Title: Materials Data on Sr11LaFe6(MoO6)6 by Materials Project

Abstract

Sr11LaFe6(MoO6)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–3.11 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- 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 FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–3.04 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.65–3.06 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces withmore » four SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.65–3.07 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three MoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–3.12 Å. In the sixth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.59–3.14 Å. In the seventh Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with ten SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three MoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.67–3.10 Å. In the eighth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–3.07 Å. In the ninth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with ten SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–3.17 Å. In the tenth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.66–3.14 Å. In the eleventh Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.59–3.17 Å. La3+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of La–O bond distances ranging from 2.43–3.05 Å. There are six inequivalent Mo+4.83+ sites. In the first Mo+4.83+ site, Mo+4.83+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four MoO6 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 2.00–2.08 Å. In the second Mo+4.83+ site, Mo+4.83+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four FeO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–16°. There are a spread of Mo–O bond distances ranging from 1.97–2.03 Å. In the third Mo+4.83+ site, Mo+4.83+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with five FeO6 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 1.93–2.04 Å. In the fourth Mo+4.83+ site, Mo+4.83+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six FeO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Mo–O bond distances ranging from 1.95–2.05 Å. In the fifth Mo+4.83+ site, Mo+4.83+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with five FeO6 octahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–16°. There are a spread of Mo–O bond distances ranging from 1.94–2.03 Å. In the sixth Mo+4.83+ site, Mo+4.83+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six FeO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–21°. There are a spread of Mo–O bond distances ranging from 1.94–2.04 Å. There are six inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO6 octahedra and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–21°. There are a spread of Fe–O bond distances ranging from 1.99–2.10 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four FeO6 octahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–20°. There are a spread of Fe–O bond distances ranging from 2.01–2.08 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five MoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–16°. There are a spread of Fe–O bond distances ranging from 1.98–2.09 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- 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 1–16°. There are a spread of Fe–O bond distances ranging from 1.99–2.10 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five MoO6 octahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–21°. There are a spread of Fe–O bond distances ranging from 1.98–2.12 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four MoO6 octahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–20°. There are a spread of Fe–O bond distances ranging from 1.96–2.09 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+ and two Fe3+ atoms to form distorted OSr4Fe2 octahedra that share corners with five OSr4FeMo octahedra and edges with two equivalent OSr4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mo+4.83+, and one Fe3+ atom. In the third O2- site, O2- is bonded to four Sr2+, one Mo+4.83+, and one Fe3+ atom to form distorted OSr4FeMo octahedra that share corners with four OSr4Mo2 octahedra and edges with two equivalent OSr4FeMo octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth O2- site, O2- is bonded to four Sr2+, one Mo+4.83+, and one Fe3+ atom to form distorted corner-sharing OSr4FeMo octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two equivalent La3+, one Mo+4.83+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded to four Sr2+ and two Mo+4.83+ atoms to form distorted OSr4Mo2 octahedra that share corners with four OSr4Mo2 octahedra and edges with two equivalent OSr3LaFe2 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+4.83+, and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mo+4.83+, and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mo+4.83+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one La3+, one Mo+4.83+, and one Fe3+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, one Mo+4.83+, and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mo+4.83+, and one Fe3+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Mo+4.83+ atoms. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mo+4.83+, and one Fe3+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mo+4.83+, and one Fe3+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one Mo+4.83+, and one Fe3+ atom. In the seventeenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mo+4.83+, and one Fe3+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one La3+, and two Fe3+ atoms. In the nineteenth O2- site, O2- is bonded to four Sr2+ and two Mo+4.83+ atoms to form distorted OSr4Mo2 octahedra that share corners with five OSr4Mo2 octahedra and edges with two equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the twentieth O2- site, O2- is bonded to four Sr2+, one Mo+4.83+, and one Fe3+ atom to form distorted OSr4FeMo octahedra that share corners with five OSr4Mo2 octahedra and edges with two equivalent OSr4FeMo octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mo+4.83+, and one Fe3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, one Mo+4.83+, and one Fe3+ atom. In the twenty-third O2- site, O2- is bonded to three Sr2+, one La3+, and two Fe3+ atoms to form distorted OSr3LaFe2 octahedra that share corners with four OSr3LaFe2 octahedra and edges with two equivalent OSr4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. In the twenty-fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mo+4.83+, and one Fe3+ atom. In the twenty-fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mo+4.83+, and one Fe3+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+4.83+, and one Fe3+ atom. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mo+4.83+, and one Fe3+ atom. In the twenty-eighth« less

Authors:

The Materials Project

Publication Date:

Wed Apr 29 00:00:00 EDT 2020

Other Number(s):

mp-735565

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; Sr11LaFe6(MoO6)6; Fe-La-Mo-O-Sr

OSTI Identifier:

1287822

DOI:

https://doi.org/10.17188/1287822