Materials Data on Ba3La2Cl12 by Materials Project
Ba3La2Cl12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to five Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 2.56–3.51 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 2.78–3.83 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 2.79–3.83 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.30–2.89 Å. In the second La3+ site, La3+ is bonded in a 2-coordinate geometry to four Cl1- atoms. There are a spread of La–Cl bond distances ranging from 1.88–2.91 Å. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Ba2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Ba2+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Ba2+ and two La3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one La3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Ba2+ and one La3+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one La3+ atom. In the eighth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Ba2+ atoms. In the ninth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Ba2+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Ba2+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one La3+ atom. In the twelfth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Ba2+ and one La3+ 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:
- 1301008
- Report Number(s):
- mp-772017
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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