Title: Materials Data on Co2(GeSe)3 by Materials Project

Abstract

Co2(GeSe)3 is Hausmannite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are four inequivalent Co sites. In the first Co site, Co is bonded to three equivalent Ge and three equivalent Se atoms to form CoGe3Se3 octahedra that share corners with six equivalent CoGe3Se3 octahedra, corners with six GeCo2Se2 tetrahedra, and corners with six SeCo2Ge2 tetrahedra. The corner-sharing octahedra tilt angles range from 52–58°. All Co–Ge bond lengths are 2.35 Å. All Co–Se bond lengths are 2.37 Å. In the second Co site, Co is bonded to three equivalent Ge and three equivalent Se atoms to form CoGe3Se3 octahedra that share corners with six equivalent CoGe3Se3 octahedra, corners with six GeCo2Se2 tetrahedra, and corners with six SeCo2Ge2 tetrahedra. The corner-sharing octahedra tilt angles range from 51–58°. All Co–Ge bond lengths are 2.35 Å. All Co–Se bond lengths are 2.36 Å. In the third Co site, Co is bonded to three Ge and three Se atoms to form CoGe3Se3 octahedra that share corners with six CoGe3Se3 octahedra, corners with six GeCo2Se2 tetrahedra, and corners with six SeCo2Ge2 tetrahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are two shorter (2.33 Å) and one longermore » (2.35 Å) Co–Ge bond lengths. There are a spread of Co–Se bond distances ranging from 2.37–2.41 Å. In the fourth Co site, Co is bonded to three Ge and three Se atoms to form CoGe3Se3 octahedra that share corners with six CoGe3Se3 octahedra, corners with six GeCo2Se2 tetrahedra, and corners with six SeCo2Ge2 tetrahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are one shorter (2.32 Å) and two longer (2.34 Å) Co–Ge bond lengths. There are a spread of Co–Se bond distances ranging from 2.37–2.40 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded to two Co and two Se atoms to form distorted GeCo2Se2 tetrahedra that share corners with four CoGe3Se3 octahedra, corners with four GeCo2Se2 tetrahedra, corners with six SeCo2Ge2 tetrahedra, and an edgeedge with one GeCo2Se2 tetrahedra. The corner-sharing octahedra tilt angles range from 70–71°. There are one shorter (2.57 Å) and one longer (2.75 Å) Ge–Se bond lengths. In the second Ge site, Ge is bonded to two Co and two Se atoms to form distorted GeCo2Se2 tetrahedra that share corners with four CoGe3Se3 octahedra, corners with four GeCo2Se2 tetrahedra, corners with six SeCo2Ge2 tetrahedra, and an edgeedge with one GeCo2Se2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–72°. There are one shorter (2.58 Å) and one longer (2.74 Å) Ge–Se bond lengths. In the third Ge site, Ge is bonded to two Co and two Se atoms to form distorted GeCo2Se2 tetrahedra that share corners with four CoGe3Se3 octahedra, corners with four GeCo2Se2 tetrahedra, corners with six SeCo2Ge2 tetrahedra, and an edgeedge with one GeCo2Se2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–72°. There are one shorter (2.58 Å) and one longer (2.73 Å) Ge–Se bond lengths. In the fourth Ge site, Ge is bonded to two Co and two Se atoms to form distorted GeCo2Se2 tetrahedra that share corners with four CoGe3Se3 octahedra, corners with four GeCo2Se2 tetrahedra, corners with six SeCo2Ge2 tetrahedra, and an edgeedge with one GeCo2Se2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–71°. There are one shorter (2.58 Å) and one longer (2.74 Å) Ge–Se bond lengths. There are four inequivalent Se sites. In the first Se site, Se is bonded to two Co and two Ge atoms to form distorted SeCo2Ge2 tetrahedra that share corners with four CoGe3Se3 octahedra, corners with four SeCo2Ge2 tetrahedra, corners with six GeCo2Se2 tetrahedra, and an edgeedge with one SeCo2Ge2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–74°. In the second Se site, Se is bonded to two Co and two Ge atoms to form distorted SeCo2Ge2 tetrahedra that share corners with four CoGe3Se3 octahedra, corners with four SeCo2Ge2 tetrahedra, corners with six GeCo2Se2 tetrahedra, and an edgeedge with one SeCo2Ge2 tetrahedra. The corner-sharing octahedra tilt angles range from 70–74°. In the third Se site, Se is bonded to two Co and two Ge atoms to form distorted SeCo2Ge2 tetrahedra that share corners with four CoGe3Se3 octahedra, corners with four SeCo2Ge2 tetrahedra, corners with six GeCo2Se2 tetrahedra, and an edgeedge with one SeCo2Ge2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–73°. In the fourth Se site, Se is bonded to two Co and two Ge atoms to form distorted SeCo2Ge2 tetrahedra that share corners with four CoGe3Se3 octahedra, corners with four SeCo2Ge2 tetrahedra, corners with six GeCo2Se2 tetrahedra, and an edgeedge with one SeCo2Ge2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–73°.« less

Authors:

The Materials Project

Publication Date:

Thu Jul 23 00:00:00 EDT 2020

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)

Contributing Org.:

MIT; UC Berkeley; Duke; U Louvain

OSTI Identifier:

1262803

Report Number(s):

mp-5094

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Resource Type:

Data

Resource Relation:

Related Information: https://materialsproject.org/citing

Country of Publication:

United States

Language:

English

Subject:

36 MATERIALS SCIENCE; crystal structure; Co2(GeSe)3; Co-Ge-Se