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Materials Data on Sc3InP4 by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1730462· OSTI ID:1730462
Sc3InP4 is Lavarevi\'{c}ite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to four P3- atoms to form ScP4 tetrahedra that share corners with three equivalent InP4 tetrahedra and corners with nine ScP4 tetrahedra. There are three shorter (2.56 Å) and one longer (2.58 Å) Sc–P bond lengths. In the second Sc3+ site, Sc3+ is bonded to four P3- atoms to form corner-sharing ScP4 tetrahedra. There are three shorter (2.57 Å) and one longer (2.58 Å) Sc–P bond lengths. In the third Sc3+ site, Sc3+ is bonded to four P3- atoms to form ScP4 tetrahedra that share corners with three equivalent InP4 tetrahedra and corners with nine ScP4 tetrahedra. There are three shorter (2.56 Å) and one longer (2.57 Å) Sc–P bond lengths. In3+ is bonded to four P3- atoms to form InP4 tetrahedra that share corners with six ScP4 tetrahedra and corners with six equivalent InP4 tetrahedra. All In–P bond lengths are 2.58 Å. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded to four Sc3+ atoms to form corner-sharing PSc4 tetrahedra. In the second P3- site, P3- is bonded to four Sc3+ atoms to form corner-sharing PSc4 tetrahedra. In the third P3- site, P3- is bonded to one Sc3+ and three equivalent In3+ atoms to form corner-sharing PScIn3 tetrahedra. In the fourth P3- site, P3- is bonded to three equivalent Sc3+ and one In3+ atom to form corner-sharing PSc3In tetrahedra.
Research Organization:
LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Contributing Organization:
The Materials Project; MIT; UC Berkeley; Duke; U Louvain
DOE Contract Number:
AC02-05CH11231
OSTI ID:
1730462
Report Number(s):
mp-1219383
Country of Publication:
United States
Language:
English

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Related Subjects

36 MATERIALS SCIENCE
In-P-Sc
Sc3InP4
crystal structure