Materials Data on Ba3LaCl9 by Materials Project
Ba3LaCl9 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven Cl1- atoms to form distorted BaCl7 pentagonal bipyramids that share corners with two equivalent LaCl7 pentagonal bipyramids. There are a spread of Ba–Cl bond distances ranging from 3.09–3.23 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.07–3.33 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 3.04–3.24 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.06–3.39 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.07–3.34 Å. In the sixth 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 3.04–3.35 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.83–3.05 Å. In the second La3+ site, La3+ is bonded to seven Cl1- atoms to form distorted LaCl7 pentagonal bipyramids that share corners with two equivalent BaCl7 pentagonal bipyramids. There are a spread of La–Cl bond distances ranging from 2.84–3.02 Å. There are eighteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three Ba2+ and one La3+ atom to form a mixture of edge and corner-sharing ClBa3La tetrahedra. In the second Cl1- site, Cl1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing ClBa3La tetrahedra. In the third Cl1- site, Cl1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing ClBa3La tetrahedra. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one La3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one La3+ atom. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the eighth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one La3+ atom. In the ninth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one La3+ atom. In the tenth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Ba2+ and one La3+ atom. In the eleventh Cl1- site, Cl1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing ClBa3La tetrahedra. In the twelfth Cl1- site, Cl1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing ClBa3La tetrahedra. In the thirteenth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Ba2+ atoms. In the fourteenth Cl1- site, Cl1- is bonded in a trigonal planar geometry to three Ba2+ atoms. In the fifteenth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Ba2+ atoms. In the sixteenth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one La3+ atom. In the seventeenth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one La3+ atom. In the eighteenth Cl1- site, Cl1- is bonded in a trigonal non-coplanar 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:
- 1300958
- Report Number(s):
- mp-771948
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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