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Title: Materials Data on K2ZrSi2O7 by Materials Project

Abstract

K2ZrSi2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.15 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.34 Å. In the third 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 2.89–3.26 Å. In the fourth 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 2.88–3.22 Å. In the fifth K1+ site, K1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.93–3.25 Å. In the sixth K1+ site, K1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.93–3.33 Å. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bondedmore » to six O2- atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.18 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.17 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.09–2.13 Å. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three ZrO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–36°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three ZrO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–36°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three ZrO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–29°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three ZrO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–29°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three ZrO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–41°. There is three shorter (1.63 Å) and one longer (1.67 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three ZrO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–42°. There is three shorter (1.63 Å) and one longer (1.67 Å) Si–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three K1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Zr4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Zr4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three K1+, one Zr4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Zr4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Zr4+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Zr4+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Si4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Si4+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Zr4+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three K1+, one Zr4+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Zr4+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Zr4+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Zr4+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Zr4+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Zr4+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Zr4+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three K1+ and two Si4+ atoms.« less

Publication Date:
Other Number(s):
mp-1019792
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; K2ZrSi2O7; K-O-Si-Zr
OSTI Identifier:
1350856
DOI:
10.17188/1350856

Citation Formats

The Materials Project. Materials Data on K2ZrSi2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1350856.
The Materials Project. Materials Data on K2ZrSi2O7 by Materials Project. United States. doi:10.17188/1350856.
The Materials Project. 2020. "Materials Data on K2ZrSi2O7 by Materials Project". United States. doi:10.17188/1350856. https://www.osti.gov/servlets/purl/1350856. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1350856,
title = {Materials Data on K2ZrSi2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {K2ZrSi2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.15 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.34 Å. In the third 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 2.89–3.26 Å. In the fourth 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 2.88–3.22 Å. In the fifth K1+ site, K1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.93–3.25 Å. In the sixth K1+ site, K1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.93–3.33 Å. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.18 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.17 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.09–2.13 Å. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three ZrO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–36°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three ZrO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–36°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three ZrO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–29°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three ZrO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–29°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three ZrO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–41°. There is three shorter (1.63 Å) and one longer (1.67 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three ZrO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–42°. There is three shorter (1.63 Å) and one longer (1.67 Å) Si–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three K1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Zr4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Zr4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three K1+, one Zr4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Zr4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Zr4+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Zr4+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Si4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Si4+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Zr4+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three K1+, one Zr4+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Zr4+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Zr4+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Zr4+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Zr4+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Zr4+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Zr4+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three K1+ and two Si4+ atoms.},
doi = {10.17188/1350856},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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