Materials Data on Er2Mo3H2Se2O17 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1754556· OSTI ID:1754556

Er2Mo3H2Se2O17 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to eight O2- atoms to form distorted edge-sharing ErO8 hexagonal bipyramids. There are a spread of Er–O bond distances ranging from 2.30–2.43 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.16–2.49 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 37–50°. There are a spread of Mo–O bond distances ranging from 1.76–2.27 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–2.37 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.71 Å) and two longer (1.76 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.71 Å) and two longer (1.75 Å) Se–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Er3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Mo6+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Er3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Er3+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Er3+ and two equivalent H1+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one Se4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Er3+, one Mo6+, and one Se4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Er3+, one Mo6+, and one Se4+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Er3+ and two equivalent Mo6+ 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: 1754556
• Report Number(s): mp-1203166
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Er-H-Mo-O-Se
Er2Mo3H2Se2O17
crystal structure