Materials Data on Y3ErTi4(SiO9)2 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1752554· OSTI ID:1752554

ErY3Ti4(SiO9)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.22–2.78 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.75 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.92 Å. In the third Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.57 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one SiO4 tetrahedra, and edges with four TiO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Ti–O bond distances ranging from 1.79–2.20 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one SiO4 tetrahedra, and edges with four TiO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Ti–O bond distances ranging from 1.79–2.20 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one SiO4 tetrahedra, and edges with four TiO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Ti–O bond distances ranging from 1.79–2.19 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one SiO4 tetrahedra, and edges with four TiO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Ti–O bond distances ranging from 1.79–2.20 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 two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Si–O bond distances ranging from 1.64–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of Si–O bond distances ranging from 1.64–1.69 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Er3+, two equivalent Y3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Er3+, one Y3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Er3+, one Y3+, and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Er3+, one Y3+, and one Ti4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Er3+, one Y3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Er3+, one Y3+, and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Er3+, one Y3+, and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Ti4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Ti4+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Y3+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Y3+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded to four Ti4+ atoms to form distorted edge-sharing OTi4 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to four Ti4+ atoms to form distorted edge-sharing OTi4 trigonal pyramids.

• 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: 1752554
• Report Number(s): mp-1216271
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Er-O-Si-Ti-Y
Y3ErTi4(SiO9)2
crystal structure