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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on UP2H2CO13 by Materials Project

(UCP2H2O8)2(UCP2H2O9)2(O2)9 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of six trioxidane molecules; one UCP2H2O8 ribbon oriented in the (0, 1, 0) direction; and one UCP2H2O9 ribbon oriented in the (0, 1, 0) direction. In the UCP2H2O8 ribbon, U is bonded to six O atoms to form distorted UO6 octahedra that share corners with four equivalent PCO3 tetrahedra. There are a spread of U–O bond distances ranging from 1.80–2.38 Å. C is bonded in a distorted tetrahedral geometry to two equivalent P and two H atoms. Both C–P bond lengths are 1.82 Å. Both C–H bond lengths are 1.10 Å. P is bonded to one C and three O atoms to form PCO3 tetrahedra that share corners with two equivalent UO6 octahedra and a cornercorner with one PCO3 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There is two shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one C atom. In the second H site, H is bonded in a single-bond geometry to one C atom. There are five inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one U and one P atom. In the second O site, O is bonded in a single-bond geometry to 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 U atom. In the fifth O site, O is bonded in a 1-coordinate geometry to one U and one P atom. In the UCP2H2O9 ribbon, U is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of U–O bond distances ranging from 1.80–2.58 Å. C is bonded in a distorted tetrahedral geometry to two equivalent P and two H atoms. Both C–P bond lengths are 1.81 Å. Both C–H bond lengths are 1.10 Å. P is bonded to one C and three O atoms to form corner-sharing PCO3 tetrahedra. There is two shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one C atom. In the second H site, H is bonded in a single-bond geometry to one C atom. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one U and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one U and 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UP2H6CO10 by Materials Project

(UCP2H6O9)2O2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of four water molecules and one UCP2H6O9 framework. In the UCP2H6O9 framework, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with four PCO3 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.46 Å. C2- is bonded in a distorted tetrahedral geometry to two P5+ and two H1+ atoms. There is one shorter (1.81 Å) and one longer (1.82 Å) C–P bond length. Both C–H bond lengths are 1.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one C2- and three O2- atoms to form PCO3 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids and a cornercorner with one PCO3 tetrahedra. There is two shorter (1.53 Å) and one longer (1.59 Å) P–O bond length. In the second P5+ site, P5+ is bonded to one C2- and three O2- atoms to form PCO3 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids and a cornercorner with one PCO3 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one U6+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ 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 P5+ and one H1+ 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 1-coordinate geometry to one U6+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one U6+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UP2H2CO7 by Materials Project

UCP2H2O7 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. U6+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.82–2.37 Å. C4- is bonded in a distorted tetrahedral geometry to two P5+ and two H1+ atoms. There is one shorter (1.81 Å) and one longer (1.82 Å) C–P bond length. There is one shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one C4- and three O2- atoms to form corner-sharing PCO3 tetrahedra. There is one shorter (1.53 Å) and two longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to one C4- and three O2- atoms to form corner-sharing PCO3 tetrahedra. There is two shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond 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 bent 150 degrees geometry to one U6+ and one P5+ atom. In the seventh 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 U2P2H2CO14 by Materials Project

(UPO6)2CH2O2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules; four methane molecules; and one UPO6 sheet oriented in the (1, 0, 0) direction. In the UPO6 sheet, there are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 1.82–2.32 Å. In the second U6+ site, U6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 1.81–2.32 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 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 bent 150 degrees geometry to one U6+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom.

36 MATERIALS SCIENCE↗