Materials Data on UP3HO11 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1285618· OSTI ID:1285618

UP3HO11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. 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 five PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.79–2.42 Å. In the second U6+ site, U6+ is bonded to seven O2- 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 1.79–2.39 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 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 second P5+ site, P5+ is bonded to four O2- 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 1.48–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- 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 fourth P5+ site, P5+ is bonded to four O2- 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 1.50–1.63 Å. In the fifth P5+ site, P5+ is bonded to four O2- 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 1.48–1.60 Å. In the sixth P5+ site, P5+ is bonded to four O2- 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 1.49–1.63 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. There are twenty-two 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 single-bond geometry to one U6+ 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 distorted linear geometry to one U6+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. 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 single-bond geometry to one U6+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to one U6+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1285618
• Report Number(s): mp-703348
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
H-O-P-U
UP3HO11
crystal structure