Materials Data on Ba2NaGaSb3 by Materials Project
NaBa2GaSb3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Sb+2.67- atoms to form NaSb6 octahedra that share corners with three equivalent BaSb6 octahedra, corners with two equivalent BaSb7 pentagonal bipyramids, corners with four equivalent GaSb4 tetrahedra, edges with two equivalent NaSb6 octahedra, a faceface with one BaSb6 octahedra, faces with two equivalent BaSb7 pentagonal bipyramids, and faces with two equivalent GaSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–52°. There are a spread of Na–Sb bond distances ranging from 3.30–3.57 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Sb+2.67- atoms. There are a spread of Na–Sb bond distances ranging from 3.14–3.69 Å. There are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven Sb+2.67- atoms to form BaSb7 pentagonal bipyramids that share a cornercorner with one BaSb6 octahedra, corners with two equivalent NaSb6 octahedra, corners with six GaSb4 tetrahedra, edges with two equivalent BaSb7 pentagonal bipyramids, an edgeedge with one GaSb4 tetrahedra, faces with two equivalent NaSb6 octahedra, and faces with two equivalent BaSb6 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of Ba–Sb bond distances ranging from 3.37–3.82 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Sb+2.67- atoms. There are a spread of Ba–Sb bond distances ranging from 3.55–4.16 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Sb+2.67- atoms. There are a spread of Ba–Sb bond distances ranging from 3.59–4.11 Å. In the fourth Ba2+ site, Ba2+ is bonded to six Sb+2.67- atoms to form BaSb6 octahedra that share corners with three equivalent NaSb6 octahedra, a cornercorner with one BaSb7 pentagonal bipyramid, corners with two equivalent GaSb4 tetrahedra, edges with three GaSb4 tetrahedra, a faceface with one NaSb6 octahedra, and faces with two equivalent BaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–52°. There are a spread of Ba–Sb bond distances ranging from 3.41–3.67 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Sb+2.67- atoms to form GaSb4 tetrahedra that share corners with four equivalent NaSb6 octahedra, corners with three equivalent BaSb7 pentagonal bipyramids, a cornercorner with one GaSb4 tetrahedra, edges with two equivalent BaSb6 octahedra, and an edgeedge with one GaSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Ga–Sb bond distances ranging from 2.71–2.82 Å. In the second Ga3+ site, Ga3+ is bonded to four Sb+2.67- atoms to form GaSb4 tetrahedra that share corners with two equivalent BaSb6 octahedra, corners with three equivalent BaSb7 pentagonal bipyramids, a cornercorner with one GaSb4 tetrahedra, an edgeedge with one BaSb6 octahedra, an edgeedge with one BaSb7 pentagonal bipyramid, an edgeedge with one GaSb4 tetrahedra, and faces with two equivalent NaSb6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of Ga–Sb bond distances ranging from 2.69–2.88 Å. There are six inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded in a 9-coordinate geometry to one Na1+, seven Ba2+, and one Sb+2.67- atom. The Sb–Sb bond length is 2.88 Å. In the second Sb+2.67- site, Sb+2.67- is bonded in a 9-coordinate geometry to three Na1+, five Ba2+, and one Ga3+ atom. In the third Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to two Na1+, four Ba2+, and two Ga3+ atoms. In the fourth Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to two Na1+, four Ba2+, and two Ga3+ atoms. In the fifth Sb+2.67- site, Sb+2.67- is bonded in a 9-coordinate geometry to three Na1+, four Ba2+, and two Ga3+ atoms. In the sixth Sb+2.67- site, Sb+2.67- is bonded in a 8-coordinate geometry to one Na1+, five Ba2+, one Ga3+, and one Sb+2.67- atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1711190
- Report Number(s):
- mp-1228783
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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