Materials Data on Sr4N3 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1751369· OSTI ID:1751369

Sr4N3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to four N+2.67- atoms to form SrN4 trigonal pyramids that share corners with seven SrN5 trigonal bipyramids, corners with three SrN4 trigonal pyramids, edges with three SrN5 trigonal bipyramids, and edges with two equivalent SrN4 trigonal pyramids. There are a spread of Sr–N bond distances ranging from 2.54–2.67 Å. In the second Sr2+ site, Sr2+ is bonded to five N+2.67- atoms to form distorted SrN5 trigonal bipyramids that share corners with two equivalent SrN5 trigonal bipyramids, corners with seven SrN4 trigonal pyramids, edges with five SrN5 trigonal bipyramids, and edges with three SrN4 trigonal pyramids. There are a spread of Sr–N bond distances ranging from 2.58–2.81 Å. In the third Sr2+ site, Sr2+ is bonded to four N+2.67- atoms to form SrN4 trigonal pyramids that share corners with seven SrN5 trigonal bipyramids, corners with three SrN4 trigonal pyramids, edges with three SrN5 trigonal bipyramids, and edges with two equivalent SrN4 trigonal pyramids. There are a spread of Sr–N bond distances ranging from 2.54–2.67 Å. In the fourth Sr2+ site, Sr2+ is bonded to five N+2.67- atoms to form distorted SrN5 trigonal bipyramids that share corners with two equivalent SrN5 trigonal bipyramids, corners with seven SrN4 trigonal pyramids, edges with five SrN5 trigonal bipyramids, and edges with three SrN4 trigonal pyramids. There are a spread of Sr–N bond distances ranging from 2.58–2.80 Å. There are three inequivalent N+2.67- sites. In the first N+2.67- site, N+2.67- is bonded to six Sr2+ atoms to form a mixture of edge, face, and corner-sharing NSr6 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. In the second N+2.67- site, N+2.67- is bonded to six Sr2+ atoms to form a mixture of edge, face, and corner-sharing NSr6 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. In the third N+2.67- site, N+2.67- is bonded to six Sr2+ atoms to form a mixture of edge, face, and corner-sharing NSr6 octahedra. The corner-sharing octahedra tilt angles range from 41–58°.

• 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: 1751369
• Report Number(s): mp-1173210
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
N-Sr
Sr4N3
crystal structure