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Title: Materials Data on NdBiRu2O7 by Materials Project

Abstract

NdBiRu2O7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Nd3+ is bonded to eight O2- atoms to form distorted NdO8 hexagonal bipyramids that share edges with two equivalent NdO8 hexagonal bipyramids, edges with four equivalent BiO8 hexagonal bipyramids, and edges with six RuO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.26–2.58 Å. There are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra, edges with two equivalent BiO8 hexagonal bipyramids, and edges with four equivalent NdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–48°. There are two shorter (2.01 Å) and four longer (2.02 Å) Ru–O bond lengths. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra, edges with two equivalent NdO8 hexagonal bipyramids, and edges with four equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are four shorter (2.00 Å) and two longer (2.02 Å) Ru–O bond lengths. Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share edgesmore » with two equivalent BiO8 hexagonal bipyramids, edges with four equivalent NdO8 hexagonal bipyramids, and edges with six RuO6 octahedra. There are two shorter (2.25 Å) and six longer (2.57 Å) Bi–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Bi3+ atoms to form ONd2Bi2 tetrahedra that share corners with six ONd2Bi2 tetrahedra and an edgeedge with one ONd2Ru2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, two Ru4+, and one Bi3+ atom. In the third O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Ru4+ atoms to form a mixture of distorted corner and edge-sharing ONd2Ru2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ru4+ and two equivalent Bi3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1220214
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; NdBiRu2O7; Bi-Nd-O-Ru
OSTI Identifier:
1681627
DOI:
https://doi.org/10.17188/1681627

Citation Formats

The Materials Project. Materials Data on NdBiRu2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1681627.
The Materials Project. Materials Data on NdBiRu2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1681627
The Materials Project. 2020. "Materials Data on NdBiRu2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1681627. https://www.osti.gov/servlets/purl/1681627. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1681627,
title = {Materials Data on NdBiRu2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {NdBiRu2O7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Nd3+ is bonded to eight O2- atoms to form distorted NdO8 hexagonal bipyramids that share edges with two equivalent NdO8 hexagonal bipyramids, edges with four equivalent BiO8 hexagonal bipyramids, and edges with six RuO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.26–2.58 Å. There are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra, edges with two equivalent BiO8 hexagonal bipyramids, and edges with four equivalent NdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–48°. There are two shorter (2.01 Å) and four longer (2.02 Å) Ru–O bond lengths. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra, edges with two equivalent NdO8 hexagonal bipyramids, and edges with four equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are four shorter (2.00 Å) and two longer (2.02 Å) Ru–O bond lengths. Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share edges with two equivalent BiO8 hexagonal bipyramids, edges with four equivalent NdO8 hexagonal bipyramids, and edges with six RuO6 octahedra. There are two shorter (2.25 Å) and six longer (2.57 Å) Bi–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Bi3+ atoms to form ONd2Bi2 tetrahedra that share corners with six ONd2Bi2 tetrahedra and an edgeedge with one ONd2Ru2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, two Ru4+, and one Bi3+ atom. In the third O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Ru4+ atoms to form a mixture of distorted corner and edge-sharing ONd2Ru2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ru4+ and two equivalent Bi3+ atoms.},
doi = {10.17188/1681627},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}