Materials Data on Na2MnH4(SeO5)2 by Materials Project

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

DOI:https://doi.org/10.17188/1690661· OSTI ID:1690661

Na2MnH4(SeO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share corners with two equivalent NaO7 pentagonal bipyramids, corners with four equivalent SeO4 tetrahedra, edges with two equivalent MnO6 octahedra, an edgeedge with one NaO7 pentagonal bipyramid, and an edgeedge with one SeO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.41–2.77 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent SeO4 tetrahedra and edges with four equivalent NaO7 pentagonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.17–2.25 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.75 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.77 Å) H–O bond length. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent NaO7 pentagonal bipyramids, and an edgeedge with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Mn2+, and two H1+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one H1+, and one Se6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Mn2+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Mn2+, and one Se6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one H1+, and one Se6+ 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: 1690661
• Report Number(s): mp-1201159
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
H-Mn-Na-O-Se
Na2MnH4(SeO5)2
crystal structure