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Title: Materials Data on K2Na6Zn4Si14O45 by Materials Project

Abstract

K2Na6Zn4Si14O45 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.73–3.10 Å. There are four inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.24–2.44 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.25–2.72 Å. In the third Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.96 Å. In the fourth Na site, Na is bonded in a 3-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.30–3.05 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.02 Å. In the second Zn site, Znmore » is bonded to four O atoms to form ZnO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.01 Å. There are seven inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra and corners with three SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZnO4 tetrahedra and corners with two SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra and corners with three SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the second O site, O is bonded in a 2-coordinate geometry to one K and two Si atoms. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Zn, and one Si atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to one Na, one Zn, and one Si atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a rectangular see-saw-like geometry to two Na, one Zn, and one Si atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Zn and one Si atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the eleventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twelfth O site, O is bonded in a distorted rectangular see-saw-like geometry to one K, one Na, one Zn, and one Si atom. In the thirteenth O site, O is bonded to two equivalent Na, one Zn, and one Si atom to form corner-sharing ONa2ZnSi tetrahedra. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Zn, and one Si atom. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to one K, one Zn, and one Si atom. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to one Na and two Si atoms. In the twentieth O site, O is bonded in a distorted single-bond geometry to one Na atom. In the twenty-first O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one O atom. The O–O bond length is 1.23 Å. In the twenty-second O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one O atom. In the twenty-third O site, O is bonded in a distorted L-shaped geometry to one K and one Na atom. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to two Na atoms.« less

Publication Date:
Other Number(s):
mp-1196368
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; K2Na6Zn4Si14O45; K-Na-O-Si-Zn
OSTI Identifier:
1752708
DOI:
https://doi.org/10.17188/1752708

Citation Formats

The Materials Project. Materials Data on K2Na6Zn4Si14O45 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1752708.
The Materials Project. Materials Data on K2Na6Zn4Si14O45 by Materials Project. United States. doi:https://doi.org/10.17188/1752708
The Materials Project. 2020. "Materials Data on K2Na6Zn4Si14O45 by Materials Project". United States. doi:https://doi.org/10.17188/1752708. https://www.osti.gov/servlets/purl/1752708. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1752708,
title = {Materials Data on K2Na6Zn4Si14O45 by Materials Project},
author = {The Materials Project},
abstractNote = {K2Na6Zn4Si14O45 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.73–3.10 Å. There are four inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.24–2.44 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.25–2.72 Å. In the third Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.96 Å. In the fourth Na site, Na is bonded in a 3-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.30–3.05 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.02 Å. In the second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.01 Å. There are seven inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra and corners with three SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZnO4 tetrahedra and corners with two SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra and corners with three SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the second O site, O is bonded in a 2-coordinate geometry to one K and two Si atoms. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Zn, and one Si atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to one Na, one Zn, and one Si atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a rectangular see-saw-like geometry to two Na, one Zn, and one Si atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Zn and one Si atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the eleventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twelfth O site, O is bonded in a distorted rectangular see-saw-like geometry to one K, one Na, one Zn, and one Si atom. In the thirteenth O site, O is bonded to two equivalent Na, one Zn, and one Si atom to form corner-sharing ONa2ZnSi tetrahedra. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Zn, and one Si atom. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to one K, one Zn, and one Si atom. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to one Na and two Si atoms. In the twentieth O site, O is bonded in a distorted single-bond geometry to one Na atom. In the twenty-first O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one O atom. The O–O bond length is 1.23 Å. In the twenty-second O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one O atom. In the twenty-third O site, O is bonded in a distorted L-shaped geometry to one K and one Na atom. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to two Na atoms.},
doi = {10.17188/1752708},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}