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Title: Materials Data on K3ErSi3(HO5)2 by Materials Project

Abstract

K3ErSi3(HO5)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to two equivalent H1+ and nine O2- atoms. Both K–H bond lengths are 2.94 Å. There are a spread of K–O bond distances ranging from 2.67–3.24 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 2.72–3.03 Å. Er3+ is bonded to six O2- atoms to form ErO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Er–O bond distances ranging from 2.19–2.34 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent ErO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–55°. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent ErO6 octahedra and a cornercorner withmore » one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–47°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 1.01 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Er3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Er3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Er3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three equivalent K1+, one Si4+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Er3+, and one Si4+ atom.« less

Publication Date:
Other Number(s):
mp-758527
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; K3ErSi3(HO5)2; Er-H-K-O-Si
OSTI Identifier:
1291100
DOI:
10.17188/1291100

Citation Formats

The Materials Project. Materials Data on K3ErSi3(HO5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291100.
The Materials Project. Materials Data on K3ErSi3(HO5)2 by Materials Project. United States. doi:10.17188/1291100.
The Materials Project. 2020. "Materials Data on K3ErSi3(HO5)2 by Materials Project". United States. doi:10.17188/1291100. https://www.osti.gov/servlets/purl/1291100. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1291100,
title = {Materials Data on K3ErSi3(HO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {K3ErSi3(HO5)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to two equivalent H1+ and nine O2- atoms. Both K–H bond lengths are 2.94 Å. There are a spread of K–O bond distances ranging from 2.67–3.24 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 2.72–3.03 Å. Er3+ is bonded to six O2- atoms to form ErO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Er–O bond distances ranging from 2.19–2.34 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent ErO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–55°. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent ErO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–47°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 1.01 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Er3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Er3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Er3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three equivalent K1+, one Si4+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Er3+, and one Si4+ atom.},
doi = {10.17188/1291100},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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