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Title: Materials Data on Sr24Fe16O53 by Materials Project

Abstract

Sr24Fe16O53 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are ten inequivalent Sr sites. In the first Sr site, Sr is bonded in a distorted q6 geometry to ten O atoms. There are a spread of Sr–O bond distances ranging from 2.68–2.79 Å. In the second Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.83 Å. In the third Sr site, Sr is bonded in a distorted q6 geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.67–2.77 Å. In the fourth Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.79 Å. In the fifth Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.84 Å. In the sixth Sr site, Sr is bonded in a distorted q6 geometry to ten O atoms. There are a spread of Sr–O bond distances ranging from 2.68–2.80 Å. In the seventh Sr site, Sr is bonded in a distortedmore » q6 geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.67–2.77 Å. In the eighth Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.80 Å. In the ninth Sr site, Sr is bonded in a distorted q6 geometry to ten O atoms. There are eight shorter (2.69 Å) and two longer (2.79 Å) Sr–O bond lengths. In the tenth Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.82 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 1.96–2.01 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two FeO6 octahedra and corners with three FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Fe–O bond distances ranging from 1.95–2.04 Å. In the third Fe site, Fe is bonded to five O atoms to form corner-sharing FeO5 square pyramids. The corner-sharing octahedral tilt angles are 13°. There are a spread of Fe–O bond distances ranging from 1.91–1.93 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two FeO6 octahedra and corners with three FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Fe–O bond distances ranging from 1.95–2.04 Å. In the fifth Fe site, Fe is bonded to five O atoms to form corner-sharing FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 12–13°. There is four shorter (1.92 Å) and one longer (1.93 Å) Fe–O bond length. There are sixteen inequivalent O sites. In the first O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with fourteen OSr5Fe octahedra, edges with three OSr4Fe2 octahedra, and faces with seven OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 3–60°. In the second O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with fifteen OSr5Fe octahedra, edges with three OSr4Fe2 octahedra, and faces with six OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the third O site, O is bonded to four Sr and two equivalent Fe atoms to form a mixture of corner and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the fourth O site, O is bonded to five Sr and one Fe atom to form distorted OSr5Fe octahedra that share corners with seventeen OSr5Fe octahedra, edges with eight OSr5Fe octahedra, and faces with four OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the fifth O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with fourteen OSr5Fe octahedra, edges with three OSr4Fe2 octahedra, and faces with seven OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 3–60°. In the sixth O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with fourteen OSr5Fe octahedra, edges with three OSr4Fe2 octahedra, and faces with six OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the seventh O site, O is bonded in a distorted linear geometry to four Sr and two equivalent Fe atoms. In the eighth O site, O is bonded to five Sr and one Fe atom to form distorted OSr5Fe octahedra that share corners with sixteen OSr4Fe2 octahedra, edges with eight OSr5Fe octahedra, and faces with four OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 8–59°. In the ninth O site, O is bonded to five Sr and one Fe atom to form distorted OSr5Fe octahedra that share corners with sixteen OSr5Fe octahedra, edges with eight OSr5Fe octahedra, and faces with four OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 12–54°. In the tenth O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with fifteen OSr5Fe octahedra, edges with three OSr4Fe2 octahedra, and faces with six OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–69°. In the eleventh O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with fourteen OSr5Fe octahedra, edges with three OSr4Fe2 octahedra, and faces with six OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the twelfth O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with fifteen OSr5Fe octahedra, edges with three OSr4Fe2 octahedra, and faces with six OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–69°. In the thirteenth O site, O is bonded to five Sr and one Fe atom to form distorted OSr5Fe octahedra that share corners with sixteen OSr4Fe2 octahedra, edges with eight OSr5Fe octahedra, and faces with four OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 8–59°. In the fourteenth O site, O is bonded to five Sr and one Fe atom to form distorted OSr5Fe octahedra that share corners with sixteen OSr5Fe octahedra, edges with eight OSr5Fe octahedra, and faces with four OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 13–53°. In the fifteenth O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with fifteen OSr5Fe octahedra, edges with three OSr4Fe2 octahedra, and faces with six OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the sixteenth O site, O is bonded in a distorted linear geometry to four Sr and two equivalent Fe atoms.« less

Publication Date:
Other Number(s):
mp-765020
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Sr24Fe16O53; Fe-O-Sr
OSTI Identifier:
1295572
DOI:
10.17188/1295572

Citation Formats

The Materials Project. Materials Data on Sr24Fe16O53 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1295572.
The Materials Project. Materials Data on Sr24Fe16O53 by Materials Project. United States. doi:10.17188/1295572.
The Materials Project. 2020. "Materials Data on Sr24Fe16O53 by Materials Project". United States. doi:10.17188/1295572. https://www.osti.gov/servlets/purl/1295572. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1295572,
title = {Materials Data on Sr24Fe16O53 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr24Fe16O53 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are ten inequivalent Sr sites. In the first Sr site, Sr is bonded in a distorted q6 geometry to ten O atoms. There are a spread of Sr–O bond distances ranging from 2.68–2.79 Å. In the second Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.83 Å. In the third Sr site, Sr is bonded in a distorted q6 geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.67–2.77 Å. In the fourth Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.79 Å. In the fifth Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.84 Å. In the sixth Sr site, Sr is bonded in a distorted q6 geometry to ten O atoms. There are a spread of Sr–O bond distances ranging from 2.68–2.80 Å. In the seventh Sr site, Sr is bonded in a distorted q6 geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.67–2.77 Å. In the eighth Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.80 Å. In the ninth Sr site, Sr is bonded in a distorted q6 geometry to ten O atoms. There are eight shorter (2.69 Å) and two longer (2.79 Å) Sr–O bond lengths. In the tenth Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.82 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 1.96–2.01 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two FeO6 octahedra and corners with three FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Fe–O bond distances ranging from 1.95–2.04 Å. In the third Fe site, Fe is bonded to five O atoms to form corner-sharing FeO5 square pyramids. The corner-sharing octahedral tilt angles are 13°. There are a spread of Fe–O bond distances ranging from 1.91–1.93 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two FeO6 octahedra and corners with three FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Fe–O bond distances ranging from 1.95–2.04 Å. In the fifth Fe site, Fe is bonded to five O atoms to form corner-sharing FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 12–13°. There is four shorter (1.92 Å) and one longer (1.93 Å) Fe–O bond length. There are sixteen inequivalent O sites. In the first O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with fourteen OSr5Fe octahedra, edges with three OSr4Fe2 octahedra, and faces with seven OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 3–60°. In the second O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with fifteen OSr5Fe octahedra, edges with three OSr4Fe2 octahedra, and faces with six OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the third O site, O is bonded to four Sr and two equivalent Fe atoms to form a mixture of corner and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the fourth O site, O is bonded to five Sr and one Fe atom to form distorted OSr5Fe octahedra that share corners with seventeen OSr5Fe octahedra, edges with eight OSr5Fe octahedra, and faces with four OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the fifth O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with fourteen OSr5Fe octahedra, edges with three OSr4Fe2 octahedra, and faces with seven OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 3–60°. In the sixth O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with fourteen OSr5Fe octahedra, edges with three OSr4Fe2 octahedra, and faces with six OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the seventh O site, O is bonded in a distorted linear geometry to four Sr and two equivalent Fe atoms. In the eighth O site, O is bonded to five Sr and one Fe atom to form distorted OSr5Fe octahedra that share corners with sixteen OSr4Fe2 octahedra, edges with eight OSr5Fe octahedra, and faces with four OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 8–59°. In the ninth O site, O is bonded to five Sr and one Fe atom to form distorted OSr5Fe octahedra that share corners with sixteen OSr5Fe octahedra, edges with eight OSr5Fe octahedra, and faces with four OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 12–54°. In the tenth O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with fifteen OSr5Fe octahedra, edges with three OSr4Fe2 octahedra, and faces with six OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–69°. In the eleventh O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with fourteen OSr5Fe octahedra, edges with three OSr4Fe2 octahedra, and faces with six OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the twelfth O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with fifteen OSr5Fe octahedra, edges with three OSr4Fe2 octahedra, and faces with six OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–69°. In the thirteenth O site, O is bonded to five Sr and one Fe atom to form distorted OSr5Fe octahedra that share corners with sixteen OSr4Fe2 octahedra, edges with eight OSr5Fe octahedra, and faces with four OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 8–59°. In the fourteenth O site, O is bonded to five Sr and one Fe atom to form distorted OSr5Fe octahedra that share corners with sixteen OSr5Fe octahedra, edges with eight OSr5Fe octahedra, and faces with four OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 13–53°. In the fifteenth O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with fifteen OSr5Fe octahedra, edges with three OSr4Fe2 octahedra, and faces with six OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the sixteenth O site, O is bonded in a distorted linear geometry to four Sr and two equivalent Fe atoms.},
doi = {10.17188/1295572},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}

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