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Title: Materials Data on K3ErSi2O7 by Materials Project

Abstract

K3ErSi2O7 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All K–O bond lengths are 2.77 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.04 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.93 Å) and three longer (3.00 Å) K–O bond lengths. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six equivalent O2- atoms to form distorted ErO6 pentagonal pyramids that share corners with six equivalent SiO4 tetrahedra. All Er–O bond lengths are 2.28 Å. In the second Er3+ site, Er3+ is bonded to six equivalent O2- atoms to form ErO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Er–O bond lengths are 2.24 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent ErO6 octahedra, a cornercorner with one ErO6 pentagonal pyramid,more » and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 12°. There is three shorter (1.64 Å) and one longer (1.69 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Er3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four K1+, one Er3+, and one Si4+ atom.« less

Publication Date:
Other Number(s):
mp-16597
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; K3ErSi2O7; Er-K-O-Si
OSTI Identifier:
1192049
DOI:
https://doi.org/10.17188/1192049

Citation Formats

The Materials Project. Materials Data on K3ErSi2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192049.
The Materials Project. Materials Data on K3ErSi2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1192049
The Materials Project. 2020. "Materials Data on K3ErSi2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1192049. https://www.osti.gov/servlets/purl/1192049. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1192049,
title = {Materials Data on K3ErSi2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {K3ErSi2O7 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All K–O bond lengths are 2.77 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.04 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.93 Å) and three longer (3.00 Å) K–O bond lengths. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six equivalent O2- atoms to form distorted ErO6 pentagonal pyramids that share corners with six equivalent SiO4 tetrahedra. All Er–O bond lengths are 2.28 Å. In the second Er3+ site, Er3+ is bonded to six equivalent O2- atoms to form ErO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Er–O bond lengths are 2.24 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent ErO6 octahedra, a cornercorner with one ErO6 pentagonal pyramid, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 12°. There is three shorter (1.64 Å) and one longer (1.69 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Er3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four K1+, one Er3+, and one Si4+ atom.},
doi = {10.17188/1192049},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}