Title: Materials Data on MnNb4(CS2)2 by Materials Project

Abstract

Nb4Mn(CS2)2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to three C4- and three S2- atoms to form NbC3S3 octahedra that share corners with three equivalent NbC3S3 octahedra, corners with four equivalent MnS6 octahedra, and edges with nine NbC3S3 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. There are one shorter (2.20 Å) and two longer (2.26 Å) Nb–C bond lengths. There are two shorter (2.54 Å) and one longer (2.59 Å) Nb–S bond lengths. In the second Nb+3.50+ site, Nb+3.50+ is bonded to three C4- and three S2- atoms to form NbC3S3 octahedra that share corners with two equivalent MnS6 octahedra, corners with three equivalent NbC3S3 octahedra, edges with nine NbC3S3 octahedra, and a faceface with one MnS6 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. There are two shorter (2.23 Å) and one longer (2.28 Å) Nb–C bond lengths. There are one shorter (2.55 Å) and two longer (2.59 Å) Nb–S bond lengths. Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with twelve NbC3S3 octahedra, edges with two equivalent MnS6 octahedra, and facesmore » with two equivalent NbC3S3 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are two shorter (2.46 Å) and four longer (2.50 Å) Mn–S bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Nb+3.50+ atoms to form CNb6 octahedra that share corners with six equivalent SMnNb3 trigonal pyramids, edges with six CNb6 octahedra, and edges with two equivalent SMnNb3 trigonal pyramids. In the second C4- site, C4- is bonded to six Nb+3.50+ atoms to form CNb6 octahedra that share edges with six CNb6 octahedra and edges with four equivalent SMnNb3 trigonal pyramids. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Nb+3.50+ and two equivalent Mn2+ atoms. In the second S2- site, S2- is bonded to three Nb+3.50+ and one Mn2+ atom to form distorted SMnNb3 trigonal pyramids that share corners with three equivalent CNb6 octahedra, corners with three equivalent SMnNb3 trigonal pyramids, and edges with three CNb6 octahedra. The corner-sharing octahedra tilt angles range from 11–12°.« less

Authors:

The Materials Project

Publication Date:

Sat May 02 00:00:00 EDT 2020

Other Number(s):

mp-1221653

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; MnNb4(CS2)2; C-Mn-Nb-S

OSTI Identifier:

1731425

DOI:

https://doi.org/10.17188/1731425