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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Y2Cr3O12 by Materials Project

Y2Cr3O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.34–2.46 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.32–2.49 Å. There are three inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.65 Å) and one longer (1.73 Å) Cr–O bond length. In the second Cr6+ site, Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.64–1.74 Å. In the third Cr6+ site, Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.63–1.72 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one Cr6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Y3+ and one Cr6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+ and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one Cr6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+ and one Cr6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Y3+ and one Cr6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one Cr6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+ and one Cr6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Y3+ and one Cr6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+ and one Cr6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one Cr6+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Y3+ and one Cr6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Cr3O12 by Materials Project

Y2Cr3O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.15–2.87 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.15–2.88 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.14–2.88 Å. In the fourth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.16–2.87 Å. There are six inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.47–1.92 Å. In the second Cr6+ site, Cr6+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.43–1.95 Å. In the third Cr6+ site, Cr6+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.44–1.95 Å. In the fourth Cr6+ site, Cr6+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.44–1.95 Å. In the fifth Cr6+ site, Cr6+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.44–1.95 Å. In the sixth Cr6+ site, Cr6+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There is two shorter (1.47 Å) and two longer (1.92 Å) Cr–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Y3+ and one Cr6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Y3+ and one Cr6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one Cr6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Y3+ and one Cr6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Y3+ and one Cr6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and one Cr6+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one Y3+ and one Cr6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Y3+ and one Cr6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Y3+ and one Cr6+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Y3+ and one Cr6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one Cr6+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one Y3+ and one Cr6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Y3+ and one Cr6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one Cr6+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and one Cr6+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two Y3+ and one Cr6+ atom. In the eighteenth O2- site, O2- is bonded in a water-like geometry to one Y3+ and one Cr6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one Cr6+ atom. In the twentieth O2- site, O2- is bonded in a single-bond geometry to one Y3+ and one Cr6+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to two Y3+ and one Cr6+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Y3+ and one Cr6+ atom. In the twenty-third O2- site, O2- is bonded in a water-like geometry to one Y3+ and one Cr6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and one Cr6+ atom.

36 MATERIALS SCIENCE↗