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Title: Materials Data on Ti11H7O24 by Materials Project

Abstract

Ti11H7O24 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eleven inequivalent Ti+3.73+ sites. In the first Ti+3.73+ site, Ti+3.73+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ti–O bond distances ranging from 1.85–2.11 Å. In the second Ti+3.73+ site, Ti+3.73+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–O bond distances ranging from 1.87–2.20 Å. In the third Ti+3.73+ site, Ti+3.73+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–O bond distances ranging from 1.83–2.20 Å. In the fourth Ti+3.73+ site, Ti+3.73+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.68–2.36 Å. In the fifth Ti+3.73+ site, Ti+3.73+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range frommore » 48–51°. There are a spread of Ti–O bond distances ranging from 1.96–2.05 Å. In the sixth Ti+3.73+ site, Ti+3.73+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Ti–O bond distances ranging from 1.87–2.15 Å. In the seventh Ti+3.73+ site, Ti+3.73+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Ti–O bond distances ranging from 1.92–2.08 Å. In the eighth Ti+3.73+ site, Ti+3.73+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Ti–O bond distances ranging from 1.97–2.04 Å. In the ninth Ti+3.73+ site, Ti+3.73+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–O bond distances ranging from 1.89–2.18 Å. In the tenth Ti+3.73+ site, Ti+3.73+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Ti–O bond distances ranging from 1.95–2.15 Å. In the eleventh Ti+3.73+ site, Ti+3.73+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Ti–O bond distances ranging from 1.84–2.20 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ti+3.73+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti+3.73+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ti+3.73+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.73+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Ti+3.73+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Ti+3.73+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to two equivalent Ti+3.73+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.73+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.73+ atoms. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ti+3.73+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ti+3.73+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.73+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ti+3.73+ and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.73+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ti+3.73+ and one H1+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.73+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.73+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.73+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.73+ atoms. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to three Ti+3.73+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.73+ atoms. In the twenty-second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ti+3.73+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to three Ti+3.73+ and one H1+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ti+3.73+ and one H1+ atom.« less

Publication Date:
Other Number(s):
mp-757493
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ti11H7O24; H-O-Ti
OSTI Identifier:
1290821
DOI:
10.17188/1290821

Citation Formats

The Materials Project. Materials Data on Ti11H7O24 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290821.
The Materials Project. Materials Data on Ti11H7O24 by Materials Project. United States. doi:10.17188/1290821.
The Materials Project. 2020. "Materials Data on Ti11H7O24 by Materials Project". United States. doi:10.17188/1290821. https://www.osti.gov/servlets/purl/1290821. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1290821,
title = {Materials Data on Ti11H7O24 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti11H7O24 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eleven inequivalent Ti+3.73+ sites. In the first Ti+3.73+ site, Ti+3.73+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ti–O bond distances ranging from 1.85–2.11 Å. In the second Ti+3.73+ site, Ti+3.73+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–O bond distances ranging from 1.87–2.20 Å. In the third Ti+3.73+ site, Ti+3.73+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–O bond distances ranging from 1.83–2.20 Å. In the fourth Ti+3.73+ site, Ti+3.73+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.68–2.36 Å. In the fifth Ti+3.73+ site, Ti+3.73+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Ti–O bond distances ranging from 1.96–2.05 Å. In the sixth Ti+3.73+ site, Ti+3.73+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Ti–O bond distances ranging from 1.87–2.15 Å. In the seventh Ti+3.73+ site, Ti+3.73+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Ti–O bond distances ranging from 1.92–2.08 Å. In the eighth Ti+3.73+ site, Ti+3.73+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Ti–O bond distances ranging from 1.97–2.04 Å. In the ninth Ti+3.73+ site, Ti+3.73+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–O bond distances ranging from 1.89–2.18 Å. In the tenth Ti+3.73+ site, Ti+3.73+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Ti–O bond distances ranging from 1.95–2.15 Å. In the eleventh Ti+3.73+ site, Ti+3.73+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Ti–O bond distances ranging from 1.84–2.20 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ti+3.73+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti+3.73+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ti+3.73+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.73+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Ti+3.73+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Ti+3.73+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to two equivalent Ti+3.73+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.73+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.73+ atoms. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ti+3.73+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ti+3.73+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.73+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ti+3.73+ and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.73+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ti+3.73+ and one H1+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.73+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.73+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.73+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.73+ atoms. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to three Ti+3.73+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.73+ atoms. In the twenty-second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ti+3.73+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to three Ti+3.73+ and one H1+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ti+3.73+ and one H1+ atom.},
doi = {10.17188/1290821},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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