Materials Data on LiMgAl3(SeO4)6 by Materials Project

Dataset · Fri May 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1263462· OSTI ID:1263462

LiMgAl3(SeO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.51 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.06 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.15 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.14 Å. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.86–1.95 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.87–1.96 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.90–1.94 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.86–1.97 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.88–1.97 Å. In the sixth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.90–1.96 Å. There are twelve inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 34–46°. There are a spread of Se–O bond distances ranging from 1.65–1.67 Å. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 34–43°. There are a spread of Se–O bond distances ranging from 1.64–1.68 Å. In the third Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 27–45°. There are a spread of Se–O bond distances ranging from 1.66–1.68 Å. In the fourth Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 34–45°. There are a spread of Se–O bond distances ranging from 1.64–1.69 Å. In the fifth Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 26–47°. There is two shorter (1.66 Å) and two longer (1.67 Å) Se–O bond length. In the sixth Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 25–50°. There are a spread of Se–O bond distances ranging from 1.65–1.68 Å. In the seventh Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 25–48°. There are a spread of Se–O bond distances ranging from 1.65–1.72 Å. In the eighth Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two MgO6 octahedra and corners with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 32–51°. There is two shorter (1.66 Å) and two longer (1.67 Å) Se–O bond length. In the ninth Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two MgO6 octahedra and corners with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 31–50°. There are a spread of Se–O bond distances ranging from 1.64–1.71 Å. In the tenth Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 34–46°. There are a spread of Se–O bond distances ranging from 1.64–1.69 Å. In the eleventh Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 33–44°. There are a spread of Se–O bond distances ranging from 1.65–1.68 Å. In the twelfth Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 31–44°. There are a spread of Se–O bond distances ranging from 1.66–1.68 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Al3+, and one Se6+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one Se6+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mg2+, and one Se6+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mg2+, and one Se6+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mg2+, and one Se6+ atom. In the twenty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mg2+, and one Se6+ atom. In the thirty-first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mg2+, and one Se6+ atom. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mg2+, and one Se6+ atom. In the thirty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the thirty-fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Se6+ atom. In the thirty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Se6+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one Se6+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one Se6+ atom. In the thirty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the thirty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Se6+ atom. In the fortieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mg2+, and one Se6+ atom. In the forty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Se6+ atom. In the forty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the forty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the forty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the forty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the forty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the forty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the forty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ 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: 1263462
• Report Number(s): mp-532676
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Li-Mg-O-Se
LiMgAl3(SeO4)6
crystal structure