Title: Materials Data on Sr20FeCo9(MoO6)10 by Materials Project

Abstract

Sr20FeCo9(MoO6)10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, faces with three CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–3.04 Å. In the second Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–3.06 Å. In the third Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.65–3.06 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share cornersmore » with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, faces with three CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–3.05 Å. In the fifth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, faces with three CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–3.05 Å. In the sixth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–3.05 Å. In the seventh Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–3.05 Å. In the eighth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–3.06 Å. In the ninth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.66–3.05 Å. In the tenth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, faces with three CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–3.03 Å. There are five inequivalent Mo sites. In the first Mo site, Mo is bonded to six O atoms to form MoO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Mo–O bond distances ranging from 1.93–1.99 Å. In the second Mo site, Mo is bonded to six O atoms to form MoO6 octahedra that share corners with six CoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Mo–O bond distances ranging from 1.93–1.96 Å. In the third Mo site, Mo is bonded to six O atoms to form MoO6 octahedra that share corners with six CoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Mo–O bond distances ranging from 1.93–1.96 Å. In the fourth Mo site, Mo is bonded to six O atoms to form MoO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Mo–O bond distances ranging from 1.94–2.03 Å. In the fifth Mo site, Mo is bonded to six O atoms to form MoO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Mo–O bond distances ranging from 1.93–1.98 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are two shorter (2.02 Å) and four longer (2.05 Å) Fe–O bond lengths. There are five inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Co–O bond distances ranging from 2.05–2.10 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Co–O bond distances ranging from 2.07–2.10 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Co–O bond distances ranging from 2.07–2.10 Å. In the fourth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are two shorter (2.07 Å) and four longer (2.09 Å) Co–O bond lengths. In the fifth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Co–O bond distances ranging from 2.05–2.11 Å. There are thirty inequivalent O sites. In the first O site, O is bonded to four Sr, one Mo, and one Co atom to form a mixture of distorted edge and corner-sharing OSr4CoMo octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O site, O is bonded to four Sr, one Mo, and one Co atom to form a mixture of distorted edge and corner-sharing OSr4CoMo octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O site, O is bonded to four Sr, one Mo, and one Co atom to form a mixture of distorted edge and corner-sharing OSr4CoMo octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fourth O site, O is bonded to four Sr, one Mo, and one Co atom to form a mixture of distorted edge and corner-sharing OSr4CoMo octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fifth O site, O is bonded to four Sr, one Mo, and one Fe atom to form a mixture of distorted edge and corner-sharing OSr4FeMo octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the sixth O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the seventh O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the eighth O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the ninth O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the tenth O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Fe atom. In the eleventh O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Fe atom. In the twelfth O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the thirteenth O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the fourteenth O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the fifteenth O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the sixteenth O site, O is bonded to four Sr, one Mo, and one Co atom to form a mixture of distorted edge and corner-sharing OSr4CoMo octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the seventeenth O site, O is bonded to four Sr, one Mo, and one Co atom to form a mixture of distorted edge and corner-sharing OSr4CoMo octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the eighteenth O site, O is bonded to four Sr, one Mo, and one Co atom to form a mixture of distorted edge and corner-sharing OSr4CoMo octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the nineteenth O site, O is bonded to four Sr, one Mo, and one Co atom to form a mixture of distorted edge and corner-sharing OSr4CoMo octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the twentieth O site, O is bonded to four Sr, one Mo, and one Co atom to form a mixture of distorted edge and corner-sharing OSr4CoMo octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the twenty-first O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the twenty-second O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the twenty-third O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the twenty-fourth O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the twenty-fifth O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the twenty-sixth O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the twenty-seventh O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the twenty-eighth O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the twenty-ninth O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the thirtieth O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom.« less

Authors:

The Materials Project

Publication Date:

Thu Jun 04 00:00:00 EDT 2020

Other Number(s):

mp-706242

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; Sr20FeCo9(MoO6)10; Co-Fe-Mo-O-Sr

OSTI Identifier:

1286128

DOI:

https://doi.org/10.17188/1286128