Materials Data on Sr15Al6(OF24)2 by Materials Project
Sr15Al6(OF24)2 crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are ten inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to one O and eight F atoms. The Sr–O bond length is 3.05 Å. There are a spread of Sr–F bond distances ranging from 2.54–2.65 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Sr–F bond distances ranging from 2.52–2.65 Å. In the third Sr site, Sr is bonded in a 9-coordinate geometry to one O and eight F atoms. The Sr–O bond length is 3.06 Å. There are a spread of Sr–F bond distances ranging from 2.54–2.65 Å. In the fourth Sr site, Sr is bonded to eight F atoms to form distorted SrF8 hexagonal bipyramids that share corners with two equivalent AlF6 octahedra and edges with two AlF6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Sr–F bond distances ranging from 2.48–2.61 Å. In the fifth Sr site, Sr is bonded to eight F atoms to form distorted SrF8 hexagonal bipyramids that share corners with two equivalent AlF6 octahedra and edges with two AlF6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Sr–F bond distances ranging from 2.49–2.61 Å. In the sixth Sr site, Sr is bonded to eight F atoms to form distorted SrF8 hexagonal bipyramids that share corners with two equivalent AlF6 octahedra and edges with two AlF6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Sr–F bond distances ranging from 2.48–2.61 Å. In the seventh Sr site, Sr is bonded in a 8-coordinate geometry to eight F atoms. There are four shorter (2.49 Å) and four longer (2.62 Å) Sr–F bond lengths. In the eighth Sr site, Sr is bonded in a 8-coordinate geometry to eight F atoms. There are four shorter (2.49 Å) and four longer (2.62 Å) Sr–F bond lengths. In the ninth Sr site, Sr is bonded in a 8-coordinate geometry to eight F atoms. There are four shorter (2.49 Å) and four longer (2.62 Å) Sr–F bond lengths. In the tenth Sr site, Sr is bonded in a 8-coordinate geometry to eight F atoms. There are four shorter (2.49 Å) and four longer (2.62 Å) Sr–F bond lengths. There are five inequivalent Al sites. In the first Al site, Al is bonded to six F atoms to form AlF6 octahedra that share corners with two equivalent SrF8 hexagonal bipyramids and edges with two equivalent SrF8 hexagonal bipyramids. There are a spread of Al–F bond distances ranging from 1.81–1.85 Å. In the second Al site, Al is bonded to six F atoms to form AlF6 octahedra that share corners with two equivalent SrF8 hexagonal bipyramids and edges with two SrF8 hexagonal bipyramids. There are a spread of Al–F bond distances ranging from 1.80–1.85 Å. In the third Al site, Al is bonded to six F atoms to form AlF6 octahedra that share corners with two equivalent SrF8 hexagonal bipyramids and edges with two SrF8 hexagonal bipyramids. There are a spread of Al–F bond distances ranging from 1.81–1.85 Å. In the fourth Al site, Al is bonded to six F atoms to form AlF6 octahedra that share corners with two equivalent SrF8 hexagonal bipyramids and edges with two SrF8 hexagonal bipyramids. There are a spread of Al–F bond distances ranging from 1.81–1.85 Å. In the fifth Al site, Al is bonded to six F atoms to form AlF6 octahedra that share corners with two equivalent SrF8 hexagonal bipyramids and edges with two SrF8 hexagonal bipyramids. There are a spread of Al–F bond distances ranging from 1.81–1.85 Å. There are three inequivalent O sites. In the first O site, O is bonded in a linear geometry to two Sr atoms. There are one shorter (3.05 Å) and one longer (3.06 Å) O–Sr bond lengths. In the second O site, O is bonded in a linear geometry to two equivalent Sr atoms. In the third O site, O is bonded in a linear geometry to two equivalent Sr atoms. There are twenty-three inequivalent F sites. In the first F site, F is bonded in a 1-coordinate geometry to two Sr and one Al atom. In the second F site, F is bonded in a 1-coordinate geometry to two Sr and one Al atom. The F–Sr bond length is 2.56 Å. In the third F site, F is bonded in a 1-coordinate geometry to two Sr and one Al atom. The F–Al bond length is 1.81 Å. In the fourth F site, F is bonded in a 1-coordinate geometry to two Sr and one Al atom. The F–Sr bond length is 2.57 Å. In the fifth F site, F is bonded in a 1-coordinate geometry to two Sr and one Al atom. In the sixth F site, F is bonded in a 1-coordinate geometry to two Sr and one Al atom. The F–Sr bond length is 2.56 Å. In the seventh F site, F is bonded in a distorted single-bond geometry to two Sr and one Al atom. There are one shorter (2.61 Å) and one longer (2.64 Å) F–Sr bond lengths. In the eighth F site, F is bonded in a distorted single-bond geometry to two Sr and one Al atom. In the ninth F site, F is bonded in a distorted single-bond geometry to two Sr and one Al atom. In the tenth F site, F is bonded in a distorted single-bond geometry to two Sr and one Al atom. There are one shorter (2.61 Å) and one longer (2.63 Å) F–Sr bond lengths. In the eleventh F site, F is bonded in a distorted single-bond geometry to two Sr and one Al atom. In the twelfth F site, F is bonded in a distorted trigonal planar geometry to two Sr and one Al atom. In the thirteenth F site, F is bonded in a distorted trigonal planar geometry to two Sr and one Al atom. In the fourteenth F site, F is bonded in a distorted trigonal planar geometry to two Sr and one Al atom. There are one shorter (2.49 Å) and one longer (2.55 Å) F–Sr bond lengths. The F–Al bond length is 1.86 Å. In the fifteenth F site, F is bonded in a distorted trigonal planar geometry to two Sr and one Al atom. There are one shorter (2.48 Å) and one longer (2.55 Å) F–Sr bond lengths. In the sixteenth F site, F is bonded in a distorted trigonal planar geometry to two Sr and one Al atom. In the seventeenth F site, F is bonded in a distorted trigonal planar geometry to two Sr and one Al atom. There are one shorter (2.48 Å) and one longer (2.55 Å) F–Sr bond lengths. In the eighteenth F site, F is bonded to four Sr atoms to form a mixture of edge and corner-sharing FSr4 tetrahedra. In the nineteenth F site, F is bonded to four Sr atoms to form a mixture of edge and corner-sharing FSr4 tetrahedra. The F–Sr bond length is 2.54 Å. In the twentieth F site, F is bonded to four Sr atoms to form a mixture of edge and corner-sharing FSr4 tetrahedra. There are one shorter (2.55 Å) and one longer (2.65 Å) F–Sr bond lengths. In the twenty-first F site, F is bonded to four Sr atoms to form a mixture of edge and corner-sharing FSr4 tetrahedra. The F–Sr bond length is 2.55 Å. In the twenty-second F site, F is bonded to four Sr atoms to form a mixture of edge and corner-sharing FSr4 tetrahedra. The F–Sr bond length is 2.52 Å. In the twenty-third F site, F is bonded to four Sr atoms to form a mixture of edge and corner-sharing FSr4 tetrahedra. There are one shorter (2.55 Å) and one longer (2.65 Å) F–Sr bond lengths.
- 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:
- 1697173
- Report Number(s):
- mp-1218962
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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