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Title: Materials Data on K4Sr(SiO3)3 by Materials Project

Abstract

K4SrSi3O9 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.84–3.21 Å. In the second K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with two equivalent KO6 octahedra, corners with four equivalent SiO4 tetrahedra, edges with two equivalent KO6 octahedra, edges with two equivalent SrO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of K–O bond distances ranging from 2.60–2.97 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are four shorter (2.86 Å) and one longer (2.91 Å) K–O bond lengths. In the fourth K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with six SiO4 tetrahedra, edges with two equivalent KO6 octahedra, and faces with two equivalent SrO6 octahedra. There are a spread of K–O bond distances ranging from 2.75–2.93 Å. Sr2+ is bonded to six O2-more » atoms to form SrO6 octahedra that share corners with six SiO4 tetrahedra, edges with two equivalent KO6 octahedra, and faces with two equivalent KO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.41–2.62 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 SrO6 octahedra, corners with four KO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–74°. There is two shorter (1.62 Å) and two longer (1.69 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent KO6 octahedra, corners with two equivalent SrO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with two equivalent KO6 octahedra. The corner-sharing octahedra tilt angles range from 3–79°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Sr2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Sr2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three K1+ and two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+, one Sr2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Sr2+, and one Si4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-560535
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; K4Sr(SiO3)3; K-O-Si-Sr
OSTI Identifier:
1271526
DOI:
https://doi.org/10.17188/1271526

Citation Formats

The Materials Project. Materials Data on K4Sr(SiO3)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1271526.
The Materials Project. Materials Data on K4Sr(SiO3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1271526
The Materials Project. 2020. "Materials Data on K4Sr(SiO3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1271526. https://www.osti.gov/servlets/purl/1271526. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1271526,
title = {Materials Data on K4Sr(SiO3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {K4SrSi3O9 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.84–3.21 Å. In the second K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with two equivalent KO6 octahedra, corners with four equivalent SiO4 tetrahedra, edges with two equivalent KO6 octahedra, edges with two equivalent SrO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of K–O bond distances ranging from 2.60–2.97 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are four shorter (2.86 Å) and one longer (2.91 Å) K–O bond lengths. In the fourth K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with six SiO4 tetrahedra, edges with two equivalent KO6 octahedra, and faces with two equivalent SrO6 octahedra. There are a spread of K–O bond distances ranging from 2.75–2.93 Å. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six SiO4 tetrahedra, edges with two equivalent KO6 octahedra, and faces with two equivalent KO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.41–2.62 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 SrO6 octahedra, corners with four KO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–74°. There is two shorter (1.62 Å) and two longer (1.69 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent KO6 octahedra, corners with two equivalent SrO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with two equivalent KO6 octahedra. The corner-sharing octahedra tilt angles range from 3–79°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Sr2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Sr2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three K1+ and two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+, one Sr2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Sr2+, and one Si4+ atom.},
doi = {10.17188/1271526},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 22 00:00:00 EDT 2020},
month = {Wed Jul 22 00:00:00 EDT 2020}
}