Materials Data on Ce2Zn(SeO)2 by Materials Project

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

DOI:https://doi.org/10.17188/1662264· OSTI ID:1662264

(CeO)2ZnSe2 crystallizes in the orthorhombic Ibam space group. The structure is two-dimensional and consists of two CeO sheets oriented in the (0, 1, 0) direction and two ZnSe2 sheets oriented in the (0, 1, 0) direction. In each CeO sheet, there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.36 Å. In the second Ce3+ site, Ce3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ce–O bond distances ranging from 2.33–2.36 Å. In the third Ce3+ site, Ce3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Ce–O bond lengths are 2.35 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ce3+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the second O2- site, O2- is bonded to four Ce3+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the third O2- site, O2- is bonded to four Ce3+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In each ZnSe2 sheet, there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing ZnSe4 tetrahedra. There are two shorter (2.50 Å) and two longer (2.53 Å) Zn–Se bond lengths. In the second Zn2+ site, Zn2+ is bonded to four Se2- atoms to form corner-sharing ZnSe4 tetrahedra. There are two shorter (2.50 Å) and two longer (2.51 Å) Zn–Se bond lengths. In the third Zn2+ site, Zn2+ is bonded to four equivalent Se2- atoms to form corner-sharing ZnSe4 tetrahedra. All Zn–Se bond lengths are 2.51 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to two Zn2+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Zn2+ atoms. In the third Se2- site, Se2- is bonded in a distorted water-like geometry to two Zn2+ 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: 1662264
• Report Number(s): mp-1195151
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ce-O-Se-Zn
Ce2Zn(SeO)2
crystal structure