Materials Data on Ca6MnBe4Si6HO24 by Materials Project

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

DOI:https://doi.org/10.17188/1708123· OSTI ID:1708123

Ca6Be4MnSi6HO24 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.69 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.65 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.54 Å. There are three inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Be–O bond distances ranging from 1.62–1.72 Å. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with three SiO4 tetrahedra and an edgeedge with one MnO6 octahedra. There is one shorter (1.61 Å) and three longer (1.68 Å) Be–O bond length. In the third Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with three SiO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.64–1.66 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent BeO4 tetrahedra, corners with four SiO4 tetrahedra, an edgeedge with one BeO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.10–2.32 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three BeO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three BeO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. All Si–O bond lengths are 1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with two BeO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two BeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, one Be2+, one Mn3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one Be2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Mn3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, one Be2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded to two equivalent Ca2+, one Mn3+, and one Si4+ atom to form distorted corner-sharing OCa2MnSi tetrahedra. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, one Be2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, one Be2+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Be2+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded to three Ca2+ and one Si4+ atom to form distorted corner-sharing OCa3Si tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Be2+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one Be2+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ca2+, one Be2+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Be2+, one Mn3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ 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: 1708123
• Report Number(s): mp-1203787
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Be-Ca-H-Mn-O-Si
Ca6MnBe4Si6HO24
crystal structure