Materials Data on SmTa6Br13O3 by Materials Project
SmTa6O3Br13 crystallizes in the tetragonal I4_122 space group. The structure is three-dimensional. Sm is bonded in a 5-coordinate geometry to three O and two equivalent Br atoms. There are one shorter (2.23 Å) and two longer (2.32 Å) Sm–O bond lengths. Both Sm–Br bond lengths are 2.86 Å. There are three inequivalent Ta sites. In the first Ta site, Ta is bonded to five Br atoms to form distorted corner-sharing TaBr5 square pyramids. There are a spread of Ta–Br bond distances ranging from 2.59–2.90 Å. In the second Ta site, Ta is bonded in a 1-coordinate geometry to one O and four Br atoms. The Ta–O bond length is 1.99 Å. There are a spread of Ta–Br bond distances ranging from 2.61–2.80 Å. In the third Ta site, Ta is bonded in a 2-coordinate geometry to two O and three Br atoms. There are one shorter (2.00 Å) and one longer (2.03 Å) Ta–O bond lengths. There are a spread of Ta–Br bond distances ranging from 2.64–2.88 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to one Sm and two Ta atoms. In the second O site, O is bonded in a distorted T-shaped geometry to one Sm and two equivalent Ta atoms. There are eight inequivalent Br sites. In the first Br site, Br is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the second Br site, Br is bonded in a 2-coordinate geometry to two Ta atoms. In the third Br site, Br is bonded in an L-shaped geometry to one Sm and one Ta atom. In the fourth Br site, Br is bonded in a 2-coordinate geometry to two Ta atoms. In the fifth Br site, Br is bonded in a bent 150 degrees geometry to two equivalent Ta atoms. In the sixth Br site, Br is bonded in a 2-coordinate geometry to two Ta atoms. In the seventh Br site, Br is bonded in a bent 120 degrees geometry to two equivalent Ta atoms. In the eighth Br site, Br is bonded in a 2-coordinate geometry to two Ta atoms.
- 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:
- 1739456
- Report Number(s):
- mp-1209869
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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