti4+, and one Mn3+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three Pr3+, one Ti4+, and one Mn3+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Pr3+, one Ti4+, and one Mn3+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Pr3+, and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Pr3+, and two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+, one Ti4+, and one Mn3+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+, one Ti4+, and one Mn3+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Pr3+, and two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Pr3+, and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Pr3+, one Ti4+, and one Mn3+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Pr3+, one Ti4+, and one Mn3+ atom. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Pr3+, and two Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Pr3+, one Ti4+, and one Mn3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Pr3+, one Ti4+, and one Mn3+ atom. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Pr3+, one Ti4+, and one Mn3+ atom. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Pr3+, one Ti4+, and one Mn3+ atom. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Pr3+, and two Ti4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Pr3+, one Ti4+, and one Mn3+ atom. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Pr3+, one Ti4+, and one Mn3+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Pr3+, one Ti4+, and one Mn3+ atom. In the thirty-first O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Pr3+, and two Ti4+ atoms. In the thirty-second O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Pr3+, and two Ti4+ atoms. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Pr3+, one Ti4+, and one Mn3+ atom. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+, one Ti4+, and one Mn3+ atom. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+, one Ti4+, and one Mn3+ atom. In the thirty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Pr3+ and two Ti4+ atoms.« less

Authors:

The Materials Project

Publication Date:

2020-04-29

Other Number(s):

mp-1173503

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; NaPr2Ti2MnO9; Mn-Na-O-Pr-Ti

OSTI Identifier:

1704931

DOI:

https://doi.org/10.17188/1704931