Title: Materials Data on Mn27Nb13O60 by Materials Project

Abstract

Nb13Mn27O60 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with three equivalent NbO6 octahedra and corners with three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–51°. There are a spread of Nb–O bond distances ranging from 1.86–2.33 Å. In the second Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 31–46°. There are a spread of Nb–O bond distances ranging from 1.92–2.17 Å. In the third Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of Nb–O bond distances ranging from 2.02–2.12 Å. In the fourth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 34–40°. There are a spread of Nb–O bond distances ranging from 2.01–2.13 Å. In the fifth Nb site, Nb is bonded to six O atoms to form corner-sharingmore » NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–39°. There are a spread of Nb–O bond distances ranging from 2.02–2.13 Å. In the sixth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of Nb–O bond distances ranging from 2.02–2.12 Å. In the seventh Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of Nb–O bond distances ranging from 2.02–2.12 Å. In the eighth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–48°. There are a spread of Nb–O bond distances ranging from 1.93–2.19 Å. In the ninth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with three equivalent NbO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 33–63°. There are a spread of Nb–O bond distances ranging from 1.85–2.37 Å. In the tenth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with nine MnO6 octahedra, edges with two equivalent MnO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–63°. There are a spread of Nb–O bond distances ranging from 1.92–2.17 Å. In the eleventh Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with nine MnO6 octahedra, edges with three MnO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–62°. There are a spread of Nb–O bond distances ranging from 1.91–2.18 Å. In the twelfth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with eight MnO6 octahedra, a cornercorner with one MnO6 pentagonal pyramid, an edgeedge with one MnO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. There are a spread of Nb–O bond distances ranging from 1.91–2.23 Å. In the thirteenth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six MnO6 octahedra, corners with two equivalent MnO6 pentagonal pyramids, and a faceface with one MnO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 35–46°. There are a spread of Nb–O bond distances ranging from 1.93–2.12 Å. There are twenty-seven inequivalent Mn sites. In the first Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.04–2.40 Å. In the second Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.13–2.35 Å. In the third Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.09–2.38 Å. In the fourth Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.13–2.34 Å. In the fifth Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.14–2.34 Å. In the sixth Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.10–2.39 Å. In the seventh Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.12–2.34 Å. In the eighth Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.00–2.43 Å. In the ninth Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with six NbO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 33–66°. There are a spread of Mn–O bond distances ranging from 2.06–2.42 Å. In the tenth Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.06–2.42 Å. In the eleventh Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share corners with nine MnO6 octahedra, edges with three NbO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–66°. There are a spread of Mn–O bond distances ranging from 1.99–2.30 Å. In the twelfth Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share corners with three MnO6 octahedra, corners with six NbO6 octahedra, edges with three MnO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–66°. There are a spread of Mn–O bond distances ranging from 2.11–2.37 Å. In the thirteenth Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share corners with three NbO6 octahedra, corners with three equivalent MnO6 octahedra, edges with three MnO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Mn–O bond distances ranging from 2.12–2.27 Å. In the fourteenth Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share corners with nine MnO6 octahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent NbO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–67°. There are a spread of Mn–O bond distances ranging from 2.02–2.30 Å. In the fifteenth Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with six MnO6 octahedra, edges with three MnO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–67°. There are a spread of Mn–O bond distances ranging from 2.09–2.32 Å. In the sixteenth Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share corners with three NbO6 octahedra, corners with six MnO6 octahedra, edges with three MnO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–62°. There are a spread of Mn–O bond distances ranging from 2.14–2.30 Å. In the seventeenth Mn site, Mn is bonded to six O atoms to form a mixture of face, edge, and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–64°. There are a spread of Mn–O bond distances ranging from 2.02–2.11 Å. In the eighteenth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with nine MnO6 octahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent MnO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–67°. There are a spread of Mn–O bond distances ranging from 2.03–2.20 Å. In the nineteenth Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with five MnO6 octahedra, edges with three MnO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–61°. There are a spread of Mn–O bond distances ranging from 2.03–2.32 Å. In the twentieth Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with eight MnO6 octahedra, edges with three MnO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–60°. There are a spread of Mn–O bond distances ranging from 2.12–2.25 Å. In the twenty-first Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.08–2.39 Å. In the twenty-second Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six NbO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent MnO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Mn–O bond distances ranging from 2.10–2.30 Å. In the twenty-third Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four MnO6 octahedra, edges with three MnO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 46–64°. There are a spread of Mn–O bond distances ranging from 2.08–2.26 Å. In the twenty-fourth Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.02–2.66 Å. In the twenty-fifth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six NbO6 octahedra and an edgeedge with one MnO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 32–51°. There are a spread of Mn–O bond distances ranging from 2.03–2.32 Å. In the twenty-sixth Mn site, Mn is bonded to six O atoms to form distorted MnO6 pentagonal pyramids that share corners with three NbO6 octahedra, edges with three MnO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Mn–O bond distances ranging from 2.12–2.33 Å. In the twenty-seventh Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.00–2.60 Å. There are sixty inequivalent O sites. In the first O site, O is bonded in a distorted see-saw-like geometry to two Nb and two Mn atoms. In the second O site, O is bonded in a distorted see-saw-like geometry to two Nb and two Mn atoms. In the third O site, O is bonded to two Nb and two Mn atoms to form distorted edge-sharing OMn2Nb2 trigonal pyramids. In the fourth O site, O is bonded in a distorted see-saw-like geometry to two Nb and two Mn atoms. In the fifth O site, O is bonded in a distorted see-saw-like geometry to two Nb and two Mn atoms. In the sixth O site, O is bonded in a distorted see-saw-like geometry to two Nb and two Mn atoms. In the seventh O site, O is bonded in a 4-coordinate geometry to two Nb and two Mn atoms. In the eighth O site, O is bonded in a distorted see-saw-like geometry to two Nb and two Mn atoms. In the ninth O site, O is bonded in a distorted see-saw-like geometry to two Nb and two Mn atoms. In the tenth O site, O is bonded in a distorted see-saw-like geometry to two Nb and two Mn atoms. In the eleventh O site, O is bonded in a distorted see-saw-like geometry to two Nb and two Mn atoms.« less

Authors:

The Materials Project

Publication Date:

Fri Jun 05 00:00:00 EDT 2020

Other Number(s):

mp-706836

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; Mn27Nb13O60; Mn-Nb-O

OSTI Identifier:

1286266

DOI:

https://doi.org/10.17188/1286266