Search Navigation Menu
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information
Search Scientific Data

Title: Materials Data on Tm2Si2O7 by Materials Project

Abstract

Tm2Si2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twelve inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six O2- atoms to form distorted TmO6 octahedra that share corners with seven SiO4 tetrahedra. There are a spread of Tm–O bond distances ranging from 2.17–2.38 Å. In the second Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.16–2.82 Å. In the third Tm3+ site, Tm3+ is bonded to six O2- atoms to form distorted TmO6 octahedra that share corners with seven SiO4 tetrahedra. There are a spread of Tm–O bond distances ranging from 2.18–2.38 Å. In the fourth Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.23–2.71 Å. In the fifth Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.27–2.54 Å. In the sixth Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging frommore » 2.28–2.53 Å. In the seventh Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.24–2.65 Å. In the eighth Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.22–2.64 Å. In the ninth Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.20–2.65 Å. In the tenth Tm3+ site, Tm3+ is bonded to seven O2- atoms to form distorted TmO7 pentagonal bipyramids that share corners with five SiO4 tetrahedra and an edgeedge with one SiO4 tetrahedra. There are a spread of Tm–O bond distances ranging from 2.21–2.43 Å. In the eleventh Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.21–2.40 Å. In the twelfth Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.23–2.82 Å. There are twelve 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 TmO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Si–O bond distances ranging from 1.61–1.74 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TmO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Si–O bond distances ranging from 1.63–1.73 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent TmO7 pentagonal bipyramids and a cornercorner with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.74 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent TmO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–68°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.73 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent TmO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–68°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TmO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent TmO7 pentagonal bipyramids. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TmO6 octahedra and an edgeedge with one TmO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent TmO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TmO7 pentagonal bipyramid and a cornercorner with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent TmO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Tm3+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tm3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Tm3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Tm3+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tm3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Tm3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tm3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Tm3+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Tm3+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Tm3+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tm3+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tm3+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Tm3+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Tm3+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Tm3+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Tm3+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two Tm3+ and two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Tm3+ and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to three Tm3+ and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Tm3+ and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to three Tm3+ and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Tm3+ and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tm3+ and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Tm3+ and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Tm3+ and one Si4+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Tm3+ and one Si4+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tm3+ and one Si4+ atom. In the thirtieth O2- site, O2- is bonded in a 1-coordinate geometry to two Tm3+ and one Si4+ atom. In the thirty-first O2- site, O2- is bonded in a 1-coordinate geometry to three Tm3+ and one Si4+ atom. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tm3+ and one Si4+ atom. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Tm3+ and one Si4+ atom. In the thirty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Tm3+ and one Si4+ atom. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Tm3+ and one Si4+ atom. In the thirty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Tm3+ and one Si4+ atom. In the thirty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Tm3+ and one Si4+ atom. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Tm3+ and one Si4+ atom. In the thirty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Tm3+ and one Si4+ atom. In the fortieth O2- site, O2- is bonded in a 1-coordinate geometry to three Tm3+ and one Si4+ atom. In the forty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Tm3+ and one Si4+ atom. In the forty-second O2- site, O2- is bonded in a 4-coordinate geometry to three Tm3+ and one Si4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1101032
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Tm2Si2O7; O-Si-Tm
OSTI Identifier:
1652028
DOI:
https://doi.org/10.17188/1652028

Citation Formats

The Materials Project. Materials Data on Tm2Si2O7 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1652028.
Copy to clipboard
The Materials Project. Materials Data on Tm2Si2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1652028
Copy to clipboard
The Materials Project. 2018. "Materials Data on Tm2Si2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1652028. https://www.osti.gov/servlets/purl/1652028. Pub date:Mon Jul 16 00:00:00 EDT 2018
Copy to clipboard
@article{osti_1652028,
title = {Materials Data on Tm2Si2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Tm2Si2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twelve inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six O2- atoms to form distorted TmO6 octahedra that share corners with seven SiO4 tetrahedra. There are a spread of Tm–O bond distances ranging from 2.17–2.38 Å. In the second Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.16–2.82 Å. In the third Tm3+ site, Tm3+ is bonded to six O2- atoms to form distorted TmO6 octahedra that share corners with seven SiO4 tetrahedra. There are a spread of Tm–O bond distances ranging from 2.18–2.38 Å. In the fourth Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.23–2.71 Å. In the fifth Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.27–2.54 Å. In the sixth Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.28–2.53 Å. In the seventh Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.24–2.65 Å. In the eighth Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.22–2.64 Å. In the ninth Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.20–2.65 Å. In the tenth Tm3+ site, Tm3+ is bonded to seven O2- atoms to form distorted TmO7 pentagonal bipyramids that share corners with five SiO4 tetrahedra and an edgeedge with one SiO4 tetrahedra. There are a spread of Tm–O bond distances ranging from 2.21–2.43 Å. In the eleventh Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.21–2.40 Å. In the twelfth Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.23–2.82 Å. There are twelve 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 TmO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Si–O bond distances ranging from 1.61–1.74 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TmO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Si–O bond distances ranging from 1.63–1.73 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent TmO7 pentagonal bipyramids and a cornercorner with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.74 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent TmO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–68°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.73 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent TmO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–68°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TmO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent TmO7 pentagonal bipyramids. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TmO6 octahedra and an edgeedge with one TmO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent TmO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TmO7 pentagonal bipyramid and a cornercorner with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent TmO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Tm3+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tm3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Tm3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Tm3+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tm3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Tm3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tm3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Tm3+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Tm3+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Tm3+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tm3+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tm3+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Tm3+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Tm3+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Tm3+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Tm3+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two Tm3+ and two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Tm3+ and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to three Tm3+ and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Tm3+ and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to three Tm3+ and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Tm3+ and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tm3+ and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Tm3+ and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Tm3+ and one Si4+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Tm3+ and one Si4+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tm3+ and one Si4+ atom. In the thirtieth O2- site, O2- is bonded in a 1-coordinate geometry to two Tm3+ and one Si4+ atom. In the thirty-first O2- site, O2- is bonded in a 1-coordinate geometry to three Tm3+ and one Si4+ atom. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tm3+ and one Si4+ atom. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Tm3+ and one Si4+ atom. In the thirty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Tm3+ and one Si4+ atom. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Tm3+ and one Si4+ atom. In the thirty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Tm3+ and one Si4+ atom. In the thirty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Tm3+ and one Si4+ atom. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Tm3+ and one Si4+ atom. In the thirty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Tm3+ and one Si4+ atom. In the fortieth O2- site, O2- is bonded in a 1-coordinate geometry to three Tm3+ and one Si4+ atom. In the forty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Tm3+ and one Si4+ atom. In the forty-second O2- site, O2- is bonded in a 4-coordinate geometry to three Tm3+ and one Si4+ atom.},
doi = {10.17188/1652028},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Jul 16 00:00:00 EDT 2018},
month = {Mon Jul 16 00:00:00 EDT 2018}
}
Copy to clipboard
Dataset:
View Dataset
DOI: https://doi.org/10.17188/1652028
Save / Share:
Export Metadata
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.

Similar records in DOE Data Explorer and OSTI.GOV collections: