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Title: Materials Data on Re2H4O9 by Materials Project

Abstract

Re2H4O9 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one Re2H4O9 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded to six O2- atoms to form distorted corner-sharing ReO6 octahedra. There are a spread of Re–O bond distances ranging from 1.71–2.17 Å. In the second Re7+ site, Re7+ is bonded to four O2- atoms to form corner-sharing ReO4 tetrahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Re–O bond distances ranging from 1.73–1.79 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.55 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.65 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.55 Å) H–O bond length. In the fourth H1+ site, H1+more » is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Re7+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Re7+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Re7+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Re7+ and two H1+ atoms.« less

Publication Date:
Other Number(s):
mp-625238
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Re2H4O9; H-O-Re
OSTI Identifier:
1278339
DOI:
https://doi.org/10.17188/1278339

Citation Formats

The Materials Project. Materials Data on Re2H4O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278339.
The Materials Project. Materials Data on Re2H4O9 by Materials Project. United States. doi:https://doi.org/10.17188/1278339
The Materials Project. 2020. "Materials Data on Re2H4O9 by Materials Project". United States. doi:https://doi.org/10.17188/1278339. https://www.osti.gov/servlets/purl/1278339. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1278339,
title = {Materials Data on Re2H4O9 by Materials Project},
author = {The Materials Project},
abstractNote = {Re2H4O9 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one Re2H4O9 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded to six O2- atoms to form distorted corner-sharing ReO6 octahedra. There are a spread of Re–O bond distances ranging from 1.71–2.17 Å. In the second Re7+ site, Re7+ is bonded to four O2- atoms to form corner-sharing ReO4 tetrahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Re–O bond distances ranging from 1.73–1.79 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.55 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.65 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.55 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Re7+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Re7+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Re7+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Re7+ and two H1+ atoms.},
doi = {10.17188/1278339},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}