Materials Data on Y3Se2ClO8 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1704200· OSTI ID:1704200

Y3Se2O8Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Y–O bond distances ranging from 2.29–2.36 Å. There are one shorter (3.07 Å) and one longer (3.15 Å) Y–Cl bond lengths. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Y–O bond distances ranging from 2.22–2.44 Å. The Y–Cl bond length is 3.01 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.76 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+, one Se4+, and one Cl1- atom. The O–Cl bond length is 3.21 Å. In the third O2- site, O2- is bonded to four Y3+ and two equivalent Cl1- atoms to form a mixture of edge and face-sharing OY4Cl2 tetrahedra. There are one shorter (3.19 Å) and one longer (3.26 Å) O–Cl bond lengths. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+, one Se4+, and two equivalent Cl1- atoms. Both O–Cl bond lengths are 3.27 Å. Cl1- is bonded in a 4-coordinate geometry to four Y3+ and ten O2- 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: 1704200
• Report Number(s): mp-1204472
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cl-O-Se-Y
Y3Se2ClO8
crystal structure