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Title: Materials Data on Na2(GaSb)3 by Materials Project

Abstract

Na2(GaSb)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Sb3- atoms to form NaSb6 octahedra that share corners with four equivalent NaSb5 square pyramids, corners with three equivalent GaSb4 tetrahedra, edges with six equivalent NaSb6 octahedra, an edgeedge with one NaSb5 square pyramid, and edges with three equivalent GaSb4 tetrahedra. There are a spread of Na–Sb bond distances ranging from 3.27–3.50 Å. In the second Na1+ site, Na1+ is bonded to five Sb3- atoms to form distorted NaSb5 square pyramids that share corners with four equivalent NaSb6 octahedra, corners with four equivalent NaSb5 square pyramids, corners with four equivalent GaSb4 tetrahedra, an edgeedge with one NaSb6 octahedra, edges with two equivalent NaSb5 square pyramids, and a faceface with one GaSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–41°. There are two shorter (3.43 Å) and three longer (3.49 Å) Na–Sb bond lengths. There are three inequivalent Ga+2.33+ sites. In the first Ga+2.33+ site, Ga+2.33+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. There are two shorter (2.71 Å) and one longer (2.75 Å) Ga–Sb bond lengths. Inmore » the second Ga+2.33+ site, Ga+2.33+ is bonded in a trigonal non-coplanar geometry to three equivalent Sb3- atoms. There are two shorter (2.75 Å) and one longer (2.84 Å) Ga–Sb bond lengths. In the third Ga+2.33+ site, Ga+2.33+ is bonded to four Sb3- atoms to form GaSb4 tetrahedra that share corners with three equivalent NaSb6 octahedra, corners with four equivalent NaSb5 square pyramids, corners with two equivalent GaSb4 tetrahedra, edges with three equivalent NaSb6 octahedra, and a faceface with one NaSb5 square pyramid. The corner-sharing octahedra tilt angles range from 3–29°. There are a spread of Ga–Sb bond distances ranging from 2.67–2.76 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 7-coordinate geometry to three equivalent Na1+ and four Ga+2.33+ atoms. In the second Sb3- site, Sb3- is bonded in a 8-coordinate geometry to five Na1+ and three Ga+2.33+ atoms. In the third Sb3- site, Sb3- is bonded to three equivalent Na1+ and three Ga+2.33+ atoms to form edge-sharing SbNa3Ga3 octahedra.« less

Publication Date:
Other Number(s):
mp-28413
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; Na2(GaSb)3; Ga-Na-Sb
OSTI Identifier:
1202529
DOI:
https://doi.org/10.17188/1202529

Citation Formats

The Materials Project. Materials Data on Na2(GaSb)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202529.
The Materials Project. Materials Data on Na2(GaSb)3 by Materials Project. United States. doi:https://doi.org/10.17188/1202529
The Materials Project. 2020. "Materials Data on Na2(GaSb)3 by Materials Project". United States. doi:https://doi.org/10.17188/1202529. https://www.osti.gov/servlets/purl/1202529. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1202529,
title = {Materials Data on Na2(GaSb)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2(GaSb)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Sb3- atoms to form NaSb6 octahedra that share corners with four equivalent NaSb5 square pyramids, corners with three equivalent GaSb4 tetrahedra, edges with six equivalent NaSb6 octahedra, an edgeedge with one NaSb5 square pyramid, and edges with three equivalent GaSb4 tetrahedra. There are a spread of Na–Sb bond distances ranging from 3.27–3.50 Å. In the second Na1+ site, Na1+ is bonded to five Sb3- atoms to form distorted NaSb5 square pyramids that share corners with four equivalent NaSb6 octahedra, corners with four equivalent NaSb5 square pyramids, corners with four equivalent GaSb4 tetrahedra, an edgeedge with one NaSb6 octahedra, edges with two equivalent NaSb5 square pyramids, and a faceface with one GaSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–41°. There are two shorter (3.43 Å) and three longer (3.49 Å) Na–Sb bond lengths. There are three inequivalent Ga+2.33+ sites. In the first Ga+2.33+ site, Ga+2.33+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. There are two shorter (2.71 Å) and one longer (2.75 Å) Ga–Sb bond lengths. In the second Ga+2.33+ site, Ga+2.33+ is bonded in a trigonal non-coplanar geometry to three equivalent Sb3- atoms. There are two shorter (2.75 Å) and one longer (2.84 Å) Ga–Sb bond lengths. In the third Ga+2.33+ site, Ga+2.33+ is bonded to four Sb3- atoms to form GaSb4 tetrahedra that share corners with three equivalent NaSb6 octahedra, corners with four equivalent NaSb5 square pyramids, corners with two equivalent GaSb4 tetrahedra, edges with three equivalent NaSb6 octahedra, and a faceface with one NaSb5 square pyramid. The corner-sharing octahedra tilt angles range from 3–29°. There are a spread of Ga–Sb bond distances ranging from 2.67–2.76 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 7-coordinate geometry to three equivalent Na1+ and four Ga+2.33+ atoms. In the second Sb3- site, Sb3- is bonded in a 8-coordinate geometry to five Na1+ and three Ga+2.33+ atoms. In the third Sb3- site, Sb3- is bonded to three equivalent Na1+ and three Ga+2.33+ atoms to form edge-sharing SbNa3Ga3 octahedra.},
doi = {10.17188/1202529},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}