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Title: Materials Data on Ca2Nb2O7 by Materials Project

Abstract

Ca2Nb2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.80 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.52 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.60 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–3.01 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 22–45°. There are a spread of Nb–O bond distances ranging from 1.87–2.33 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 27–45°.more » There are a spread of Nb–O bond distances ranging from 1.83–2.34 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 22–42°. There are a spread of Nb–O bond distances ranging from 1.87–2.29 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 27–42°. There are a spread of Nb–O bond distances ranging from 1.87–2.31 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ca2+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OCa3Nb tetrahedra. In the second O2- site, O2- is bonded to two Ca2+ and two Nb5+ atoms to form a mixture of distorted corner and edge-sharing OCa2Nb2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded to two Ca2+ and two Nb5+ atoms to form a mixture of distorted corner and edge-sharing OCa2Nb2 tetrahedra. In the fifth O2- site, O2- is bonded to three Ca2+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OCa3Nb tetrahedra. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent Nb5+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the eleventh O2- site, O2- is bonded to three Ca2+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OCa3Nb tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+ and two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded to two Ca2+ and two Nb5+ atoms to form distorted OCa2Nb2 tetrahedra that share corners with four OCa3Nb tetrahedra and an edgeedge with one OCa2Nb2 tetrahedra.« less

Publication Date:
Other Number(s):
mp-13979
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; Ca2Nb2O7; Ca-Nb-O
OSTI Identifier:
1189855
DOI:
https://doi.org/10.17188/1189855

Citation Formats

The Materials Project. Materials Data on Ca2Nb2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1189855.
The Materials Project. Materials Data on Ca2Nb2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1189855
The Materials Project. 2020. "Materials Data on Ca2Nb2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1189855. https://www.osti.gov/servlets/purl/1189855. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1189855,
title = {Materials Data on Ca2Nb2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2Nb2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.80 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.52 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.60 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–3.01 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 22–45°. There are a spread of Nb–O bond distances ranging from 1.87–2.33 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 27–45°. There are a spread of Nb–O bond distances ranging from 1.83–2.34 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 22–42°. There are a spread of Nb–O bond distances ranging from 1.87–2.29 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 27–42°. There are a spread of Nb–O bond distances ranging from 1.87–2.31 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ca2+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OCa3Nb tetrahedra. In the second O2- site, O2- is bonded to two Ca2+ and two Nb5+ atoms to form a mixture of distorted corner and edge-sharing OCa2Nb2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded to two Ca2+ and two Nb5+ atoms to form a mixture of distorted corner and edge-sharing OCa2Nb2 tetrahedra. In the fifth O2- site, O2- is bonded to three Ca2+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OCa3Nb tetrahedra. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent Nb5+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the eleventh O2- site, O2- is bonded to three Ca2+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OCa3Nb tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+ and two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded to two Ca2+ and two Nb5+ atoms to form distorted OCa2Nb2 tetrahedra that share corners with four OCa3Nb tetrahedra and an edgeedge with one OCa2Nb2 tetrahedra.},
doi = {10.17188/1189855},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}