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Title: Materials Data on U2MoO8 by Materials Project

Abstract

U2MoO8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent U5+ sites. In the first U5+ site, U5+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one UO6 octahedra, corners with three UO7 pentagonal bipyramids, and an edgeedge with one UO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of U–O bond distances ranging from 2.03–2.59 Å. In the second U5+ site, U5+ is bonded to six O2- atoms to form distorted UO6 pentagonal bipyramids that share corners with two equivalent UO6 octahedra, corners with four UO6 pentagonal bipyramids, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 62°. There are a spread of U–O bond distances ranging from 2.07–2.20 Å. In the third U5+ site, U5+ is bonded to six O2- atoms to form distorted UO6 octahedra that share corners with two equivalent UO6 octahedra, corners with four UO7 pentagonal bipyramids, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 3°. There are a spread of U–O bond distances ranging from 2.07–2.19 Å. In the fourth U5+ site, U5+ ismore » bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one UO6 octahedra, corners with three UO7 pentagonal bipyramids, and an edgeedge with one UO6 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of U–O bond distances ranging from 2.03–2.60 Å. In the fifth U5+ site, U5+ is bonded to six O2- atoms to form distorted UO6 pentagonal bipyramids that share corners with two equivalent UO6 octahedra, corners with four UO7 pentagonal bipyramids, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 62°. There are a spread of U–O bond distances ranging from 2.07–2.19 Å. In the sixth U5+ site, U5+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 57°. There are a spread of U–O bond distances ranging from 2.03–2.60 Å. In the seventh U5+ site, U5+ is bonded to six O2- atoms to form distorted UO6 octahedra that share corners with two equivalent UO6 octahedra, corners with four UO6 pentagonal bipyramids, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 3°. There are a spread of U–O bond distances ranging from 2.07–2.19 Å. In the eighth U5+ site, U5+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 30°. There are a spread of U–O bond distances ranging from 2.03–2.59 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.41 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.41 Å. In the third Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.41 Å. In the fourth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.40 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three U5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one U5+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one U5+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mo6+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two U5+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three U5+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three U5+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two U5+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mo6+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one U5+ and two Mo6+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one U5+ and two Mo6+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two U5+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the seventeenth O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two U5+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two U5+ and one Mo6+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one U5+ and one Mo6+ atom. In the twenty-first O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mo6+ atoms. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to three U5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two U5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one U5+ and two Mo6+ atoms. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one U5+ and one Mo6+ atom. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two U5+ and one Mo6+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mo6+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one U5+ and two Mo6+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two U5+ and one Mo6+ atom. In the thirty-second O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1179395
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; U2MoO8; Mo-O-U
OSTI Identifier:
1711796
DOI:
https://doi.org/10.17188/1711796

Citation Formats

The Materials Project. Materials Data on U2MoO8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1711796.
The Materials Project. Materials Data on U2MoO8 by Materials Project. United States. doi:https://doi.org/10.17188/1711796
The Materials Project. 2020. "Materials Data on U2MoO8 by Materials Project". United States. doi:https://doi.org/10.17188/1711796. https://www.osti.gov/servlets/purl/1711796. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1711796,
title = {Materials Data on U2MoO8 by Materials Project},
author = {The Materials Project},
abstractNote = {U2MoO8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent U5+ sites. In the first U5+ site, U5+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one UO6 octahedra, corners with three UO7 pentagonal bipyramids, and an edgeedge with one UO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of U–O bond distances ranging from 2.03–2.59 Å. In the second U5+ site, U5+ is bonded to six O2- atoms to form distorted UO6 pentagonal bipyramids that share corners with two equivalent UO6 octahedra, corners with four UO6 pentagonal bipyramids, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 62°. There are a spread of U–O bond distances ranging from 2.07–2.20 Å. In the third U5+ site, U5+ is bonded to six O2- atoms to form distorted UO6 octahedra that share corners with two equivalent UO6 octahedra, corners with four UO7 pentagonal bipyramids, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 3°. There are a spread of U–O bond distances ranging from 2.07–2.19 Å. In the fourth U5+ site, U5+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one UO6 octahedra, corners with three UO7 pentagonal bipyramids, and an edgeedge with one UO6 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of U–O bond distances ranging from 2.03–2.60 Å. In the fifth U5+ site, U5+ is bonded to six O2- atoms to form distorted UO6 pentagonal bipyramids that share corners with two equivalent UO6 octahedra, corners with four UO7 pentagonal bipyramids, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 62°. There are a spread of U–O bond distances ranging from 2.07–2.19 Å. In the sixth U5+ site, U5+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 57°. There are a spread of U–O bond distances ranging from 2.03–2.60 Å. In the seventh U5+ site, U5+ is bonded to six O2- atoms to form distorted UO6 octahedra that share corners with two equivalent UO6 octahedra, corners with four UO6 pentagonal bipyramids, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 3°. There are a spread of U–O bond distances ranging from 2.07–2.19 Å. In the eighth U5+ site, U5+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 30°. There are a spread of U–O bond distances ranging from 2.03–2.59 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.41 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.41 Å. In the third Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.41 Å. In the fourth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.40 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three U5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one U5+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one U5+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mo6+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two U5+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three U5+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three U5+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two U5+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mo6+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one U5+ and two Mo6+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one U5+ and two Mo6+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two U5+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the seventeenth O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two U5+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two U5+ and one Mo6+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one U5+ and one Mo6+ atom. In the twenty-first O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mo6+ atoms. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to three U5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two U5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one U5+ and two Mo6+ atoms. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one U5+ and one Mo6+ atom. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two U5+ and one Mo6+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mo6+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one U5+ and two Mo6+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two U5+ and one Mo6+ atom. In the thirty-second O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms.},
doi = {10.17188/1711796},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}