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Title: Materials Data on K4H5(SeO4)4 by Materials Project

Abstract

K4H5(SeO4)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 9-coordinate geometry to one H and eight O atoms. The K–H bond length is 2.82 Å. There are a spread of K–O bond distances ranging from 2.78–3.08 Å. In the second K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.74–2.97 Å. There are three inequivalent H sites. In the first H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. In the second H site, H is bonded in a distorted linear geometry to one K and two O atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. In the third H site, H is bonded in a linear geometry to two equivalent O atoms. Both H–O bond lengths are 1.22 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a tetrahedral geometry to four Omore » atoms. There are a spread of Se–O bond distances ranging from 1.65–1.78 Å. In the second Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.69–1.87 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two K and one Se atom. In the second O site, O is bonded in a distorted single-bond geometry to two K, one H, and one Se atom. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent K and one Se atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one K, one H, and one Se atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two K, one H, and one Se atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one K, one H, and one Se atom. In the seventh O site, O is bonded in a 1-coordinate geometry to three K and one Se atom. In the eighth O site, O is bonded in a 1-coordinate geometry to one K, one H, and one Se atom.« less

Publication Date:
Other Number(s):
mp-1211818
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; K4H5(SeO4)4; H-K-O-Se
OSTI Identifier:
1654929
DOI:
https://doi.org/10.17188/1654929

Citation Formats

The Materials Project. Materials Data on K4H5(SeO4)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1654929.
The Materials Project. Materials Data on K4H5(SeO4)4 by Materials Project. United States. doi:https://doi.org/10.17188/1654929
The Materials Project. 2020. "Materials Data on K4H5(SeO4)4 by Materials Project". United States. doi:https://doi.org/10.17188/1654929. https://www.osti.gov/servlets/purl/1654929. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1654929,
title = {Materials Data on K4H5(SeO4)4 by Materials Project},
author = {The Materials Project},
abstractNote = {K4H5(SeO4)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 9-coordinate geometry to one H and eight O atoms. The K–H bond length is 2.82 Å. There are a spread of K–O bond distances ranging from 2.78–3.08 Å. In the second K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.74–2.97 Å. There are three inequivalent H sites. In the first H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. In the second H site, H is bonded in a distorted linear geometry to one K and two O atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. In the third H site, H is bonded in a linear geometry to two equivalent O atoms. Both H–O bond lengths are 1.22 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.65–1.78 Å. In the second Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.69–1.87 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two K and one Se atom. In the second O site, O is bonded in a distorted single-bond geometry to two K, one H, and one Se atom. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent K and one Se atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one K, one H, and one Se atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two K, one H, and one Se atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one K, one H, and one Se atom. In the seventh O site, O is bonded in a 1-coordinate geometry to three K and one Se atom. In the eighth O site, O is bonded in a 1-coordinate geometry to one K, one H, and one Se atom.},
doi = {10.17188/1654929},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}