DOI: 10.17188/1286102
title: Materials Data on Ca2VFe4BiO12 by Materials Project

description: 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.