DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on CaNdGa3O7 by Materials Project

Abstract

CaNdGa3O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–3.08 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.91 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.86 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form distorted corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.88 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form distorted corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.89 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+, one Nd3+, and two Ga3+ atoms to form a mixture of distorted corner and edge-sharing OCaNdGa2 tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry tomore » two equivalent Nd3+ and two Ga3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Nd3+, and two Ga3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Nd3+, and two Ga3+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Ca2+, one Nd3+, and one Ga3+ atom to form a mixture of distorted corner and edge-sharing OCa2NdGa tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Nd3+, and one Ga3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1227170
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CaNdGa3O7; Ca-Ga-Nd-O
OSTI Identifier:
1686894
DOI:
https://doi.org/10.17188/1686894

Citation Formats

The Materials Project. Materials Data on CaNdGa3O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1686894.
The Materials Project. Materials Data on CaNdGa3O7 by Materials Project. United States. doi:https://doi.org/10.17188/1686894
The Materials Project. 2020. "Materials Data on CaNdGa3O7 by Materials Project". United States. doi:https://doi.org/10.17188/1686894. https://www.osti.gov/servlets/purl/1686894. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1686894,
title = {Materials Data on CaNdGa3O7 by Materials Project},
author = {The Materials Project},
abstractNote = {CaNdGa3O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–3.08 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.91 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.86 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form distorted corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.88 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form distorted corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.89 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+, one Nd3+, and two Ga3+ atoms to form a mixture of distorted corner and edge-sharing OCaNdGa2 tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nd3+ and two Ga3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Nd3+, and two Ga3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Nd3+, and two Ga3+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Ca2+, one Nd3+, and one Ga3+ atom to form a mixture of distorted corner and edge-sharing OCa2NdGa tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Nd3+, and one Ga3+ atom.},
doi = {10.17188/1686894},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}