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Title: Materials Data on Ba2YTlV2O7 by Materials Project

Abstract

Ba2YV2TlO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to five O2- atoms to form distorted BaO5 square pyramids that share corners with five BaO5 square pyramids, corners with four equivalent VO5 trigonal bipyramids, edges with four equivalent TlO6 octahedra, and edges with four equivalent BaO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.54–2.84 Å. In the second Ba2+ site, Ba2+ is bonded to five O2- atoms to form distorted BaO5 square pyramids that share corners with five BaO5 square pyramids, corners with four equivalent VO5 trigonal bipyramids, edges with four equivalent TlO6 octahedra, and edges with four equivalent BaO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.54–2.83 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.42 Å) and two longer (2.43 Å) Y–O bond lengths. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share a cornercorner with one TlO6 octahedra, corners with four equivalent BaO5 squaremore » pyramids, and corners with four equivalent VO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of V–O bond distances ranging from 1.90–2.05 Å. In the second V3+ site, V3+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share a cornercorner with one TlO6 octahedra, corners with four equivalent BaO5 square pyramids, and corners with four equivalent VO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of V–O bond distances ranging from 1.91–2.05 Å. Tl1+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with four equivalent TlO6 octahedra, corners with two VO5 trigonal bipyramids, edges with four equivalent TlO6 octahedra, and edges with eight BaO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Tl–O bond distances ranging from 2.80–2.90 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+, one V3+, and one Tl1+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent V3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent V3+ atoms. In the fourth O2- site, O2- is bonded to two Ba2+ and four equivalent Tl1+ atoms to form a mixture of edge and corner-sharing OBa2Tl4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent V3+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+, one V3+, and one Tl1+ atom.« less

Authors:
Publication Date:
Other Number(s):
mvc-2994
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; Ba2YTlV2O7; Ba-O-Tl-V-Y
OSTI Identifier:
1320361
DOI:
https://doi.org/10.17188/1320361

Citation Formats

The Materials Project. Materials Data on Ba2YTlV2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1320361.
The Materials Project. Materials Data on Ba2YTlV2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1320361
The Materials Project. 2020. "Materials Data on Ba2YTlV2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1320361. https://www.osti.gov/servlets/purl/1320361. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1320361,
title = {Materials Data on Ba2YTlV2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2YV2TlO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to five O2- atoms to form distorted BaO5 square pyramids that share corners with five BaO5 square pyramids, corners with four equivalent VO5 trigonal bipyramids, edges with four equivalent TlO6 octahedra, and edges with four equivalent BaO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.54–2.84 Å. In the second Ba2+ site, Ba2+ is bonded to five O2- atoms to form distorted BaO5 square pyramids that share corners with five BaO5 square pyramids, corners with four equivalent VO5 trigonal bipyramids, edges with four equivalent TlO6 octahedra, and edges with four equivalent BaO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.54–2.83 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.42 Å) and two longer (2.43 Å) Y–O bond lengths. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share a cornercorner with one TlO6 octahedra, corners with four equivalent BaO5 square pyramids, and corners with four equivalent VO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of V–O bond distances ranging from 1.90–2.05 Å. In the second V3+ site, V3+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share a cornercorner with one TlO6 octahedra, corners with four equivalent BaO5 square pyramids, and corners with four equivalent VO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of V–O bond distances ranging from 1.91–2.05 Å. Tl1+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with four equivalent TlO6 octahedra, corners with two VO5 trigonal bipyramids, edges with four equivalent TlO6 octahedra, and edges with eight BaO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Tl–O bond distances ranging from 2.80–2.90 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+, one V3+, and one Tl1+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent V3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent V3+ atoms. In the fourth O2- site, O2- is bonded to two Ba2+ and four equivalent Tl1+ atoms to form a mixture of edge and corner-sharing OBa2Tl4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent V3+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+, one V3+, and one Tl1+ atom.},
doi = {10.17188/1320361},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}