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Title: Materials Data on Ti3H2O7 by Materials Project

Abstract

H2Ti3O7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Ti4+ sites. In the first 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 1.77–2.33 Å. In the second 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 1.76–2.28 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 1.82–2.26 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Ti–O bond distances ranging from 1.82–2.17 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Ti–O bond distances ranging from 1.92–2.08 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner andmore » edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Ti–O bond distances ranging from 1.82–2.22 Å. There are four 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 0.99 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.56 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Ti4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Ti4+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Ti4+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the eleventh O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the twelfth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids.« less

Publication Date:
Other Number(s):
mp-626550
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; Ti3H2O7; H-O-Ti
OSTI Identifier:
1278702
DOI:
https://doi.org/10.17188/1278702

Citation Formats

The Materials Project. Materials Data on Ti3H2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278702.
The Materials Project. Materials Data on Ti3H2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1278702
The Materials Project. 2020. "Materials Data on Ti3H2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1278702. https://www.osti.gov/servlets/purl/1278702. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1278702,
title = {Materials Data on Ti3H2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {H2Ti3O7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Ti4+ sites. In the first 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 1.77–2.33 Å. In the second 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 1.76–2.28 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 1.82–2.26 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Ti–O bond distances ranging from 1.82–2.17 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Ti–O bond distances ranging from 1.92–2.08 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Ti–O bond distances ranging from 1.82–2.22 Å. There are four 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 0.99 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.56 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Ti4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Ti4+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Ti4+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the eleventh O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the twelfth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids.},
doi = {10.17188/1278702},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}