Materials Data on Sr8Mg3Fe(MoO6)4 by Materials Project
Sr8Mg3Fe(MoO6)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 2-coordinate geometry to one Mg2+, one Mo6+, and twelve O2- atoms. The Sr–Mg bond length is 2.02 Å. The Sr–Mo bond length is 2.04 Å. There are a spread of Sr–O bond distances ranging from 2.74–2.92 Å. In the second Sr2+ site, Sr2+ is bonded in a 2-coordinate geometry to one Mg2+, one Mo6+, and twelve O2- atoms. The Sr–Mg bond length is 2.00 Å. The Sr–Mo bond length is 2.03 Å. There are a spread of Sr–O bond distances ranging from 2.74–2.99 Å. In the third Sr2+ site, Sr2+ is bonded in a 2-coordinate geometry to one Mo6+, one Fe2+, and four O2- atoms. The Sr–Mo bond length is 2.01 Å. The Sr–Fe bond length is 2.02 Å. There are a spread of Sr–O bond distances ranging from 2.72–2.87 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to one Mg2+, one Mo6+, and four O2- atoms. The Sr–Mg bond length is 2.04 Å. The Sr–Mo bond length is 2.03 Å. There are a spread of Sr–O bond distances ranging from 2.73–2.82 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to two Sr2+ and four O2- atoms to form MgSr2O4 octahedra that share corners with six MoSr2O4 octahedra. The corner-sharing octahedra tilt angles range from 3–18°. There are a spread of Mg–O bond distances ranging from 2.06–2.09 Å. In the second Mg2+ site, Mg2+ is bonded to two equivalent Sr2+ and four O2- atoms to form MgSr2O4 octahedra that share corners with six MoSr2O4 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are two shorter (2.07 Å) and two longer (2.08 Å) Mg–O bond lengths. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to two equivalent Sr2+ and four O2- atoms to form MoSr2O4 octahedra that share corners with two equivalent FeSr2O4 octahedra and corners with four MgSr2O4 octahedra. The corner-sharing octahedra tilt angles range from 3–17°. There is two shorter (1.94 Å) and two longer (1.97 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded to two Sr2+ and four O2- atoms to form MoSr2O4 octahedra that share a cornercorner with one FeSr2O4 octahedra and corners with five MgSr2O4 octahedra. The corner-sharing octahedra tilt angles range from 3–18°. There are a spread of Mo–O bond distances ranging from 1.87–2.00 Å. In the third Mo6+ site, Mo6+ is bonded to two equivalent Sr2+ and four O2- atoms to form MoSr2O4 octahedra that share corners with two equivalent FeSr2O4 octahedra and corners with four MgSr2O4 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There is two shorter (1.93 Å) and two longer (2.03 Å) Mo–O bond length. Fe2+ is bonded to two equivalent Sr2+ and four O2- atoms to form FeSr2O4 octahedra that share corners with six MoSr2O4 octahedra. The corner-sharing octahedra tilt angles range from 3–17°. There are two shorter (1.99 Å) and two longer (2.04 Å) Fe–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, one Mg2+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Sr2+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, one Mg2+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, one Mg2+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Mo6+ and one Fe2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sr2+, one Mg2+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Sr2+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, one Mo6+, and one Fe2+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, one Mg2+, and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mg2+, and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Sr2+ atoms.
- 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:
- 1288174
- Report Number(s):
- mp-744025
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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