Search Navigation Menu
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information
Search Scientific Data

Title: Materials Data on Ca2VFe4BiO12 by Materials Project

Abstract

CaO2Ca3V2Fe8(BiO11)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two calcium hydrate molecules and one Ca3V2Fe8(BiO11)2 framework. In the Ca3V2Fe8(BiO11)2 framework, there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to one V5+, one Fe3+, and four O2- atoms. The Ca–V bond length is 2.25 Å. The Ca–Fe bond length is 2.26 Å. There are a spread of Ca–O bond distances ranging from 1.89–2.47 Å. In the second Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to one V5+ and four O2- atoms. The Ca–V bond length is 2.26 Å. There are a spread of Ca–O bond distances ranging from 1.85–2.45 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to one V5+, one Bi3+, and four O2- atoms. The Ca–V bond length is 2.22 Å. The Ca–Bi bond length is 2.28 Å. There are a spread of Ca–O bond distances ranging from 2.19–2.84 Å. There are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 6-coordinate geometry to two equivalent Ca2+ and four O2- atoms. There is two shorter (1.72 Å) and two longermore » (2.02 Å) V–O bond length. In the second V5+ site, V5+ is bonded in a 2-coordinate geometry to two equivalent Ca2+ and four O2- atoms. There is two shorter (1.70 Å) and two longer (1.99 Å) V–O bond length. In the third V5+ site, V5+ is bonded in a distorted octahedral geometry to two equivalent Ca2+ and four O2- atoms. There are two shorter (2.04 Å) and two longer (2.40 Å) V–O bond lengths. In the fourth V5+ site, V5+ is bonded in a linear geometry to two equivalent O2- atoms. Both V–O bond lengths are 2.09 Å. There are ten inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.53 Å) and one longer (1.65 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded in a distorted L-shaped geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.55–2.35 Å. In the third Fe3+ site, Fe3+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.39 Å) and one longer (1.98 Å) Fe–O bond length. In the fourth Fe3+ site, Fe3+ is bonded in a 1-coordinate geometry to one Ca2+ and three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.59–2.10 Å. In the fifth Fe3+ site, Fe3+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.60 Å) and one longer (1.86 Å) Fe–O bond length. In the sixth Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to two equivalent Bi3+ and four O2- atoms. Both Fe–Bi bond lengths are 2.32 Å. There are two shorter (2.20 Å) and two longer (2.53 Å) Fe–O bond lengths. In the seventh Fe3+ site, Fe3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Fe–O bond lengths are 2.32 Å. In the eighth Fe3+ site, Fe3+ is bonded in a distorted L-shaped geometry to two O2- atoms. Both Fe–O bond lengths are 1.54 Å. In the ninth Fe3+ site, Fe3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Fe–O bond lengths are 1.17 Å. In the tenth Fe3+ site, Fe3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Fe–O bond lengths are 1.16 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to one Ca2+, one Fe3+, and four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.74 Å. In the second Bi3+ site, Bi3+ is bonded in a bent 150 degrees geometry to two O2- atoms. Both Bi–O bond lengths are 1.41 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one V5+, and one O2- atom. The O–O bond length is 1.62 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one V5+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one V5+, one Fe3+, and one O2- atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one V5+, one Fe3+, and one O2- atom. The O–O bond length is 1.62 Å. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one V5+, and one O2- atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Ca2+ atoms. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to two Fe3+ atoms. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Fe3+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+, one Bi3+, and two O2- atoms. There is one shorter (1.79 Å) and one longer (2.03 Å) O–O bond length. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Fe3+, and one O2- atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Fe3+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Fe3+ and one O2- atom. In the seventeenth O2- site, O2- is bonded in a distorted water-like geometry to two Fe3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one Fe3+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+ and one Bi3+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one Fe3+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+ and one Bi3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to two Fe3+ and one Bi3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-705898
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; Ca2VFe4BiO12; Bi-Ca-Fe-O-V
OSTI Identifier:
1286102
DOI:
https://doi.org/10.17188/1286102

Citation Formats

The Materials Project. Materials Data on Ca2VFe4BiO12 by Materials Project. United States: N. p., 2013. Web. doi:10.17188/1286102.
Copy to clipboard
The Materials Project. Materials Data on Ca2VFe4BiO12 by Materials Project. United States. doi:https://doi.org/10.17188/1286102
Copy to clipboard
The Materials Project. 2013. "Materials Data on Ca2VFe4BiO12 by Materials Project". United States. doi:https://doi.org/10.17188/1286102. https://www.osti.gov/servlets/purl/1286102. Pub date:Thu Dec 19 00:00:00 EST 2013
Copy to clipboard
@article{osti_1286102,
title = {Materials Data on Ca2VFe4BiO12 by Materials Project},
author = {The Materials Project},
abstractNote = {CaO2Ca3V2Fe8(BiO11)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two calcium hydrate molecules and one Ca3V2Fe8(BiO11)2 framework. In the Ca3V2Fe8(BiO11)2 framework, there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to one V5+, one Fe3+, and four O2- atoms. The Ca–V bond length is 2.25 Å. The Ca–Fe bond length is 2.26 Å. There are a spread of Ca–O bond distances ranging from 1.89–2.47 Å. In the second Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to one V5+ and four O2- atoms. The Ca–V bond length is 2.26 Å. There are a spread of Ca–O bond distances ranging from 1.85–2.45 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to one V5+, one Bi3+, and four O2- atoms. The Ca–V bond length is 2.22 Å. The Ca–Bi bond length is 2.28 Å. There are a spread of Ca–O bond distances ranging from 2.19–2.84 Å. There are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 6-coordinate geometry to two equivalent Ca2+ and four O2- atoms. There is two shorter (1.72 Å) and two longer (2.02 Å) V–O bond length. In the second V5+ site, V5+ is bonded in a 2-coordinate geometry to two equivalent Ca2+ and four O2- atoms. There is two shorter (1.70 Å) and two longer (1.99 Å) V–O bond length. In the third V5+ site, V5+ is bonded in a distorted octahedral geometry to two equivalent Ca2+ and four O2- atoms. There are two shorter (2.04 Å) and two longer (2.40 Å) V–O bond lengths. In the fourth V5+ site, V5+ is bonded in a linear geometry to two equivalent O2- atoms. Both V–O bond lengths are 2.09 Å. There are ten inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.53 Å) and one longer (1.65 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded in a distorted L-shaped geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.55–2.35 Å. In the third Fe3+ site, Fe3+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.39 Å) and one longer (1.98 Å) Fe–O bond length. In the fourth Fe3+ site, Fe3+ is bonded in a 1-coordinate geometry to one Ca2+ and three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.59–2.10 Å. In the fifth Fe3+ site, Fe3+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.60 Å) and one longer (1.86 Å) Fe–O bond length. In the sixth Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to two equivalent Bi3+ and four O2- atoms. Both Fe–Bi bond lengths are 2.32 Å. There are two shorter (2.20 Å) and two longer (2.53 Å) Fe–O bond lengths. In the seventh Fe3+ site, Fe3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Fe–O bond lengths are 2.32 Å. In the eighth Fe3+ site, Fe3+ is bonded in a distorted L-shaped geometry to two O2- atoms. Both Fe–O bond lengths are 1.54 Å. In the ninth Fe3+ site, Fe3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Fe–O bond lengths are 1.17 Å. In the tenth Fe3+ site, Fe3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Fe–O bond lengths are 1.16 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to one Ca2+, one Fe3+, and four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.74 Å. In the second Bi3+ site, Bi3+ is bonded in a bent 150 degrees geometry to two O2- atoms. Both Bi–O bond lengths are 1.41 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one V5+, and one O2- atom. The O–O bond length is 1.62 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one V5+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one V5+, one Fe3+, and one O2- atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one V5+, one Fe3+, and one O2- atom. The O–O bond length is 1.62 Å. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one V5+, and one O2- atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Ca2+ atoms. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to two Fe3+ atoms. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Fe3+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+, one Bi3+, and two O2- atoms. There is one shorter (1.79 Å) and one longer (2.03 Å) O–O bond length. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Fe3+, and one O2- atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Fe3+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Fe3+ and one O2- atom. In the seventeenth O2- site, O2- is bonded in a distorted water-like geometry to two Fe3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one Fe3+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+ and one Bi3+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one Fe3+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+ and one Bi3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to two Fe3+ and one Bi3+ atom.},
doi = {10.17188/1286102},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2013},
month = {12}
}
Copy to clipboard
Dataset:
View Dataset
DOI: https://doi.org/10.17188/1286102
Save / Share:
Export Metadata
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.

Similar records in DOE Data Explorer and OSTI.GOV collections: