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Title: Materials Data on K2Re3Se4O7 by Materials Project

Abstract

K2Re3Se4O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to one Se2- and four O2- atoms. The K–Se bond length is 3.51 Å. There are a spread of K–O bond distances ranging from 2.64–3.12 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.39 Å. There are three inequivalent Re+6.67+ sites. In the first Re+6.67+ site, Re+6.67+ is bonded in a water-like geometry to four Se2- and two O2- atoms. There are a spread of Re–Se bond distances ranging from 2.70–2.76 Å. There is one shorter (1.75 Å) and one longer (1.76 Å) Re–O bond length. In the second Re+6.67+ site, Re+6.67+ is bonded in a distorted single-bond geometry to four Se2- and one O2- atom. There are one shorter (2.48 Å) and three longer (2.49 Å) Re–Se bond lengths. The Re–O bond length is 1.70 Å. In the third Re+6.67+ site, Re+6.67+ is bonded in a distorted single-bond geometry to four Se2- and one O2- atom. There are a spreadmore » of Re–Se bond distances ranging from 2.48–2.52 Å. The Re–O bond length is 1.72 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, three Re+6.67+, and two O2- atoms. There are one shorter (3.00 Å) and one longer (3.36 Å) Se–O bond lengths. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re+6.67+ and three O2- atoms. There are a spread of Se–O bond distances ranging from 3.05–3.62 Å. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re+6.67+ and one O2- atom. The Se–O bond length is 3.01 Å. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re+6.67+ and one O2- atom. The Se–O bond length is 3.02 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Re+6.67+, and two Se2- atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one K1+, one Re+6.67+, and one Se2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one Re+6.67+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Re+6.67+, and two Se2- atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Se2- and two O2- atoms. There is one shorter (1.35 Å) and one longer (1.40 Å) O–O bond length. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Se2-, and one O2- atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one O2- atom.« less

Publication Date:
Other Number(s):
mp-1200454
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; K2Re3Se4O7; K-O-Re-Se
OSTI Identifier:
1752663
DOI:
https://doi.org/10.17188/1752663

Citation Formats

The Materials Project. Materials Data on K2Re3Se4O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1752663.
The Materials Project. Materials Data on K2Re3Se4O7 by Materials Project. United States. doi:https://doi.org/10.17188/1752663
The Materials Project. 2020. "Materials Data on K2Re3Se4O7 by Materials Project". United States. doi:https://doi.org/10.17188/1752663. https://www.osti.gov/servlets/purl/1752663. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1752663,
title = {Materials Data on K2Re3Se4O7 by Materials Project},
author = {The Materials Project},
abstractNote = {K2Re3Se4O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to one Se2- and four O2- atoms. The K–Se bond length is 3.51 Å. There are a spread of K–O bond distances ranging from 2.64–3.12 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.39 Å. There are three inequivalent Re+6.67+ sites. In the first Re+6.67+ site, Re+6.67+ is bonded in a water-like geometry to four Se2- and two O2- atoms. There are a spread of Re–Se bond distances ranging from 2.70–2.76 Å. There is one shorter (1.75 Å) and one longer (1.76 Å) Re–O bond length. In the second Re+6.67+ site, Re+6.67+ is bonded in a distorted single-bond geometry to four Se2- and one O2- atom. There are one shorter (2.48 Å) and three longer (2.49 Å) Re–Se bond lengths. The Re–O bond length is 1.70 Å. In the third Re+6.67+ site, Re+6.67+ is bonded in a distorted single-bond geometry to four Se2- and one O2- atom. There are a spread of Re–Se bond distances ranging from 2.48–2.52 Å. The Re–O bond length is 1.72 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, three Re+6.67+, and two O2- atoms. There are one shorter (3.00 Å) and one longer (3.36 Å) Se–O bond lengths. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re+6.67+ and three O2- atoms. There are a spread of Se–O bond distances ranging from 3.05–3.62 Å. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re+6.67+ and one O2- atom. The Se–O bond length is 3.01 Å. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re+6.67+ and one O2- atom. The Se–O bond length is 3.02 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Re+6.67+, and two Se2- atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one K1+, one Re+6.67+, and one Se2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one Re+6.67+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Re+6.67+, and two Se2- atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Se2- and two O2- atoms. There is one shorter (1.35 Å) and one longer (1.40 Å) O–O bond length. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Se2-, and one O2- atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one O2- atom.},
doi = {10.17188/1752663},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}