Materials Data on La5Sm3Cr6(FeO10)2 by Materials Project
Sm3La5Cr6(FeO10)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to two Cr2+ and five O2- atoms. There are one shorter (2.35 Å) and one longer (2.55 Å) Sm–Cr bond lengths. There are a spread of Sm–O bond distances ranging from 2.27–2.71 Å. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to one Cr2+, one Fe2+, and five O2- atoms. The Sm–Cr bond length is 2.33 Å. The Sm–Fe bond length is 2.42 Å. There are a spread of Sm–O bond distances ranging from 2.26–2.69 Å. In the third Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to one Cr2+, one Fe2+, and five O2- atoms. The Sm–Cr bond length is 2.34 Å. The Sm–Fe bond length is 2.43 Å. There are a spread of Sm–O bond distances ranging from 2.27–2.73 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to two Cr2+ and five O2- atoms. There are one shorter (2.37 Å) and one longer (2.49 Å) Sm–Cr bond lengths. There are a spread of Sm–O bond distances ranging from 2.24–2.81 Å. In the fifth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to two Cr2+ and five O2- atoms. There are one shorter (2.36 Å) and one longer (2.55 Å) Sm–Cr bond lengths. There are a spread of Sm–O bond distances ranging from 2.32–2.63 Å. In the sixth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to one Cr2+, one Fe2+, and six O2- atoms. The Sm–Cr bond length is 2.30 Å. The Sm–Fe bond length is 2.50 Å. There are a spread of Sm–O bond distances ranging from 2.36–2.91 Å. In the seventh Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to one Cr2+, one Fe2+, and five O2- atoms. The Sm–Cr bond length is 2.38 Å. The Sm–Fe bond length is 2.45 Å. There are a spread of Sm–O bond distances ranging from 2.35–2.71 Å. In the eighth Sm3+ site, Sm3+ is bonded in a 4-coordinate geometry to one Cr2+ and four O2- atoms. The Sm–Cr bond length is 2.47 Å. There are a spread of Sm–O bond distances ranging from 2.00–2.28 Å. In the ninth Sm3+ site, Sm3+ is bonded in a 4-coordinate geometry to one Cr2+ and four O2- atoms. The Sm–Cr bond length is 2.46 Å. There are a spread of Sm–O bond distances ranging from 1.99–2.32 Å. In the tenth Sm3+ site, Sm3+ is bonded in a 4-coordinate geometry to one Cr2+ and four O2- atoms. The Sm–Cr bond length is 2.47 Å. There are a spread of Sm–O bond distances ranging from 2.00–2.28 Å. In the eleventh Sm3+ site, Sm3+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Sm–O bond distances ranging from 1.96–2.50 Å. In the twelfth Sm3+ site, Sm3+ is bonded in a 4-coordinate geometry to one Cr2+ and four O2- atoms. The Sm–Cr bond length is 2.49 Å. There are a spread of Sm–O bond distances ranging from 1.93–2.33 Å. There are twenty inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to one Cr2+, one Fe2+, and six O2- atoms. The La–Cr bond length is 2.33 Å. The La–Fe bond length is 2.47 Å. There are a spread of La–O bond distances ranging from 2.43–3.05 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to one Cr2+, one Fe2+, and six O2- atoms. The La–Cr bond length is 2.34 Å. The La–Fe bond length is 2.52 Å. There are a spread of La–O bond distances ranging from 2.40–3.13 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to two Cr2+ and six O2- atoms. There are one shorter (2.36 Å) and one longer (2.57 Å) La–Cr bond lengths. There are a spread of La–O bond distances ranging from 2.36–2.94 Å. In the fourth La3+ site, La3+ is bonded in a 7-coordinate geometry to one Cr2+, one Fe2+, and five O2- atoms. The La–Cr bond length is 2.37 Å. The La–Fe bond length is 2.48 Å. There are a spread of La–O bond distances ranging from 2.42–2.64 Å. In the fifth La3+ site, La3+ is bonded in a 7-coordinate geometry to two Cr2+ and five O2- atoms. There are one shorter (2.38 Å) and one longer (2.56 Å) La–Cr bond lengths. There are a spread of La–O bond distances ranging from 2.31–2.80 Å. In the sixth La3+ site, La3+ is bonded in a 8-coordinate geometry to one Cr2+, one Fe2+, and six O2- atoms. The La–Cr bond length is 2.39 Å. The La–Fe bond length is 2.46 Å. There are a spread of La–O bond distances ranging from 2.34–3.03 Å. In the seventh La3+ site, La3+ is bonded in a distorted hexagonal bipyramidal geometry to two Cr2+ and six O2- atoms. There are one shorter (2.44 Å) and one longer (2.55 Å) La–Cr bond lengths. There are a spread of La–O bond distances ranging from 2.35–3.00 Å. In the eighth La3+ site, La3+ is bonded in a 8-coordinate geometry to two Cr2+ and six O2- atoms. There are one shorter (2.39 Å) and one longer (2.53 Å) La–Cr bond lengths. There are a spread of La–O bond distances ranging from 2.35–3.11 Å. In the ninth La3+ site, La3+ is bonded in a 7-coordinate geometry to two Cr2+ and five O2- atoms. There are one shorter (2.40 Å) and one longer (2.53 Å) La–Cr bond lengths. There are a spread of La–O bond distances ranging from 2.40–2.72 Å. In the tenth La3+ site, La3+ is bonded in a 7-coordinate geometry to one Cr2+ and four O2- atoms. The La–Cr bond length is 2.45 Å. There are a spread of La–O bond distances ranging from 2.12–2.40 Å. In the eleventh La3+ site, La3+ is bonded in a 3-coordinate geometry to one Cr2+ and five O2- atoms. The La–Cr bond length is 2.49 Å. There are a spread of La–O bond distances ranging from 2.00–3.03 Å. In the twelfth La3+ site, La3+ is bonded in a 3-coordinate geometry to one Fe2+ and four O2- atoms. The La–Fe bond length is 2.63 Å. There are a spread of La–O bond distances ranging from 2.03–2.66 Å. In the thirteenth La3+ site, La3+ is bonded in a 3-coordinate geometry to one Fe2+ and five O2- atoms. The La–Fe bond length is 2.62 Å. There are a spread of La–O bond distances ranging from 1.99–2.92 Å. In the fourteenth La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.06–2.57 Å. In the fifteenth La3+ site, La3+ is bonded in a 3-coordinate geometry to one Fe2+ and four O2- atoms. The La–Fe bond length is 2.61 Å. There are a spread of La–O bond distances ranging from 1.97–2.46 Å. In the sixteenth La3+ site, La3+ is bonded in a 3-coordinate geometry to one Cr2+ and three O2- atoms. The La–Cr bond length is 2.48 Å. There are a spread of La–O bond distances ranging from 2.09–2.33 Å. In the seventeenth La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.01–2.44 Å. In the eighteenth La3+ site, La3+ is bonded in a 3-coordinate geometry to one Cr2+ and three O2- atoms. The La–Cr bond length is 2.49 Å. There are a spread of La–O bond distances ranging from 2.08–2.19 Å. In the nineteenth La3+ site, La3+ is bonded in a 3-coordinate geometry to one Fe2+ and four O2- atoms. The La–Fe bond length is 2.62 Å. There are a spread of La–O bond distances ranging from 2.01–2.54 Å. In the twentieth La3+ site, La3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of La–O bond distances ranging from 2.07–2.17 Å. There are twenty-four inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.80–1.83 Å. In the second Cr2+ site, Cr2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.83–1.95 Å. In the third Cr2+ site, Cr2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.79–1.85 Å. In the fourth Cr2+ site, Cr2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.85–1.94 Å. In the fifth Cr2+ site, Cr2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.79–1.82 Å. In the sixth Cr2+ site, Cr2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.81–1.85 Å. In the seventh Cr2+ site, Cr2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.79–1.83 Å. In the eighth Cr2+ site, Cr2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.81–1.90 Å. In the ninth Cr2+ site, Cr2+ is bonded in a 8-coordinate geometry to one Sm3+, one La3+, and six O2- atoms. There are a spread of Cr–O bond distances ranging from 2.23–2.46 Å. In the tenth Cr2+ site, Cr2+ is bonded in a 8-coordinate geometry to two La3+ and six O2- atoms. There are a spread of Cr–O bond distances ranging from 2.21–2.61 Å. In the eleventh Cr2+ site, Cr2+ is bonded in a 8-coordinate geometry to two Sm3+ and six O2- atoms. There are a spread of Cr–O bond distances ranging from 2.26–2.45 Å. In the twelfth Cr2+ site, Cr2+ is bonded in a 8-coordinate geometry to two La3+ and six O2- atoms. There are a spread of Cr–O bond distances ranging from 2.13–2.34 Å. In the thirteenth Cr2+ site, Cr2+ is bonded in a 8-coordinate geometry to two Sm3+ and six O2- atoms. There are a spread of Cr–O bond distances ranging from 2.26–2.49 Å. In the fourteenth Cr2+ site, Cr2+ is bonded in a 8-coordinate geometry to two La3+ and six O2- atoms. There are a spread of Cr–O bond distances ranging from 2.18–2.37 Å. In the fifteenth Cr2+ site, Cr2+ is bonded in a 8-coordinate geometry to two Sm3+ and six O2- atoms. There are a spread of Cr–O bond distances ranging from 2.24–2.53 Å. In the sixteenth Cr2+ site, Cr2+ is bonded in a 8-coordinate geometry to two La3+ and six O2- atoms. There are a spread of Cr–O bond distances ranging from 2.17–2.25 Å. In the seventeenth Cr2+ site, Cr2+ is bonded in a 6-coordinate geometry to two La3+ and four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.13–2.76 Å. In the eighteenth Cr2+ site, Cr2+ is bonded in a 6-coordinate geometry to one Sm3+, one La3+, and four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.17–2.71 Å. In the nineteenth Cr2+ site, Cr2+ is bonded in a 6-coordinate geometry to one Sm3+, one La3+, and four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.26–2.83 Å. In the twentieth Cr2+ site, Cr2+ is bonded in a 6-coordinate geometry to one Sm3+, one La3+, and four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.26–2.83 Å. In the twenty-first Cr2+ site, Cr2+ is bonded in a 6-coordinate geometry to one Sm3+, one La3+, and four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.19–2.85 Å. In the twenty-second Cr2+ site, Cr2+ is bonded in a 6-coordinate geometry to one Sm3+, one La3+, and four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.15–2.78 Å. In the twenty-third Cr2+ site, Cr2+ is bonded in a 6-coordinate geometry to one Sm3+, one La3+, and four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.16–2.78 Å. In the twenty-fourth Cr2+ site, Cr2+ is bonded in a 6-coordinate geometry to one Sm3+, one La3+, and four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.19–2.78 Å. There are eight inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to two La3+ and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.85–2.69 Å. In the second Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to one Sm3+, one La3+, and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.98–2.71 Å. In the third Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to one Sm3+ and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.86–2.69 Å. In the fourth Fe2+ site, Fe2+ is bonded in a 3-coordinate geometry to one Sm3+ and four O2- atoms. There
- 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:
- 1475675
- Report Number(s):
- mp-1076203
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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