Materials Data on La(Mo4O7)2 by Materials Project

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

DOI:https://doi.org/10.17188/1714173· OSTI ID:1714173

LaMo8O14 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.57–2.89 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.26–2.89 Å. There are eight inequivalent Mo+3.12+ sites. In the first Mo+3.12+ site, Mo+3.12+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.00–2.19 Å. In the second Mo+3.12+ site, Mo+3.12+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with two MoO6 octahedra, corners with five MoO5 square pyramids, a cornercorner with one MoO5 trigonal bipyramid, and an edgeedge with one MoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Mo–O bond distances ranging from 2.06–2.19 Å. In the third Mo+3.12+ site, Mo+3.12+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with five MoO5 square pyramids, a cornercorner with one MoO5 trigonal bipyramid, and edges with two MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.97–2.10 Å. In the fourth Mo+3.12+ site, Mo+3.12+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with two MoO6 octahedra, corners with six MoO5 square pyramids, and an edgeedge with one MoO6 octahedra. The corner-sharing octahedra tilt angles range from 19–62°. There are a spread of Mo–O bond distances ranging from 2.10–2.21 Å. In the fifth Mo+3.12+ site, Mo+3.12+ is bonded to five O2- atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra, corners with four MoO5 square pyramids, corners with two equivalent MoO5 trigonal bipyramids, and an edgeedge with one MoO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mo–O bond distances ranging from 1.97–2.09 Å. In the sixth Mo+3.12+ site, Mo+3.12+ is bonded to five O2- atoms to form MoO5 trigonal bipyramids that share corners with two MoO6 octahedra, corners with six MoO5 square pyramids, and an edgeedge with one MoO6 octahedra. The corner-sharing octahedra tilt angles range from 18–57°. There are a spread of Mo–O bond distances ranging from 2.10–2.20 Å. In the seventh Mo+3.12+ site, Mo+3.12+ is bonded to five O2- atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra, corners with four MoO5 square pyramids, corners with two equivalent MoO5 trigonal bipyramids, and edges with two equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mo–O bond distances ranging from 2.10–2.17 Å. In the eighth Mo+3.12+ site, Mo+3.12+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with three MoO5 square pyramids, a cornercorner with one MoO5 trigonal bipyramid, edges with three MoO5 square pyramids, and an edgeedge with one MoO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 14°. There are a spread of Mo–O bond distances ranging from 2.11–2.23 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Mo+3.12+ atoms. In the second O2- site, O2- is bonded to one La3+ and three Mo+3.12+ atoms to form a mixture of edge and corner-sharing OLaMo3 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one La3+ and three Mo+3.12+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one La3+ and two equivalent Mo+3.12+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo+3.12+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+3.12+ atoms. In the seventh O2- site, O2- is bonded to one La3+ and three Mo+3.12+ atoms to form distorted corner-sharing OLaMo3 trigonal pyramids. In the eighth O2- site, O2- is bonded in a see-saw-like geometry to four Mo+3.12+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo+3.12+ atoms. In the tenth O2- site, O2- is bonded in a T-shaped geometry to three Mo+3.12+ atoms. In the eleventh O2- site, O2- is bonded to one La3+ and three Mo+3.12+ atoms to form a mixture of distorted edge and corner-sharing OLaMo3 tetrahedra. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to three Mo+3.12+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo+3.12+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+ and three Mo+3.12+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+ and three Mo+3.12+ atoms.

• 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: 1714173
• Report Number(s): mp-1199742
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
La(Mo4O7)2
La-Mo-O
crystal structure