Materials Data on La2Mn(SeO)2 by Materials Project

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

DOI:https://doi.org/10.17188/1742020· OSTI ID:1742020

La2Mn(SeO)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to two equivalent Se2- and four O2- atoms. There are one shorter (3.23 Å) and one longer (3.26 Å) La–Se bond lengths. There are a spread of La–O bond distances ranging from 2.38–2.47 Å. In the second La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.43 Å. In the third La3+ site, La3+ is bonded in a 3-coordinate geometry to three Se2- and three O2- atoms. There are one shorter (3.11 Å) and two longer (3.24 Å) La–Se bond lengths. There are a spread of La–O bond distances ranging from 2.36–2.39 Å. In the fourth La3+ site, La3+ is bonded in a 3-coordinate geometry to three Se2- and three O2- atoms. There are a spread of La–Se bond distances ranging from 3.18–3.35 Å. There are one shorter (2.33 Å) and two longer (2.38 Å) La–O bond lengths. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a distorted linear geometry to four Se2- and two O2- atoms. There are a spread of Mn–Se bond distances ranging from 2.83–2.97 Å. There are one shorter (2.04 Å) and one longer (2.06 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to four Se2- atoms to form corner-sharing MnSe4 tetrahedra. There are a spread of Mn–Se bond distances ranging from 2.59–2.64 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to six La3+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two La3+ and four Mn2+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Mn2+ atoms. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Mn2+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three La3+ and one Mn2+ atom to form OLa3Mn tetrahedra that share corners with four OLa3Mn tetrahedra and edges with two equivalent OLa4 tetrahedra. In the second O2- site, O2- is bonded to three La3+ and one Mn2+ atom to form OLa3Mn tetrahedra that share corners with four OLa3Mn tetrahedra and edges with two equivalent OLa4 tetrahedra. In the third O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with three OLa4 tetrahedra and edges with four OLa3Mn tetrahedra. In the fourth O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with three OLa4 tetrahedra and edges with four OLa3Mn tetrahedra.

• 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: 1742020
• Report Number(s): mp-1196301
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
La-Mn-O-Se
La2Mn(SeO)2
crystal structure