Title: Materials Data on Th(MoO4)2 by Materials Project

Abstract

Th(MoO4)2 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are five inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.39 Å) and six longer (2.48 Å) Th–O bond lengths. In the second Th4+ site, Th4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Th–O bond distances ranging from 2.18–2.74 Å. In the third Th4+ site, Th4+ is bonded to seven O2- atoms to form distorted ThO7 pentagonal bipyramids that share corners with seven MoO4 tetrahedra. There are a spread of Th–O bond distances ranging from 2.36–2.44 Å. In the fourth Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.41 Å) and six longer (2.45 Å) Th–O bond lengths. In the fifth Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.42 Å) and three longer (2.47 Å) Th–O bond lengths. There are six inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with twomore » equivalent ThO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.76–1.82 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent ThO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.76–1.83 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent ThO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.76–1.82 Å. In the fifth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one ThO7 pentagonal bipyramid. There are a spread of Mo–O bond distances ranging from 1.76–1.89 Å. In the sixth Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.77 Å) and one longer (1.86 Å) Mo–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Th4+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Th4+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Th4+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a water-like geometry to one Th4+ and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to one Th4+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Th4+ and one Mo6+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom.« less

Publication Date:

2020-04-29

Other Number(s):

mp-704488

DOE Contract Number:  

AC02-05CH11231

Research Org.:

LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:

The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE; Mo-O-Th; Th(MoO4)2; crystal structure

OSTI Identifier:

1285726

DOI:

https://doi.org/10.17188/1285726