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Title: Materials Data on NdTa3O9 by Materials Project

Abstract

NdTa3O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.78 Å. In the second Nd3+ site, Nd3+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.51–2.87 Å. There are six inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–24°. There are a spread of Ta–O bond distances ranging from 1.97–2.00 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 2–24°. There are a spread of Ta–O bond distances ranging from 1.90–2.14 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–28°. There are a spread of Ta–O bond distances ranging from 1.92–2.08 Å. In the fourth Ta5+ site, Ta5+ is bonded tomore » six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 2–25°. There are a spread of Ta–O bond distances ranging from 1.91–2.12 Å. In the fifth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–28°. There are a spread of Ta–O bond distances ranging from 1.92–2.10 Å. In the sixth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–25°. There are a spread of Ta–O bond distances ranging from 1.94–2.03 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the eighth O2- site, O2- is bonded to two equivalent Nd3+ and two Ta5+ atoms to form distorted edge-sharing ONd2Ta2 trigonal pyramids. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and two Ta5+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Nd3+ and two Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nd3+ and two Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Nd3+ and two Ta5+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two Ta5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to one Nd3+ and two Ta5+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two Ta5+ atoms.« less

Publication Date:
Other Number(s):
mp-1173443
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; NdTa3O9; Nd-O-Ta
OSTI Identifier:
1705447
DOI:
https://doi.org/10.17188/1705447

Citation Formats

The Materials Project. Materials Data on NdTa3O9 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1705447.
The Materials Project. Materials Data on NdTa3O9 by Materials Project. United States. doi:https://doi.org/10.17188/1705447
The Materials Project. 2019. "Materials Data on NdTa3O9 by Materials Project". United States. doi:https://doi.org/10.17188/1705447. https://www.osti.gov/servlets/purl/1705447. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1705447,
title = {Materials Data on NdTa3O9 by Materials Project},
author = {The Materials Project},
abstractNote = {NdTa3O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.78 Å. In the second Nd3+ site, Nd3+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.51–2.87 Å. There are six inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–24°. There are a spread of Ta–O bond distances ranging from 1.97–2.00 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 2–24°. There are a spread of Ta–O bond distances ranging from 1.90–2.14 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–28°. There are a spread of Ta–O bond distances ranging from 1.92–2.08 Å. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 2–25°. There are a spread of Ta–O bond distances ranging from 1.91–2.12 Å. In the fifth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–28°. There are a spread of Ta–O bond distances ranging from 1.92–2.10 Å. In the sixth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–25°. There are a spread of Ta–O bond distances ranging from 1.94–2.03 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the eighth O2- site, O2- is bonded to two equivalent Nd3+ and two Ta5+ atoms to form distorted edge-sharing ONd2Ta2 trigonal pyramids. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and two Ta5+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Nd3+ and two Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nd3+ and two Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Nd3+ and two Ta5+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two Ta5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to one Nd3+ and two Ta5+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two Ta5+ atoms.},
doi = {10.17188/1705447},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}