Materials Data on Cs3La(MoO4)3 by Materials Project

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

DOI:https://doi.org/10.17188/1724021· OSTI ID:1724021

Cs3La(MoO4)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.19–3.69 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.42 Å. In the third Cs1+ site, Cs1+ is bonded to eight O2- atoms to form distorted CsO8 hexagonal bipyramids that share corners with two equivalent CsO8 hexagonal bipyramids, corners with four MoO4 tetrahedra, edges with two equivalent MoO4 tetrahedra, and faces with two equivalent CsO8 hexagonal bipyramids. There are a spread of Cs–O bond distances ranging from 3.21–3.55 Å. La3+ is bonded to seven O2- atoms to form distorted LaO7 pentagonal bipyramids that share corners with seven MoO4 tetrahedra. There are a spread of La–O bond distances ranging from 2.40–2.56 Å. There are three 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 CsO8 hexagonal bipyramids, a cornercorner with one LaO7 pentagonal bipyramid, and edges with two equivalent CsO8 hexagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.79–1.83 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent LaO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.76–1.81 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent CsO8 hexagonal bipyramids and corners with three equivalent LaO7 pentagonal bipyramids. There is two shorter (1.79 Å) and two longer (1.80 Å) Mo–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one La3+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cs1+, one La3+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one La3+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one La3+, and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ 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: 1724021
• Report Number(s): mp-1214521
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cs-La-Mo-O
Cs3La(MoO4)3
crystal structure