Materials Data on Sm2Hf2(MoO4)7 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1732969· OSTI ID:1732969

Sm2Hf2(MoO4)7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.51 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Hf–O bond distances ranging from 2.05–2.11 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 23–33°. There are a spread of Mo–O bond distances ranging from 1.75–1.84 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 17–36°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one HfO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mo–O bond distances ranging from 1.76–1.86 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent HfO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There is two shorter (1.76 Å) and two longer (1.83 Å) Mo–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Hf4+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Sm3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sm3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sm3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Hf4+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+ and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom.

• 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: 1732969
• Report Number(s): mp-1209249
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Hf-Mo-O-Sm
Sm2Hf2(MoO4)7
crystal structure