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Title: Materials Data on Er14Ti10O41 by Materials Project

Abstract

Er14Ti10O41 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eleven inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six O2- atoms to form distorted ErO6 octahedra that share a cornercorner with one ErO6 octahedra, corners with two equivalent TiO6 octahedra, and corners with three TiO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Er–O bond distances ranging from 2.18–2.28 Å. In the second Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.10–2.52 Å. In the third Er3+ site, Er3+ is bonded to six O2- atoms to form distorted ErO6 octahedra that share a cornercorner with one ErO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–73°. There are a spread of Er–O bond distances ranging from 2.17–2.30 Å. In the fourth Er3+ site, Er3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Er–O bond distances ranging from 2.13–2.37 Å. In the fifth Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. Theremore » are a spread of Er–O bond distances ranging from 2.17–2.47 Å. In the sixth Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 hexagonal pyramids that share corners with three ErO7 hexagonal pyramids, an edgeedge with one ErO8 hexagonal bipyramid, edges with two equivalent ErO7 hexagonal pyramids, edges with two equivalent TiO6 octahedra, and edges with two equivalent TiO7 pentagonal bipyramids. There are a spread of Er–O bond distances ranging from 2.12–2.44 Å. In the seventh Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 hexagonal pyramids that share corners with three ErO7 hexagonal pyramids and edges with six TiO7 pentagonal bipyramids. There are a spread of Er–O bond distances ranging from 2.11–2.58 Å. In the eighth Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 hexagonal pyramids that share corners with three ErO7 hexagonal pyramids, an edgeedge with one ErO8 hexagonal bipyramid, edges with two ErO7 hexagonal pyramids, edges with two TiO6 octahedra, and edges with two TiO7 pentagonal bipyramids. There are a spread of Er–O bond distances ranging from 2.12–2.44 Å. In the ninth Er3+ site, Er3+ is bonded to eight O2- atoms to form distorted ErO8 hexagonal bipyramids that share an edgeedge with one ErO8 hexagonal bipyramid, edges with three ErO7 hexagonal pyramids, and edges with six TiO6 octahedra. There are a spread of Er–O bond distances ranging from 2.16–2.51 Å. In the tenth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.22–2.82 Å. In the eleventh Er3+ site, Er3+ is bonded to eight O2- atoms to form distorted ErO8 hexagonal bipyramids that share an edgeedge with one ErO8 hexagonal bipyramid and edges with six TiO6 octahedra. There are a spread of Er–O bond distances ranging from 2.18–2.58 Å. There are seven inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three ErO6 octahedra, corners with three TiO6 octahedra, and an edgeedge with one ErO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 37–73°. There are a spread of Ti–O bond distances ranging from 1.91–2.22 Å. In the second Ti4+ site, Ti4+ is bonded to seven O2- atoms to form distorted TiO7 pentagonal bipyramids that share a cornercorner with one ErO6 octahedra, corners with two TiO7 pentagonal bipyramids, edges with four ErO7 hexagonal pyramids, and edges with two TiO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 71°. There are a spread of Ti–O bond distances ranging from 2.01–2.12 Å. In the third Ti4+ site, Ti4+ is bonded to seven O2- atoms to form distorted TiO7 pentagonal bipyramids that share a cornercorner with one ErO6 octahedra, corners with two equivalent TiO7 pentagonal bipyramids, edges with four ErO7 hexagonal pyramids, and edges with two equivalent TiO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 69°. There are a spread of Ti–O bond distances ranging from 2.00–2.11 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra, edges with three ErO8 hexagonal bipyramids, and edges with two ErO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of Ti–O bond distances ranging from 1.92–2.05 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one ErO6 octahedra, corners with five TiO6 octahedra, and edges with two equivalent ErO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–66°. There are a spread of Ti–O bond distances ranging from 1.89–2.06 Å. In the sixth Ti4+ site, Ti4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ti–O bond distances ranging from 1.95–2.20 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra, edges with two equivalent ErO8 hexagonal bipyramids, and edges with two equivalent ErO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. There are twenty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded to three Er3+ and one Ti4+ atom to form a mixture of corner and edge-sharing OEr3Ti tetrahedra. In the second O2- site, O2- is bonded to two Er3+ and two equivalent Ti4+ atoms to form a mixture of distorted corner and edge-sharing OEr2Ti2 tetrahedra. In the third O2- site, O2- is bonded to three Er3+ and one Ti4+ atom to form OEr3Ti tetrahedra that share corners with thirteen OEr2Ti2 tetrahedra and edges with two OEr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of corner and edge-sharing OTi4 tetrahedra. In the fifth O2- site, O2- is bonded to two Er3+ and two Ti4+ atoms to form a mixture of distorted corner and edge-sharing OEr2Ti2 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Er3+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded to four Er3+ atoms to form a mixture of corner and edge-sharing OEr4 tetrahedra. In the eighth O2- site, O2- is bonded to two Er3+ and two Ti4+ atoms to form distorted OEr2Ti2 tetrahedra that share corners with six OEr2Ti2 tetrahedra and edges with four OEr3Ti tetrahedra. In the ninth O2- site, O2- is bonded to three Er3+ and one Ti4+ atom to form a mixture of corner and edge-sharing OEr3Ti tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Er3+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Er3+ and one Ti4+ atom. In the twelfth O2- site, O2- is bonded to four Er3+ atoms to form OEr4 tetrahedra that share corners with nine OEr3Ti tetrahedra and edges with three OEr2Ti2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Er3+ and two equivalent Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Er3+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded to two equivalent Er3+ and two Ti4+ atoms to form OEr2Ti2 tetrahedra that share corners with ten OEr2Ti2 tetrahedra and edges with four OEr4 tetrahedra. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Er3+ and two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded to two equivalent Er3+ and two Ti4+ atoms to form a mixture of distorted corner and edge-sharing OEr2Ti2 tetrahedra. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Er3+ and two equivalent Ti4+ atoms. In the nineteenth O2- site, O2- is bonded to two Er3+ and two Ti4+ atoms to form a mixture of corner and edge-sharing OEr2Ti2 tetrahedra. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Er3+ and two Ti4+ atoms. In the twenty-first O2- site, O2- is bonded to four Er3+ atoms to form a mixture of corner and edge-sharing OEr4 tetrahedra. In the twenty-second O2- site, O2- is bonded to four Er3+ atoms to form OEr4 tetrahedra that share corners with six OEr4 tetrahedra and an edgeedge with one OEr3Ti tetrahedra. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Er3+ and two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded to three Er3+ and one Ti4+ atom to form distorted OEr3Ti tetrahedra that share corners with seven OEr4 tetrahedra and edges with four OEr2Ti2 tetrahedra. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Er3+ and two equivalent Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded to three Er3+ and one Ti4+ atom to form OEr3Ti tetrahedra that share corners with five OEr3Ti tetrahedra and edges with three OEr4 tetrahedra. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Er3+ and two Ti4+ atoms. In the twenty-eighth O2- site, O2- is bonded to four Er3+ atoms to form OEr4 tetrahedra that share corners with eight OEr4 tetrahedra and edges with two equivalent OEr3Ti tetrahedra. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Er3+ and two equivalent Ti4+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-685945
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; Er14Ti10O41; Er-O-Ti
OSTI Identifier:
1284246
DOI:
10.17188/1284246

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Er14Ti10O41 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284246.
Persson, Kristin, & Project, Materials. Materials Data on Er14Ti10O41 by Materials Project. United States. doi:10.17188/1284246.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Er14Ti10O41 by Materials Project". United States. doi:10.17188/1284246. https://www.osti.gov/servlets/purl/1284246. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1284246,
title = {Materials Data on Er14Ti10O41 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Er14Ti10O41 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eleven inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six O2- atoms to form distorted ErO6 octahedra that share a cornercorner with one ErO6 octahedra, corners with two equivalent TiO6 octahedra, and corners with three TiO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Er–O bond distances ranging from 2.18–2.28 Å. In the second Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.10–2.52 Å. In the third Er3+ site, Er3+ is bonded to six O2- atoms to form distorted ErO6 octahedra that share a cornercorner with one ErO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–73°. There are a spread of Er–O bond distances ranging from 2.17–2.30 Å. In the fourth Er3+ site, Er3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Er–O bond distances ranging from 2.13–2.37 Å. In the fifth Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.17–2.47 Å. In the sixth Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 hexagonal pyramids that share corners with three ErO7 hexagonal pyramids, an edgeedge with one ErO8 hexagonal bipyramid, edges with two equivalent ErO7 hexagonal pyramids, edges with two equivalent TiO6 octahedra, and edges with two equivalent TiO7 pentagonal bipyramids. There are a spread of Er–O bond distances ranging from 2.12–2.44 Å. In the seventh Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 hexagonal pyramids that share corners with three ErO7 hexagonal pyramids and edges with six TiO7 pentagonal bipyramids. There are a spread of Er–O bond distances ranging from 2.11–2.58 Å. In the eighth Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 hexagonal pyramids that share corners with three ErO7 hexagonal pyramids, an edgeedge with one ErO8 hexagonal bipyramid, edges with two ErO7 hexagonal pyramids, edges with two TiO6 octahedra, and edges with two TiO7 pentagonal bipyramids. There are a spread of Er–O bond distances ranging from 2.12–2.44 Å. In the ninth Er3+ site, Er3+ is bonded to eight O2- atoms to form distorted ErO8 hexagonal bipyramids that share an edgeedge with one ErO8 hexagonal bipyramid, edges with three ErO7 hexagonal pyramids, and edges with six TiO6 octahedra. There are a spread of Er–O bond distances ranging from 2.16–2.51 Å. In the tenth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.22–2.82 Å. In the eleventh Er3+ site, Er3+ is bonded to eight O2- atoms to form distorted ErO8 hexagonal bipyramids that share an edgeedge with one ErO8 hexagonal bipyramid and edges with six TiO6 octahedra. There are a spread of Er–O bond distances ranging from 2.18–2.58 Å. There are seven inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three ErO6 octahedra, corners with three TiO6 octahedra, and an edgeedge with one ErO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 37–73°. There are a spread of Ti–O bond distances ranging from 1.91–2.22 Å. In the second Ti4+ site, Ti4+ is bonded to seven O2- atoms to form distorted TiO7 pentagonal bipyramids that share a cornercorner with one ErO6 octahedra, corners with two TiO7 pentagonal bipyramids, edges with four ErO7 hexagonal pyramids, and edges with two TiO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 71°. There are a spread of Ti–O bond distances ranging from 2.01–2.12 Å. In the third Ti4+ site, Ti4+ is bonded to seven O2- atoms to form distorted TiO7 pentagonal bipyramids that share a cornercorner with one ErO6 octahedra, corners with two equivalent TiO7 pentagonal bipyramids, edges with four ErO7 hexagonal pyramids, and edges with two equivalent TiO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 69°. There are a spread of Ti–O bond distances ranging from 2.00–2.11 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra, edges with three ErO8 hexagonal bipyramids, and edges with two ErO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of Ti–O bond distances ranging from 1.92–2.05 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one ErO6 octahedra, corners with five TiO6 octahedra, and edges with two equivalent ErO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–66°. There are a spread of Ti–O bond distances ranging from 1.89–2.06 Å. In the sixth Ti4+ site, Ti4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ti–O bond distances ranging from 1.95–2.20 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra, edges with two equivalent ErO8 hexagonal bipyramids, and edges with two equivalent ErO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. There are twenty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded to three Er3+ and one Ti4+ atom to form a mixture of corner and edge-sharing OEr3Ti tetrahedra. In the second O2- site, O2- is bonded to two Er3+ and two equivalent Ti4+ atoms to form a mixture of distorted corner and edge-sharing OEr2Ti2 tetrahedra. In the third O2- site, O2- is bonded to three Er3+ and one Ti4+ atom to form OEr3Ti tetrahedra that share corners with thirteen OEr2Ti2 tetrahedra and edges with two OEr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of corner and edge-sharing OTi4 tetrahedra. In the fifth O2- site, O2- is bonded to two Er3+ and two Ti4+ atoms to form a mixture of distorted corner and edge-sharing OEr2Ti2 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Er3+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded to four Er3+ atoms to form a mixture of corner and edge-sharing OEr4 tetrahedra. In the eighth O2- site, O2- is bonded to two Er3+ and two Ti4+ atoms to form distorted OEr2Ti2 tetrahedra that share corners with six OEr2Ti2 tetrahedra and edges with four OEr3Ti tetrahedra. In the ninth O2- site, O2- is bonded to three Er3+ and one Ti4+ atom to form a mixture of corner and edge-sharing OEr3Ti tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Er3+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Er3+ and one Ti4+ atom. In the twelfth O2- site, O2- is bonded to four Er3+ atoms to form OEr4 tetrahedra that share corners with nine OEr3Ti tetrahedra and edges with three OEr2Ti2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Er3+ and two equivalent Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Er3+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded to two equivalent Er3+ and two Ti4+ atoms to form OEr2Ti2 tetrahedra that share corners with ten OEr2Ti2 tetrahedra and edges with four OEr4 tetrahedra. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Er3+ and two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded to two equivalent Er3+ and two Ti4+ atoms to form a mixture of distorted corner and edge-sharing OEr2Ti2 tetrahedra. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Er3+ and two equivalent Ti4+ atoms. In the nineteenth O2- site, O2- is bonded to two Er3+ and two Ti4+ atoms to form a mixture of corner and edge-sharing OEr2Ti2 tetrahedra. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Er3+ and two Ti4+ atoms. In the twenty-first O2- site, O2- is bonded to four Er3+ atoms to form a mixture of corner and edge-sharing OEr4 tetrahedra. In the twenty-second O2- site, O2- is bonded to four Er3+ atoms to form OEr4 tetrahedra that share corners with six OEr4 tetrahedra and an edgeedge with one OEr3Ti tetrahedra. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Er3+ and two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded to three Er3+ and one Ti4+ atom to form distorted OEr3Ti tetrahedra that share corners with seven OEr4 tetrahedra and edges with four OEr2Ti2 tetrahedra. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Er3+ and two equivalent Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded to three Er3+ and one Ti4+ atom to form OEr3Ti tetrahedra that share corners with five OEr3Ti tetrahedra and edges with three OEr4 tetrahedra. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Er3+ and two Ti4+ atoms. In the twenty-eighth O2- site, O2- is bonded to four Er3+ atoms to form OEr4 tetrahedra that share corners with eight OEr4 tetrahedra and edges with two equivalent OEr3Ti tetrahedra. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Er3+ and two equivalent Ti4+ atoms.},
doi = {10.17188/1284246},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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