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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on U(PO3)4 by Materials Project

U(PO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.33–2.40 Å. In the second U4+ site, U4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.33–2.40 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one U4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one U4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one U4+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to one U4+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to one U4+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted linear geometry to one U4+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a linear geometry to two P5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UPO5 by Materials Project

UPO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent U5+ sites. In the first U5+ site, U5+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five PO4 tetrahedra, an edgeedge with one UO7 pentagonal bipyramid, and an edgeedge with one PO4 tetrahedra. There are a spread of U–O bond distances ranging from 2.17–2.58 Å. In the second U5+ site, U5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.79–2.64 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent UO7 pentagonal bipyramids. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U5+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U5+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two U5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one U5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one U5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one U5+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent U5+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one U5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent U5+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two U5+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U(PO3)4 by Materials Project

U(PO3)4 crystallizes in the tetragonal I422 space group. The structure is three-dimensional. there are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.36 Å) and four longer (2.37 Å) U–O bond lengths. In the second U4+ site, U4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.37 Å) and four longer (2.39 Å) U–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.61 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one U4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UPO5 by Materials Project

UPO5 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. U5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 1.96–2.27 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent U5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U5+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one U5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one U5+ and one P5+ atom.

36 MATERIALS SCIENCE↗