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Title: Materials Data on Dy2Mo3H2Se2O17 by Materials Project

Abstract

Dy2Mo3H2Se2O17 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to eight O2- atoms to form distorted edge-sharing DyO8 hexagonal bipyramids. There are a spread of Dy–O bond distances ranging from 2.33–2.44 Å. In the second Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.18–2.50 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 37–50°. There are a spread of Mo–O bond distances ranging from 1.76–2.27 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 1.77–2.38 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.71 Å) and two longer (1.76more » Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.71 Å) and two longer (1.75 Å) Se–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Mo6+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Dy3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Dy3+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Dy3+ and two equivalent H1+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Dy3+ and one Se4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+, one Mo6+, and one Se4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+, one Mo6+, and one Se4+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Dy3+ and two equivalent Mo6+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1203751
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; Dy2Mo3H2Se2O17; Dy-H-Mo-O-Se
OSTI Identifier:
1716889
DOI:
https://doi.org/10.17188/1716889

Citation Formats

The Materials Project. Materials Data on Dy2Mo3H2Se2O17 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1716889.
The Materials Project. Materials Data on Dy2Mo3H2Se2O17 by Materials Project. United States. doi:https://doi.org/10.17188/1716889
The Materials Project. 2020. "Materials Data on Dy2Mo3H2Se2O17 by Materials Project". United States. doi:https://doi.org/10.17188/1716889. https://www.osti.gov/servlets/purl/1716889. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1716889,
title = {Materials Data on Dy2Mo3H2Se2O17 by Materials Project},
author = {The Materials Project},
abstractNote = {Dy2Mo3H2Se2O17 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to eight O2- atoms to form distorted edge-sharing DyO8 hexagonal bipyramids. There are a spread of Dy–O bond distances ranging from 2.33–2.44 Å. In the second Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.18–2.50 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 37–50°. There are a spread of Mo–O bond distances ranging from 1.76–2.27 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 1.77–2.38 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.71 Å) and two longer (1.76 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.71 Å) and two longer (1.75 Å) Se–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Mo6+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Dy3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Dy3+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Dy3+ and two equivalent H1+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Dy3+ and one Se4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+, one Mo6+, and one Se4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+, one Mo6+, and one Se4+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Dy3+ and two equivalent Mo6+ atoms.},
doi = {10.17188/1716889},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}