Materials Data on Ba9La5I33 by Materials Project
Ba9La5I33 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten I1- atoms. There are a spread of Ba–I bond distances ranging from 3.64–3.96 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten I1- atoms. There are a spread of Ba–I bond distances ranging from 3.64–4.19 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Ba–I bond distances ranging from 3.43–3.76 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten I1- atoms. There are a spread of Ba–I bond distances ranging from 3.62–3.94 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Ba–I bond distances ranging from 3.44–3.68 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten I1- atoms. There are a spread of Ba–I bond distances ranging from 3.67–3.96 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten I1- atoms. There are a spread of Ba–I bond distances ranging from 3.63–4.09 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Ba–I bond distances ranging from 3.43–3.60 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Ba–I bond distances ranging from 3.59–4.07 Å. There are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of La–I bond distances ranging from 3.17–3.81 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of La–I bond distances ranging from 3.22–3.71 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of La–I bond distances ranging from 3.23–3.46 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of La–I bond distances ranging from 3.22–3.44 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of La–I bond distances ranging from 3.23–3.38 Å. There are thirty-three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the second I1- site, I1- is bonded to two Ba2+ and two La3+ atoms to form a mixture of edge and corner-sharing IBa2La2 tetrahedra. In the third I1- site, I1- is bonded in a 3-coordinate geometry to three Ba2+ and one La3+ atom. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to three Ba2+ and one La3+ atom. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to two Ba2+ and two La3+ atoms. In the sixth I1- site, I1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing IBa3La tetrahedra. In the seventh I1- site, I1- is bonded in a distorted T-shaped geometry to one Ba2+ and two La3+ atoms. In the eighth I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two La3+ atoms. In the ninth I1- site, I1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing IBa3La tetrahedra. In the tenth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the eleventh I1- site, I1- is bonded to two Ba2+ and two equivalent La3+ atoms to form a mixture of distorted edge and corner-sharing IBa2La2 tetrahedra. In the twelfth I1- site, I1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing IBa3La tetrahedra. In the thirteenth I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two La3+ atoms. In the fourteenth I1- site, I1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing IBa4 tetrahedra. In the fifteenth I1- site, I1- is bonded in a 2-coordinate geometry to two Ba2+ and two La3+ atoms. In the sixteenth I1- site, I1- is bonded to four Ba2+ atoms to form distorted IBa4 tetrahedra that share corners with ten IBa3La tetrahedra and edges with five IBa4 tetrahedra. In the seventeenth I1- site, I1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing IBa3La tetrahedra. In the eighteenth I1- site, I1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing IBa4 tetrahedra. In the nineteenth I1- site, I1- is bonded in a 4-coordinate geometry to two Ba2+ and two La3+ atoms. In the twentieth I1- site, I1- is bonded to three Ba2+ and one La3+ atom to form IBa3La tetrahedra that share corners with eleven IBa3La tetrahedra and edges with four IBa4 tetrahedra. In the twenty-first I1- site, I1- is bonded to three Ba2+ and one La3+ atom to form distorted IBa3La tetrahedra that share corners with ten IBa3La tetrahedra and edges with four IBa4 tetrahedra. In the twenty-second I1- site, I1- is bonded to three Ba2+ and one La3+ atom to form distorted IBa3La tetrahedra that share corners with nine IBa3La tetrahedra and edges with four IBa4 tetrahedra. In the twenty-third I1- site, I1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing IBa3La tetrahedra. In the twenty-fourth I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two La3+ atoms. In the twenty-fifth I1- site, I1- is bonded in a distorted T-shaped geometry to one Ba2+ and two La3+ atoms. In the twenty-sixth I1- site, I1- is bonded in a 4-coordinate geometry to two Ba2+ and two La3+ atoms. In the twenty-seventh I1- site, I1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing IBa3La tetrahedra. In the twenty-eighth I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two La3+ atoms. In the twenty-ninth I1- site, I1- is bonded to three Ba2+ and one La3+ atom to form distorted IBa3La tetrahedra that share corners with eleven IBa3La tetrahedra and edges with five IBa2La2 tetrahedra. In the thirtieth I1- site, I1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing IBa3La tetrahedra. In the thirty-first I1- site, I1- is bonded to two Ba2+ and two equivalent La3+ atoms to form distorted IBa2La2 tetrahedra that share corners with nine IBa3La tetrahedra and edges with four IBa4 tetrahedra. In the thirty-second I1- site, I1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing IBa4 tetrahedra. In the thirty-third I1- site, I1- is bonded to three Ba2+ and one La3+ atom to form distorted IBa3La tetrahedra that share corners with ten IBa3La tetrahedra and edges with four IBa4 tetrahedra.
- 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:
- 1308967
- Report Number(s):
- mp-851110
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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