Materials Data on NaNd(GaSe2)4 by Materials Project
Abstract
NaNd(GaSe2)4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Na–Se bond distances ranging from 3.18–3.33 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.13 Å) and four longer (3.16 Å) Nd–Se bond lengths. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.14 Å) and four longer (3.15 Å) Nd–Se bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing GaSe4 tetrahedra. There are one shorter (2.42 Å) and three longer (2.46 Å) Ga–Se bond lengths. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.43–2.47 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one Na1+, one Nd3+,more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-570876
- 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; NaNd(GaSe2)4; Ga-Na-Nd-Se
- OSTI Identifier:
- 1275955
- DOI:
- https://doi.org/10.17188/1275955
Citation Formats
The Materials Project. Materials Data on NaNd(GaSe2)4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1275955.
The Materials Project. Materials Data on NaNd(GaSe2)4 by Materials Project. United States. doi:https://doi.org/10.17188/1275955
The Materials Project. 2020.
"Materials Data on NaNd(GaSe2)4 by Materials Project". United States. doi:https://doi.org/10.17188/1275955. https://www.osti.gov/servlets/purl/1275955. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1275955,
title = {Materials Data on NaNd(GaSe2)4 by Materials Project},
author = {The Materials Project},
abstractNote = {NaNd(GaSe2)4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Na–Se bond distances ranging from 3.18–3.33 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.13 Å) and four longer (3.16 Å) Nd–Se bond lengths. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.14 Å) and four longer (3.15 Å) Nd–Se bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing GaSe4 tetrahedra. There are one shorter (2.42 Å) and three longer (2.46 Å) Ga–Se bond lengths. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.43–2.47 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one Na1+, one Nd3+, and two equivalent Ga3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to one Na1+, one Nd3+, and two equivalent Ga3+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to one Na1+, one Nd3+, and two Ga3+ atoms. In the fourth Se2- site, Se2- is bonded to one Na1+, one Nd3+, and two Ga3+ atoms to form a mixture of distorted edge and corner-sharing SeNaNdGa2 trigonal pyramids.},
doi = {10.17188/1275955},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}