Materials Data on Ba2Cr2CuF14 by Materials Project
Ba2Cr2CuF14 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.60–3.12 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.59–3.12 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.59–3.09 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.59–3.10 Å. There are four inequivalent Cr+4.50+ sites. In the first Cr+4.50+ site, Cr+4.50+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of Cr–F bond distances ranging from 1.81–1.94 Å. In the second Cr+4.50+ site, Cr+4.50+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are a spread of Cr–F bond distances ranging from 1.81–1.94 Å. In the third Cr+4.50+ site, Cr+4.50+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of Cr–F bond distances ranging from 1.81–1.94 Å. In the fourth Cr+4.50+ site, Cr+4.50+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of Cr–F bond distances ranging from 1.81–1.94 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share corners with four CrF6 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are a spread of Cu–F bond distances ranging from 1.85–2.53 Å. In the second Cu1+ site, Cu1+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share corners with four CrF6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of Cu–F bond distances ranging from 1.85–2.52 Å. There are twenty-eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one Cr+4.50+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+, one Cr+4.50+, and one Cu1+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+, one Cr+4.50+, and one Cu1+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Cr+4.50+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Cu1+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Cu1+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+, one Cr+4.50+, and one Cu1+ atom. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one Cr+4.50+ atom. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Cr+4.50+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Cr+4.50+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one Cr+4.50+ atom. In the twelfth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Cr+4.50+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one Cr+4.50+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one Cr+4.50+ atom. In the fifteenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Cu1+ atom. In the sixteenth F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Cr+4.50+ atom. In the seventeenth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Cr+4.50+, and one Cu1+ atom. In the eighteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one Cr+4.50+ atom. In the nineteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Cr+4.50+, and one Cu1+ atom. In the twentieth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Cr+4.50+, and one Cu1+ atom. In the twenty-first F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+, one Cr+4.50+, and one Cu1+ atom. In the twenty-second F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one Cr+4.50+ atom. In the twenty-third F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Cr+4.50+ atom. In the twenty-fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Cr+4.50+, and one Cu1+ atom. In the twenty-fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Cu1+ atom. In the twenty-sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one Cr+4.50+ atom. In the twenty-seventh F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Cr+4.50+ atom. In the twenty-eighth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Cr+4.50+ 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:
- 1318827
- Report Number(s):
- mvc-13241
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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