Materials Data on Sr2NF by Materials Project
Sr2NF crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are seven inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to three N3- and three F1- atoms to form distorted SrN3F3 octahedra that share corners with five SrN3F3 octahedra, corners with two equivalent SrN3F2 trigonal bipyramids, edges with seven SrN3F3 octahedra, edges with two equivalent SrN3F2 trigonal bipyramids, and a faceface with one SrN3F3 octahedra. The corner-sharing octahedra tilt angles range from 1–15°. There are one shorter (2.56 Å) and two longer (2.62 Å) Sr–N bond lengths. There are one shorter (2.68 Å) and two longer (3.05 Å) Sr–F bond lengths. In the second Sr2+ site, Sr2+ is bonded to three N3- and two F1- atoms to form distorted SrN3F2 trigonal bipyramids that share corners with six SrN3F3 octahedra, corners with three equivalent SrN3F2 trigonal bipyramids, and edges with seven SrN3F3 octahedra. The corner-sharing octahedra tilt angles range from 2–82°. There are two shorter (2.54 Å) and one longer (2.59 Å) Sr–N bond lengths. There are one shorter (2.49 Å) and one longer (3.07 Å) Sr–F bond lengths. In the third Sr2+ site, Sr2+ is bonded to three N3- and three F1- atoms to form SrN3F3 octahedra that share corners with six SrN3F3 octahedra, edges with ten SrN3F3 octahedra, and edges with two equivalent SrN3F2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Sr–N bond distances ranging from 2.61–2.63 Å. There are a spread of Sr–F bond distances ranging from 2.60–2.81 Å. In the fourth Sr2+ site, Sr2+ is bonded to three N3- and three F1- atoms to form SrN3F3 octahedra that share corners with five SrN3F3 octahedra, a cornercorner with one SrN3F2 trigonal bipyramid, and edges with twelve SrN3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.59 Å) and one longer (2.62 Å) Sr–N bond lengths. There are two shorter (2.81 Å) and one longer (2.82 Å) Sr–F bond lengths. In the fifth Sr2+ site, Sr2+ is bonded to three N3- and three F1- atoms to form SrN3F3 octahedra that share corners with five SrN3F3 octahedra, a cornercorner with one SrN3F2 trigonal bipyramid, and edges with twelve SrN3F3 octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.60 Å) and two longer (2.61 Å) Sr–N bond lengths. There are one shorter (2.59 Å) and two longer (2.80 Å) Sr–F bond lengths. In the sixth Sr2+ site, Sr2+ is bonded to three N3- and three F1- atoms to form a mixture of edge and corner-sharing SrN3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Sr–N bond lengths are 2.60 Å. There are two shorter (2.77 Å) and one longer (2.82 Å) Sr–F bond lengths. In the seventh Sr2+ site, Sr2+ is bonded to three N3- and three F1- atoms to form SrN3F3 octahedra that share corners with four SrN3F3 octahedra, corners with two equivalent SrN3F2 trigonal bipyramids, edges with eleven SrN3F3 octahedra, and an edgeedge with one SrN3F2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 0–1°. There are one shorter (2.58 Å) and two longer (2.60 Å) Sr–N bond lengths. There are two shorter (2.78 Å) and one longer (2.82 Å) Sr–F bond lengths. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to six Sr2+ atoms to form NSr6 octahedra that share corners with five FSr6 octahedra, a cornercorner with one FSr4 tetrahedra, edges with four FSr6 octahedra, and edges with six NSr6 octahedra. The corner-sharing octahedral tilt angles are 6°. In the second N3- site, N3- is bonded to six Sr2+ atoms to form NSr6 octahedra that share corners with four FSr6 octahedra, corners with two equivalent FSr4 tetrahedra, edges with three FSr6 octahedra, and edges with six NSr6 octahedra. The corner-sharing octahedral tilt angles are 6°. In the third N3- site, N3- is bonded to six Sr2+ atoms to form NSr6 octahedra that share corners with three equivalent FSr6 octahedra, corners with three equivalent FSr4 tetrahedra, edges with two equivalent FSr6 octahedra, and edges with six NSr6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the fourth N3- site, N3- is bonded to six Sr2+ atoms to form NSr6 octahedra that share corners with three equivalent FSr6 octahedra, edges with six NSr6 octahedra, and edges with six FSr6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to four Sr2+ atoms to form distorted FSr4 tetrahedra that share corners with twelve NSr6 octahedra. The corner-sharing octahedra tilt angles range from 51–69°. In the second F1- site, F1- is bonded in a 6-coordinate geometry to six Sr2+ atoms. In the third F1- site, F1- is bonded to six Sr2+ atoms to form FSr6 octahedra that share corners with six NSr6 octahedra, edges with five FSr6 octahedra, and edges with six NSr6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. In the fourth F1- site, F1- is bonded to six Sr2+ atoms to form FSr6 octahedra that share corners with six NSr6 octahedra, edges with four FSr6 octahedra, and edges with six NSr6 octahedra. The corner-sharing octahedral tilt angles are 6°. In the fifth F1- site, F1- is bonded to six Sr2+ atoms to form FSr6 octahedra that share corners with six NSr6 octahedra, edges with six NSr6 octahedra, and edges with six FSr6 octahedra. The corner-sharing octahedral tilt angles are 6°.
- 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:
- 1263305
- Report Number(s):
- mp-531195
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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