Materials Data on Sm2(WO4)3 by Materials Project

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

DOI:https://doi.org/10.17188/1713822· OSTI ID:1713822

Sm2(WO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to six O2- atoms to form SmO6 octahedra that share corners with six WO4 tetrahedra. There are a spread of Sm–O bond distances ranging from 2.31–2.35 Å. In the second Sm3+ site, Sm3+ is bonded to six O2- atoms to form SmO6 octahedra that share corners with six WO4 tetrahedra. There are a spread of Sm–O bond distances ranging from 2.31–2.36 Å. There are three inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four SmO6 octahedra. The corner-sharing octahedra tilt angles range from 12–33°. There is three shorter (1.81 Å) and one longer (1.82 Å) W–O bond length. In the second W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four SmO6 octahedra. The corner-sharing octahedra tilt angles range from 6–34°. There is one shorter (1.81 Å) and three longer (1.82 Å) W–O bond length. In the third W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four SmO6 octahedra. The corner-sharing octahedra tilt angles range from 11–34°. There is three shorter (1.81 Å) and one longer (1.82 Å) W–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sm3+ and one W6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sm3+ and one W6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sm3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sm3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Sm3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sm3+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sm3+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Sm3+ and one W6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sm3+ and one W6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sm3+ and one W6+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one Sm3+ and one W6+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to one Sm3+ and one W6+ 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: 1713822
• Report Number(s): mp-1101395
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
O-Sm-W
Sm2(WO4)3
crystal structure