Title: Materials Data on Y4(Mo2O7)3 by Materials Project

Abstract

Y4(Mo2O7)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share edges with four YO8 hexagonal bipyramids and edges with six MoO6 octahedra. There are a spread of Y–O bond distances ranging from 2.19–2.57 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.06–2.80 Å. In the third Y3+ site, Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share edges with four equivalent YO8 hexagonal bipyramids and edges with six MoO6 octahedra. There are a spread of Y–O bond distances ranging from 2.19–2.55 Å. In the fourth Y3+ site, Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share edges with six MoO6 octahedra. There are a spread of Y–O bond distances ranging from 2.18–2.59 Å. There are six inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO6more » octahedra and edges with two YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 29–49°. There are a spread of Mo–O bond distances ranging from 1.92–2.08 Å. In the second Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO6 octahedra and edges with two equivalent YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–47°. There is two shorter (1.98 Å) and four longer (2.00 Å) Mo–O bond length. In the third Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO6 octahedra and edges with two equivalent YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of Mo–O bond distances ranging from 1.97–2.03 Å. In the fourth Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO6 octahedra and edges with two equivalent YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–47°. There is two shorter (1.93 Å) and four longer (2.02 Å) Mo–O bond length. In the fifth Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO6 octahedra and edges with six YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–49°. There is four shorter (1.99 Å) and two longer (2.00 Å) Mo–O bond length. In the sixth Mo5+ site, Mo5+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of Mo–O bond distances ranging from 1.94–2.02 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Y3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Y3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Y3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and two equivalent Mo5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and two equivalent Mo5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Mo5+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two Mo5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Y3+ and two Mo5+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two Mo5+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Mo5+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two Mo5+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two Mo5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and two Mo5+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Mo5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and two Mo5+ atoms.« less

Authors:

The Materials Project

Publication Date:

Wed Apr 29 00:00:00 EDT 2020

Other Number(s):

mvc-12315

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; Y4(Mo2O7)3; Mo-O-Y

OSTI Identifier:

1318526

DOI:

https://doi.org/10.17188/1318526