Materials Data on MgTi2O5 by Materials Project
MgTi2O5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with two TiO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. There are a spread of Mg–O bond distances ranging from 2.02–2.18 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with three TiO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–56°. There are a spread of Mg–O bond distances ranging from 2.00–2.20 Å. In the third Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.22 Å. There are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three TiO6 octahedra, edges with two MgO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–55°. There are a spread of Ti–O bond distances ranging from 1.82–2.14 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with two TiO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–55°. There are a spread of Ti–O bond distances ranging from 1.80–2.24 Å. In the third Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.88–2.20 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with two TiO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 29–56°. There are a spread of Ti–O bond distances ranging from 1.85–2.17 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–48°. There are a spread of Ti–O bond distances ranging from 1.83–2.16 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two MgO6 octahedra, corners with two TiO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–48°. There are a spread of Ti–O bond distances ranging from 1.84–2.20 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Mg2+ and two Ti4+ atoms. In the third O2- site, O2- is bonded to one Mg2+ and three Ti4+ atoms to form distorted OMgTi3 trigonal pyramids that share corners with three OMg2Ti2 trigonal pyramids and edges with four OMgTi3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Mg2+ and three Ti4+ atoms to form distorted OMgTi3 trigonal pyramids that share corners with four OMgTi3 trigonal pyramids and edges with three OMg2Ti2 trigonal pyramids. In the fifth O2- site, O2- is bonded to two Mg2+ and two Ti4+ atoms to form distorted OMg2Ti2 trigonal pyramids that share corners with four OMgTi3 trigonal pyramids and edges with three OMg2Ti2 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Mg2+ and three Ti4+ atoms to form a mixture of distorted edge and corner-sharing OMgTi3 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Mg2+ and three Ti4+ atoms to form a mixture of distorted edge and corner-sharing OMgTi3 trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Mg2+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Mg2+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Mg2+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to one Mg2+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded to two Mg2+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing OMg2Ti2 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to one Mg2+ and three Ti4+ atoms to form a mixture of distorted edge and corner-sharing OMgTi3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Mg2+ and three Ti4+ atoms to form a mixture of distorted edge and corner-sharing OMgTi3 trigonal pyramids.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1680890
- Report Number(s):
- mp-1173863
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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