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Title: Materials Data on Na4Cr2As(CO4)4 by Materials Project

Abstract

Na4Cr2As(CO4)4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four equivalent NaO6 octahedra, edges with two equivalent CrO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–87°. There are a spread of Na–O bond distances ranging from 2.39–2.54 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four equivalent NaO6 octahedra, edges with two equivalent CrO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–87°. There are a spread of Na–O bond distances ranging from 2.38–2.60 Å. Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share edges with four NaO6 octahedra. There are four shorter (2.03 Å) and two longer (2.04 Å) Cr–O bond lengths. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. As5+ is bonded to four equivalent O2- atomsmore » to form AsO4 tetrahedra that share edges with four NaO6 octahedra. All As–O bond lengths are 1.72 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cr+3.50+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cr+3.50+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Cr+3.50+, and one C4+ atom.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1300057
Report Number(s):
mp-770736
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; Na4Cr2As(CO4)4; As-C-Cr-Na-O

Citation Formats

The Materials Project. Materials Data on Na4Cr2As(CO4)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1300057.
The Materials Project. Materials Data on Na4Cr2As(CO4)4 by Materials Project. United States. https://doi.org/10.17188/1300057
The Materials Project. 2020. "Materials Data on Na4Cr2As(CO4)4 by Materials Project". United States. https://doi.org/10.17188/1300057. https://www.osti.gov/servlets/purl/1300057.
@article{osti_1300057,
title = {Materials Data on Na4Cr2As(CO4)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Na4Cr2As(CO4)4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four equivalent NaO6 octahedra, edges with two equivalent CrO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–87°. There are a spread of Na–O bond distances ranging from 2.39–2.54 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four equivalent NaO6 octahedra, edges with two equivalent CrO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–87°. There are a spread of Na–O bond distances ranging from 2.38–2.60 Å. Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share edges with four NaO6 octahedra. There are four shorter (2.03 Å) and two longer (2.04 Å) Cr–O bond lengths. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. As5+ is bonded to four equivalent O2- atoms to form AsO4 tetrahedra that share edges with four NaO6 octahedra. All As–O bond lengths are 1.72 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cr+3.50+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cr+3.50+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Cr+3.50+, and one C4+ atom.},
doi = {10.17188/1300057},
url = {https://www.osti.gov/biblio/1300057}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jun 05 00:00:00 EDT 2020},
month = {Fri Jun 05 00:00:00 EDT 2020}
}