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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ThV2O7 by Materials Project

ThV2O7 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.27–2.67 Å. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to five O2- atoms to form distorted edge-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.69–1.94 Å. In the second V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.70–1.78 Å. In the third V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.12 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Th4+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V5+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Th4+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one V5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThV2O7 by Materials Project

ThV2O7 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.27–2.72 Å. In the second Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.28–2.76 Å. There are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.73–1.78 Å. In the second V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.73–1.77 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There is two shorter (1.70 Å) and two longer (1.78 Å) V–O bond length. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.68–1.81 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one V5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Th4+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Th4+ and one V5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one V5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one V5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one V5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one V5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one V5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one V5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one V5+ atom.

36 MATERIALS SCIENCE↗