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Title: Materials Data on Ca2YAgO5 by Materials Project

Abstract

Ca2YAgO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.96 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.49 Å. In the third Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.49 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.97 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to four O2- atoms to form YO4 tetrahedra that share corners with two AgO6 octahedra and corners with two equivalent YO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are a spread of Y–O bond distances ranging from 2.13–2.23 Å. In the second Y3+ site, Y3+ is bonded to four O2- atoms to formmore » YO4 tetrahedra that share corners with two AgO6 octahedra and corners with two equivalent YO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Y–O bond distances ranging from 2.13–2.23 Å. There are two inequivalent Ag3+ sites. In the first Ag3+ site, Ag3+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with four equivalent AgO6 octahedra and corners with two YO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–32°. There are a spread of Ag–O bond distances ranging from 2.12–2.35 Å. In the second Ag3+ site, Ag3+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with four equivalent AgO6 octahedra and corners with two YO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–32°. There are a spread of Ag–O bond distances ranging from 2.12–2.32 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Y3+ atoms to form OCa2Y2 tetrahedra that share corners with two equivalent OCa2Y2 tetrahedra and corners with eight OCa2YAg trigonal pyramids. In the second O2- site, O2- is bonded to two Ca2+ and two Y3+ atoms to form OCa2Y2 tetrahedra that share corners with two equivalent OCa2Y2 tetrahedra and corners with eight OCa2YAg trigonal pyramids. In the third O2- site, O2- is bonded to two Ca2+, one Y3+, and one Ag3+ atom to form distorted OCa2YAg trigonal pyramids that share corners with four OCa2Y2 tetrahedra and corners with four OCa2YAg trigonal pyramids. In the fourth O2- site, O2- is bonded to two Ca2+, one Y3+, and one Ag3+ atom to form distorted OCa2YAg trigonal pyramids that share corners with four OCa2Y2 tetrahedra and corners with four OCa2YAg trigonal pyramids. In the fifth O2- site, O2- is bonded to two Ca2+, one Y3+, and one Ag3+ atom to form distorted OCa2YAg trigonal pyramids that share corners with four OCa2Y2 tetrahedra and corners with four OCa2YAg trigonal pyramids. In the sixth O2- site, O2- is bonded to two Ca2+, one Y3+, and one Ag3+ atom to form distorted OCa2YAg trigonal pyramids that share corners with four OCa2Y2 tetrahedra and corners with four OCa2YAg trigonal pyramids. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Ca2+ and two Ag3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ag3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ag3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to four Ca2+ and two Ag3+ atoms.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1321350
Report Number(s):
mvc-5327
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; Ca2YAgO5; Ag-Ca-O-Y

Citation Formats

The Materials Project. Materials Data on Ca2YAgO5 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1321350.
The Materials Project. Materials Data on Ca2YAgO5 by Materials Project. United States. https://doi.org/10.17188/1321350
The Materials Project. Sat . "Materials Data on Ca2YAgO5 by Materials Project". United States. https://doi.org/10.17188/1321350. https://www.osti.gov/servlets/purl/1321350.
@article{osti_1321350,
title = {Materials Data on Ca2YAgO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2YAgO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.96 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.49 Å. In the third Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.49 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.97 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to four O2- atoms to form YO4 tetrahedra that share corners with two AgO6 octahedra and corners with two equivalent YO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are a spread of Y–O bond distances ranging from 2.13–2.23 Å. In the second Y3+ site, Y3+ is bonded to four O2- atoms to form YO4 tetrahedra that share corners with two AgO6 octahedra and corners with two equivalent YO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Y–O bond distances ranging from 2.13–2.23 Å. There are two inequivalent Ag3+ sites. In the first Ag3+ site, Ag3+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with four equivalent AgO6 octahedra and corners with two YO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–32°. There are a spread of Ag–O bond distances ranging from 2.12–2.35 Å. In the second Ag3+ site, Ag3+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with four equivalent AgO6 octahedra and corners with two YO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–32°. There are a spread of Ag–O bond distances ranging from 2.12–2.32 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Y3+ atoms to form OCa2Y2 tetrahedra that share corners with two equivalent OCa2Y2 tetrahedra and corners with eight OCa2YAg trigonal pyramids. In the second O2- site, O2- is bonded to two Ca2+ and two Y3+ atoms to form OCa2Y2 tetrahedra that share corners with two equivalent OCa2Y2 tetrahedra and corners with eight OCa2YAg trigonal pyramids. In the third O2- site, O2- is bonded to two Ca2+, one Y3+, and one Ag3+ atom to form distorted OCa2YAg trigonal pyramids that share corners with four OCa2Y2 tetrahedra and corners with four OCa2YAg trigonal pyramids. In the fourth O2- site, O2- is bonded to two Ca2+, one Y3+, and one Ag3+ atom to form distorted OCa2YAg trigonal pyramids that share corners with four OCa2Y2 tetrahedra and corners with four OCa2YAg trigonal pyramids. In the fifth O2- site, O2- is bonded to two Ca2+, one Y3+, and one Ag3+ atom to form distorted OCa2YAg trigonal pyramids that share corners with four OCa2Y2 tetrahedra and corners with four OCa2YAg trigonal pyramids. In the sixth O2- site, O2- is bonded to two Ca2+, one Y3+, and one Ag3+ atom to form distorted OCa2YAg trigonal pyramids that share corners with four OCa2Y2 tetrahedra and corners with four OCa2YAg trigonal pyramids. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Ca2+ and two Ag3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ag3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ag3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to four Ca2+ and two Ag3+ atoms.},
doi = {10.17188/1321350},
url = {https://www.osti.gov/biblio/1321350}, journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {2}
}