Title: Materials Data on Ni5(Mo2As3)6 by Materials Project

Abstract

Ni5(Mo2As3)6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Mo+3.67+ sites. In the first Mo+3.67+ site, Mo+3.67+ is bonded to six As3- atoms to form MoAs6 octahedra that share corners with four equivalent NiAs6 octahedra, corners with eight MoAs6 octahedra, edges with four MoAs6 octahedra, a faceface with one MoAs6 octahedra, and a faceface with one NiAs6 octahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of Mo–As bond distances ranging from 2.55–2.64 Å. In the second Mo+3.67+ site, Mo+3.67+ is bonded to six As3- atoms to form distorted MoAs6 octahedra that share corners with four equivalent NiAs6 octahedra, corners with eight MoAs6 octahedra, edges with two equivalent NiAs6 octahedra, edges with four MoAs6 octahedra, a faceface with one MoAs6 octahedra, and a faceface with one NiAs6 octahedra. The corner-sharing octahedra tilt angles range from 40–61°. There are a spread of Mo–As bond distances ranging from 2.50–2.62 Å. In the third Mo+3.67+ site, Mo+3.67+ is bonded to six As3- atoms to form distorted MoAs6 octahedra that share corners with four equivalent NiAs6 octahedra, corners with eight MoAs6 octahedra, edges with two equivalent NiAs6 octahedra, edges with four equivalent MoAs6more » octahedra, a faceface with one MoAs6 octahedra, and a faceface with one NiAs6 octahedra. The corner-sharing octahedra tilt angles range from 40–61°. There are a spread of Mo–As bond distances ranging from 2.52–2.61 Å. In the fourth Mo+3.67+ site, Mo+3.67+ is bonded to six As3- atoms to form distorted MoAs6 octahedra that share corners with eight MoAs6 octahedra, edges with two equivalent NiAs6 octahedra, edges with four equivalent MoAs6 octahedra, and a faceface with one MoAs6 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of Mo–As bond distances ranging from 2.54–2.66 Å. In the fifth Mo+3.67+ site, Mo+3.67+ is bonded to six As3- atoms to form distorted MoAs6 octahedra that share corners with four equivalent NiAs6 octahedra, corners with eight MoAs6 octahedra, edges with two equivalent NiAs6 octahedra, edges with four MoAs6 octahedra, a faceface with one MoAs6 octahedra, and a faceface with one NiAs6 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of Mo–As bond distances ranging from 2.52–2.63 Å. In the sixth Mo+3.67+ site, Mo+3.67+ is bonded to six As3- atoms to form distorted MoAs6 octahedra that share corners with four equivalent NiAs6 octahedra, corners with eight MoAs6 octahedra, edges with two equivalent NiAs6 octahedra, edges with four MoAs6 octahedra, a faceface with one MoAs6 octahedra, and a faceface with one NiAs6 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of Mo–As bond distances ranging from 2.53–2.63 Å. There are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six As3- atoms to form NiAs6 octahedra that share corners with two equivalent NiAs6 octahedra, corners with eight MoAs6 octahedra, edges with two equivalent NiAs6 octahedra, edges with four MoAs6 octahedra, and faces with two MoAs6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are a spread of Ni–As bond distances ranging from 2.40–2.47 Å. In the second Ni2+ site, Ni2+ is bonded to six As3- atoms to form NiAs6 octahedra that share corners with four equivalent NiAs6 octahedra, corners with eight equivalent MoAs6 octahedra, edges with two equivalent NiAs6 octahedra, edges with four equivalent MoAs6 octahedra, and faces with two equivalent MoAs6 octahedra. The corner-sharing octahedra tilt angles range from 44–61°. There are two shorter (2.42 Å) and four longer (2.48 Å) Ni–As bond lengths. In the third Ni2+ site, Ni2+ is bonded to six As3- atoms to form NiAs6 octahedra that share corners with four NiAs6 octahedra, corners with eight MoAs6 octahedra, edges with two equivalent NiAs6 octahedra, edges with four MoAs6 octahedra, and faces with two MoAs6 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Ni–As bond distances ranging from 2.34–2.63 Å. There are nine inequivalent As3- sites. In the first As3- site, As3- is bonded in a 2-coordinate geometry to three Mo+3.67+ and two equivalent Ni2+ atoms. In the second As3- site, As3- is bonded in a 6-coordinate geometry to three Mo+3.67+ and three Ni2+ atoms. In the third As3- site, As3- is bonded in a 6-coordinate geometry to three Mo+3.67+ and three Ni2+ atoms. In the fourth As3- site, As3- is bonded in a 1-coordinate geometry to five Mo+3.67+ and one Ni2+ atom. In the fifth As3- site, As3- is bonded in a 1-coordinate geometry to five Mo+3.67+ and one Ni2+ atom. In the sixth As3- site, As3- is bonded in a 1-coordinate geometry to five Mo+3.67+ and one Ni2+ atom. In the seventh As3- site, As3- is bonded in a 5-coordinate geometry to four Mo+3.67+ and one As3- atom. The As–As bond length is 2.89 Å. In the eighth As3- site, As3- is bonded in a 2-coordinate geometry to four Mo+3.67+ and two equivalent Ni2+ atoms. In the ninth As3- site, As3- is bonded in a 2-coordinate geometry to four Mo+3.67+ and two equivalent Ni2+ atoms.« less

Publication Date:

Fri May 01 00:00:00 EDT 2020

Other Number(s):

mp-1220354

DOE Contract Number:  

AC02-05CH11231

Research Org.:

LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:

The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE; As-Mo-Ni; Ni5(Mo2As3)6; crystal structure

OSTI Identifier:

1697562

DOI:

https://doi.org/10.17188/1697562