Materials Data on Na2Mg5Mn11Si12(AsO25)2 by Materials Project

Dataset · Thu Jun 04 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1672278· OSTI ID:1672278

Na2Mg5Mn11Si12(AsO25)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.30–2.74 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one AsO4 tetrahedra, corners with three SiO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with three MnO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Mg–O bond distances ranging from 2.03–2.19 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra, edges with two MnO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.20 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.17 Å. There are six inequivalent Mn sites. In the first Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with four SiO4 tetrahedra, edges with four MnO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Mn–O bond distances ranging from 2.09–2.51 Å. In the second Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share corners with two MnO6 octahedra, corners with three SiO4 tetrahedra, edges with four MnO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of Mn–O bond distances ranging from 1.87–2.47 Å. In the third Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one MnO6 octahedra, corners with three SiO4 tetrahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–63°. There are a spread of Mn–O bond distances ranging from 2.01–2.26 Å. In the fourth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent AsO4 tetrahedra, corners with four SiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with three MgO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Mn–O bond distances ranging from 2.16–2.28 Å. In the fifth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with four MnO6 octahedra, corners with two equivalent SiO4 tetrahedra, corners with two equivalent AsO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–59°. There are a spread of Mn–O bond distances ranging from 1.97–2.31 Å. In the sixth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one AsO4 tetrahedra, corners with three SiO4 tetrahedra, edges with two MnO6 octahedra, and edges with three MgO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Mn–O bond distances ranging from 1.88–2.33 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with four MnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–66°. There is one shorter (1.63 Å) and three longer (1.65 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four MnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two MgO6 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two MgO6 octahedra, corners with four MnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with five MnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–68°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with four MnO6 octahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of As–O bond distances ranging from 1.70–1.78 Å. There are twenty-five inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to three Mn and one As atom. In the second O site, O is bonded in a trigonal planar geometry to one Mg, one Mn, and one As atom. In the third O site, O is bonded in a distorted tetrahedral geometry to one Na, two Mn, and one As atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Mn and one As atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Mg, two Mn, and one Si atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two Mn and one Si atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Na and two Si atoms. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two Mn and one Si atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to two Mn and one Si atom. In the eleventh O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the thirteenth O site, O is bonded to two Mg, one Mn, and one Si atom to form distorted OMg2MnSi trigonal pyramids that share corners with two equivalent OMg3Si tetrahedra and a cornercorner with one OMg2MnSi trigonal pyramid. In the fourteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na and two Si atoms. In the fifteenth O site, O is bonded to three Mg and one Si atom to form distorted OMg3Si tetrahedra that share corners with two equivalent OMg2MnSi trigonal pyramids and an edgeedge with one OMg3Si tetrahedra. In the sixteenth O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the seventeenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Mg, one Mn, and one Si atom. In the eighteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mn and one Si atom. In the nineteenth O site, O is bonded in a trigonal planar geometry to one Na and two Si atoms. In the twentieth O site, O is bonded in a 4-coordinate geometry to three Mn and one Si atom. In the twenty-first O site, O is bonded in a rectangular see-saw-like geometry to one Mg, two Mn, and one Si atom. In the twenty-second O site, O is bonded in a distorted trigonal planar geometry to one Mg and two Mn atoms. In the twenty-third O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mg and one Mn atom. In the twenty-fourth O site, O is bonded in a trigonal non-coplanar geometry to two Mg and one Mn atom. In the twenty-fifth O site, O is bonded in a trigonal non-coplanar geometry to three Mn 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: 1672278
• Report Number(s): mp-1202299
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Mg-Mn-Na-O-Si
Na2Mg5Mn11Si12(AsO25)2
crystal structure