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Title: Materials Data on K3LuSi2O7 by Materials Project

Abstract

K3LuSi2O7 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted q6 geometry to nine equivalent O2- atoms. There are six shorter (2.88 Å) and three longer (3.05 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to six equivalent O2- atoms. All K–O bond lengths are 2.81 Å. Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Lu–O bond lengths are 2.22 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent LuO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 19°. There is three shorter (1.64 Å) and one longer (1.67 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Lu3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms.

Publication Date:
Other Number(s):
mp-557543
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; K3LuSi2O7; K-Lu-O-Si
OSTI Identifier:
1269889
DOI:
10.17188/1269889

Citation Formats

The Materials Project. Materials Data on K3LuSi2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269889.
The Materials Project. Materials Data on K3LuSi2O7 by Materials Project. United States. doi:10.17188/1269889.
The Materials Project. 2020. "Materials Data on K3LuSi2O7 by Materials Project". United States. doi:10.17188/1269889. https://www.osti.gov/servlets/purl/1269889. Pub date:Fri Jul 24 00:00:00 EDT 2020
@article{osti_1269889,
title = {Materials Data on K3LuSi2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {K3LuSi2O7 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted q6 geometry to nine equivalent O2- atoms. There are six shorter (2.88 Å) and three longer (3.05 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to six equivalent O2- atoms. All K–O bond lengths are 2.81 Å. Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Lu–O bond lengths are 2.22 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent LuO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 19°. There is three shorter (1.64 Å) and one longer (1.67 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Lu3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms.},
doi = {10.17188/1269889},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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