Materials Data on Ta3(Se4Br3)2 by Materials Project
Ta3(Se4Br3)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Ta3(Se4Br3)2 sheet oriented in the (0, 1, 0) direction. there are three inequivalent Ta+4.67+ sites. In the first Ta+4.67+ site, Ta+4.67+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of Ta–Br bond distances ranging from 2.50–2.56 Å. In the second Ta+4.67+ site, Ta+4.67+ is bonded to eight Se1- atoms to form distorted face-sharing TaSe8 hexagonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.61–2.75 Å. In the third Ta+4.67+ site, Ta+4.67+ is bonded to eight Se1- atoms to form distorted face-sharing TaSe8 hexagonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.61–2.76 Å. There are eight inequivalent Se1- sites. In the first Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.67+ and one Se1- atom. The Se–Se bond length is 2.39 Å. In the second Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.67+ and one Se1- atom. The Se–Se bond length is 2.41 Å. In the third Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.67+, one Se1-, and one Br1- atom. The Se–Br bond length is 3.38 Å. In the fourth Se1- site, Se1- is bonded in a 2-coordinate geometry to two equivalent Ta+4.67+ atoms. In the fifth Se1- site, Se1- is bonded in a 2-coordinate geometry to two equivalent Ta+4.67+ atoms. In the sixth Se1- site, Se1- is bonded in a 2-coordinate geometry to two equivalent Ta+4.67+ atoms. In the seventh Se1- site, Se1- is bonded in a 2-coordinate geometry to two equivalent Ta+4.67+ atoms. In the eighth Se1- site, Se1- is bonded in a 4-coordinate geometry to two Ta+4.67+, one Se1-, and one Br1- atom. The Se–Br bond length is 3.26 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Ta+4.67+ and one Se1- atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Ta+4.67+ and one Se1- atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Ta+4.67+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Ta+4.67+ atom. In the fifth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Ta+4.67+ atom. In the sixth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Ta+4.67+ 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:
- 1204037
- Report Number(s):
- mp-29589
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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