Materials Data on SmBiW2O9 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1679807· OSTI ID:1679807

SmBiW2O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sm3+ is bonded to seven O2- atoms to form distorted SmO7 hexagonal pyramids that share corners with two equivalent WO6 octahedra, corners with five equivalent WO5 trigonal bipyramids, and edges with two equivalent SmO7 hexagonal pyramids. The corner-sharing octahedral tilt angles are 13°. There are a spread of Sm–O bond distances ranging from 2.33–2.44 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to five O2- atoms to form WO5 trigonal bipyramids that share corners with five equivalent SmO7 hexagonal pyramids and corners with two equivalent WO5 trigonal bipyramids. There are a spread of W–O bond distances ranging from 1.80–2.07 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent SmO7 hexagonal pyramids and corners with two equivalent WO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of W–O bond distances ranging from 1.82–2.12 Å. Bi3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.65 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sm3+ and one W6+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a linear geometry to one Sm3+ and one W6+ atom. In the fourth O2- site, O2- is bonded to one W6+ and three equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi3W tetrahedra. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the sixth O2- site, O2- is bonded in a distorted 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: 1679807
• Report Number(s): mp-1200917
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Bi-O-Sm-W
SmBiW2O9
crystal structure