Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “O-P-U”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

14 records
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 UP2O7 by Materials Project

UP2O7 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.24–2.73 Å. In the second U4+ site, U4+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.25–2.84 Å. There are four 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 1.50–1.59 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 1.52–1.63 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 1.51–1.61 Å. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one U4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two U4+ and one P5+ atom. 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 2-coordinate 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 1-coordinate geometry to two U4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear 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 one U4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two U4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two U4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one U4+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2P2O9 by Materials Project

U2O(PO4)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. U4+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one UO7 pentagonal bipyramid, corners with four equivalent PO4 tetrahedra, edges with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of U–O bond distances ranging from 2.09–2.52 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent UO7 pentagonal bipyramids and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one U4+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent U4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to one U4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent 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 U2(P2O7)3 by Materials Project

U2(P2O7)3 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two U2(P2O7)3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent PO4 tetrahedra. There are a spread of U–O bond distances ranging from 2.10–2.34 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.80–2.49 Å. There are six 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. There are a spread of P–O bond distances ranging from 1.49–1.72 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one UO7 pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the third P5+ site, P5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.46–1.56 Å. In the fourth P5+ site, P5+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.54 Å) and one longer (1.86 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.69 Å. In the sixth P5+ site, P5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.46 Å) and two longer (1.51 Å) P–O bond length. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and one O2- atom. The O–O bond length is 1.43 Å. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and one O2- atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and one O2- atom. The O–O bond length is 1.45 Å. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and one O2- atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to one U6+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 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 U6+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UP2O7 by Materials Project

UP2O7 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. U4+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of U–O bond distances ranging from 2.23–2.26 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 three equivalent UO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–14°. There is three shorter (1.53 Å) and one longer (1.59 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent UO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–12°. There is three shorter (1.53 Å) and one longer (1.59 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one U4+ and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to one U4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one U4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one U4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one U4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one U4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U(PO3)4 by Materials Project

U(PO3)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. U4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.33–2.41 Å. There are four 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 1.50–1.62 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 1.49–1.62 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 1.50–1.61 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. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. 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 distorted bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond 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 linear geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond 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 distorted single-bond geometry to one U4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one U4+ 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 UP2O13 by Materials Project

(U(PO5)2)2(O2)3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four hydrogen peroxide molecules; four water molecules; and two U(PO5)2 ribbons oriented in the (1, 0, 1) direction. In each U(PO5)2 ribbon, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.80–2.52 Å. There are two inequivalent P sites. In the first P site, P is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.49 Å) and one longer (1.50 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one U and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one U and one P atom. In the third O site, O is bonded in a single-bond geometry to one U atom. In the fourth O site, O is bonded in a single-bond geometry to one P atom. In the fifth O site, O is bonded in a single-bond geometry to one U atom. In the sixth O site, O is bonded in a single-bond geometry to one P atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one U and one P atom. In the eighth O site, O is bonded in a single-bond geometry to one U atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one U and one P atom. In the tenth O site, O is bonded in a single-bond geometry to one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UP2O7 by Materials Project

UP2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent U4+ sites. In the first U4+ site, U4+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of U–O bond distances ranging from 2.23–2.29 Å. In the second U4+ site, U4+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of U–O bond distances ranging from 2.22–2.26 Å. In the third U4+ site, U4+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of U–O bond distances ranging from 2.21–2.28 Å. In the fourth U4+ site, U4+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of U–O bond distances ranging from 2.23–2.26 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three UO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–15°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three UO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–18°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three UO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–21°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three UO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three UO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–17°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three UO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–15°. There is three shorter (1.53 Å) and one longer (1.60 Å) P–O bond length. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three UO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–18°. There is three shorter (1.53 Å) and one longer (1.60 Å) P–O bond length. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three UO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–16°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one U4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one U4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear 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 distorted bent 150 degrees geometry to one U4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one U4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one U4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one U4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to one U4+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a linear geometry to one U4+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a linear geometry to one U4+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to one U4+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a linear geometry to one U4+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a linear geometry to one U4+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to one U4+ and one P5+ atom. 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 linear geometry to one U4+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to one U4+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to one U4+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted linear geometry to one U4+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a linear geometry to one U4+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted linear geometry to one U4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2(P2O7)3 by Materials Project

U2(P2O7)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.31 Å. In the second U6+ site, U6+ is bonded in a square pyramidal geometry to five O2- atoms. There are a spread of U–O bond distances ranging from 1.82–2.17 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form distorted PO4 tetrahedra that share corners with two equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 23–39°. There are a spread of P–O bond distances ranging from 1.51–1.59 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 1.47–1.62 Å. In the third P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.50–1.67 Å. In the fourth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.48–1.68 Å. In the fifth P5+ site, P5+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.58–2.34 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent UO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–45°. There are a spread of P–O bond distances ranging from 1.47–1.67 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one U6+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one O2- atom. The O–O bond length is 1.27 Å. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one O2- atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one U6+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UP3O11 by Materials Project

UP3O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.79–2.42 Å. In the second U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.79–2.40 Å. There are six inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two UO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.61 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two UO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two UO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one UO7 pentagonal bipyramid and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one UO7 pentagonal bipyramid and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two UO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are twenty-two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the second O site, O is bonded in a distorted linear geometry to one U and one P atom. In the third O site, O is bonded in a single-bond geometry to one U atom. In the fourth O site, O is bonded in a single-bond geometry to one P atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two P atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two P atoms. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one U and one P atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one U and one P atom. In the ninth O site, O is bonded in a single-bond geometry to one U atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to two P atoms. In the eleventh O site, O is bonded in a bent 150 degrees geometry to two P atoms. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one U and one P atom. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one U and one P atom. In the fourteenth O site, O is bonded in a single-bond geometry to one U atom. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to one U and one P atom. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the seventeenth O site, O is bonded in a single-bond geometry to one U atom. In the eighteenth O site, O is bonded in a distorted bent 150 degrees geometry to one U and one P atom. In the nineteenth O site, O is bonded in a distorted linear geometry to one U and one P atom. In the twentieth O site, O is bonded in a distorted bent 150 degrees geometry to one U and one P atom. In the twenty-first O site, O is bonded in a single-bond geometry to one P atom. In the twenty-second O site, O is bonded in a distorted bent 150 degrees geometry to one U and one P atom.

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↗
DOE OSTI2020

Materials Data on U(PO3)4 by Materials Project

U(PO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. U4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.22–2.53 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.47–1.51 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form edge-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.66 Å. In the third P5+ site, P5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.47–1.52 Å. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.47–1.80 Å. There are twelve 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 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 bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one U4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eighth O2- site, O2- is bonded in an L-shaped geometry to two equivalent P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U4+ and one P5+ atom.

36 MATERIALS SCIENCE↗