Materials Data on NaUVO7 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1728197· OSTI ID:1728197

NaUVO7 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two UO7 pentagonal bipyramids, a cornercorner with one NaO6 pentagonal pyramid, corners with two VO5 trigonal bipyramids, and a faceface with one NaO6 pentagonal pyramid. There are a spread of Na–O bond distances ranging from 2.34–2.53 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share a cornercorner with one NaO6 octahedra, corners with three UO7 pentagonal bipyramids, a cornercorner with one VO5 trigonal bipyramid, and a faceface with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Na–O bond distances ranging from 2.32–2.59 Å. 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 a cornercorner with one NaO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, a cornercorner with one NaO6 pentagonal pyramid, corners with two VO5 trigonal bipyramids, an edgeedge with one UO7 pentagonal bipyramid, and edges with two VO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 34°. There are a spread of U–O bond distances ranging from 1.83–2.41 Å. In the second U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one NaO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, corners with two equivalent NaO6 pentagonal pyramids, corners with two VO5 trigonal bipyramids, an edgeedge with one UO7 pentagonal bipyramid, and edges with two VO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of U–O bond distances ranging from 1.82–2.37 Å. There are two inequivalent V sites. In the first V site, V is bonded to five O atoms to form distorted VO5 trigonal bipyramids that share a cornercorner with one NaO6 octahedra, corners with two UO7 pentagonal bipyramids, a cornercorner with one NaO6 pentagonal pyramid, edges with two UO7 pentagonal bipyramids, and an edgeedge with one VO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of V–O bond distances ranging from 1.67–1.97 Å. In the second V site, V is bonded to five O atoms to form distorted VO5 trigonal bipyramids that share a cornercorner with one NaO6 octahedra, corners with two UO7 pentagonal bipyramids, edges with two UO7 pentagonal bipyramids, and an edgeedge with one VO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of V–O bond distances ranging from 1.64–2.00 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to one U and two V atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one U and two V atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one U atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one U atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two Na atoms. In the sixth O site, O is bonded in a water-like geometry to two Na atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to two U and one V atom. In the eighth O site, O is bonded in a 3-coordinate geometry to two U and one V atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Na and one U atom. In the tenth O site, O is bonded in a 3-coordinate geometry to two Na and one U atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to two Na and one V atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one V atom. In the thirteenth O site, O is bonded in a 3-coordinate geometry to two U and one V atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to two U and one V 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: 1728197
• Report Number(s): mp-1221190
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Na-O-U-V
NaUVO7
crystal structure