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Title: Materials Data on Cs3KZr2(Si3O10)2 by Materials Project

Abstract

Cs3KZr2(Si3O10)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Cs sites. In the first Cs site, Cs is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.63 Å. In the second Cs site, Cs is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.45 Å. In the third Cs site, Cs is bonded in a 1-coordinate geometry to nine O atoms. There are a spread of Cs–O bond distances ranging from 2.97–3.61 Å. K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.73–3.31 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.10–2.14 Å. In the second Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.08–2.18more » Å. There are six inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–53°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–57°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–43°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–42°. There is two shorter (1.63 Å) and two longer (1.66 Å) Si–O bond length. There are twenty inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Cs, one Zr, and one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to one K, one Zr, and one Si atom. In the third O site, O is bonded in a 2-coordinate geometry to one Cs, one K, one Zr, and one Si atom. In the fourth O site, O is bonded in a 2-coordinate geometry to two Cs, one Zr, and one Si atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one K, one Zr, and one Si atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Cs, one Zr, and one Si atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Cs and two Si atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Cs and two Si atoms. In the ninth O site, O is bonded in a 2-coordinate geometry to two Cs, one Zr, and one Si atom. In the tenth O site, O is bonded in a 2-coordinate geometry to one Cs, one K, one Zr, and one Si atom. In the eleventh O site, O is bonded in a 2-coordinate geometry to one Cs, one Zr, and one Si atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to two Cs, one Zr, and one Si atom. In the thirteenth O site, O is bonded in a 2-coordinate geometry to two Cs, one Zr, and one Si atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one Cs, one Zr, and one Si atom. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Cs and two Si atoms. In the sixteenth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Cs and two Si atoms. In the seventeenth O site, O is bonded in a distorted bent 120 degrees geometry to two Cs and two Si atoms. In the eighteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Cs and two Si atoms. In the nineteenth O site, O is bonded in an L-shaped geometry to two equivalent K atoms. In the twentieth O site, O is bonded in a 3-coordinate geometry to three Cs atoms.« less

Publication Date:
Other Number(s):
mp-1226678
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; Cs3KZr2(Si3O10)2; Cs-K-O-Si-Zr
OSTI Identifier:
1662919
DOI:
https://doi.org/10.17188/1662919

Citation Formats

The Materials Project. Materials Data on Cs3KZr2(Si3O10)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1662919.
The Materials Project. Materials Data on Cs3KZr2(Si3O10)2 by Materials Project. United States. doi:https://doi.org/10.17188/1662919
The Materials Project. 2020. "Materials Data on Cs3KZr2(Si3O10)2 by Materials Project". United States. doi:https://doi.org/10.17188/1662919. https://www.osti.gov/servlets/purl/1662919. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1662919,
title = {Materials Data on Cs3KZr2(Si3O10)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs3KZr2(Si3O10)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Cs sites. In the first Cs site, Cs is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.63 Å. In the second Cs site, Cs is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.45 Å. In the third Cs site, Cs is bonded in a 1-coordinate geometry to nine O atoms. There are a spread of Cs–O bond distances ranging from 2.97–3.61 Å. K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.73–3.31 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.10–2.14 Å. In the second Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.08–2.18 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–53°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–57°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–43°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–42°. There is two shorter (1.63 Å) and two longer (1.66 Å) Si–O bond length. There are twenty inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Cs, one Zr, and one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to one K, one Zr, and one Si atom. In the third O site, O is bonded in a 2-coordinate geometry to one Cs, one K, one Zr, and one Si atom. In the fourth O site, O is bonded in a 2-coordinate geometry to two Cs, one Zr, and one Si atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one K, one Zr, and one Si atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Cs, one Zr, and one Si atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Cs and two Si atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Cs and two Si atoms. In the ninth O site, O is bonded in a 2-coordinate geometry to two Cs, one Zr, and one Si atom. In the tenth O site, O is bonded in a 2-coordinate geometry to one Cs, one K, one Zr, and one Si atom. In the eleventh O site, O is bonded in a 2-coordinate geometry to one Cs, one Zr, and one Si atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to two Cs, one Zr, and one Si atom. In the thirteenth O site, O is bonded in a 2-coordinate geometry to two Cs, one Zr, and one Si atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one Cs, one Zr, and one Si atom. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Cs and two Si atoms. In the sixteenth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Cs and two Si atoms. In the seventeenth O site, O is bonded in a distorted bent 120 degrees geometry to two Cs and two Si atoms. In the eighteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Cs and two Si atoms. In the nineteenth O site, O is bonded in an L-shaped geometry to two equivalent K atoms. In the twentieth O site, O is bonded in a 3-coordinate geometry to three Cs atoms.},
doi = {10.17188/1662919},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}