Materials Data on Ba2TiMn2Si2PO13 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1720609· OSTI ID:1720609

Ba2TiMn2Si2PO13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.34 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.27 Å. Ti4+ is bonded to five O2- atoms to form distorted TiO5 square pyramids that share corners with three MnO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Ti–O bond distances ranging from 1.77–1.97 Å. There are three inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent TiO5 square pyramids, corners with two equivalent SiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.03–2.46 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one TiO5 square pyramid, corners with four SiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.05–2.39 Å. In the third Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent TiO5 square pyramids, corners with two equivalent SiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.03–2.39 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MnO6 octahedra, corners with two equivalent TiO5 square pyramids, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–64°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MnO6 octahedra, corners with two equivalent TiO5 square pyramids, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+, one Ti4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+, one Ti4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+, one Ti4+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+, one Ti4+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+2.50+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+2.50+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ti4+ and three Mn+2.50+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ba2+ and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+2.50+ 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: 1720609
• Report Number(s): mp-1214713
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-Mn-O-P-Si-Ti
Ba2TiMn2Si2PO13
crystal structure