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Title: Materials Data on TlInAs2O7 by Materials Project

Abstract

TlInAs2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Tl–O bond distances ranging from 2.79–3.04 Å. In the second Tl1+ site, Tl1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.86–3.55 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.14–2.23 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.17–2.21 Å. There are four inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three InO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–56°. There are a spread of As–Omore » bond distances ranging from 1.69–1.79 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three InO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–59°. There are a spread of As–O bond distances ranging from 1.70–1.80 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three InO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of As–O bond distances ranging from 1.69–1.80 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three InO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–55°. There are a spread of As–O bond distances ranging from 1.70–1.81 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Tl1+, one In3+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+, one In3+, and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Tl1+, one In3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Tl1+, one In3+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Tl1+, one In3+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tl1+, one In3+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Tl1+, one In3+, and one As5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Tl1+, one In3+, and one As5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+, one In3+, and one As5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Tl1+, one In3+, and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Tl1+, one In3+, and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Tl1+ and two As5+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-557583
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; TlInAs2O7; As-In-O-Tl
OSTI Identifier:
1269907
DOI:
https://doi.org/10.17188/1269907

Citation Formats

The Materials Project. Materials Data on TlInAs2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269907.
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The Materials Project. Materials Data on TlInAs2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1269907
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The Materials Project. 2020. "Materials Data on TlInAs2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1269907. https://www.osti.gov/servlets/purl/1269907. Pub date:Wed Jul 15 00:00:00 EDT 2020
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@article{osti_1269907,
title = {Materials Data on TlInAs2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {TlInAs2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Tl–O bond distances ranging from 2.79–3.04 Å. In the second Tl1+ site, Tl1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.86–3.55 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.14–2.23 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.17–2.21 Å. There are four inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three InO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–56°. There are a spread of As–O bond distances ranging from 1.69–1.79 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three InO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–59°. There are a spread of As–O bond distances ranging from 1.70–1.80 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three InO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of As–O bond distances ranging from 1.69–1.80 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three InO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–55°. There are a spread of As–O bond distances ranging from 1.70–1.81 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Tl1+, one In3+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+, one In3+, and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Tl1+, one In3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Tl1+, one In3+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Tl1+, one In3+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tl1+, one In3+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Tl1+, one In3+, and one As5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Tl1+, one In3+, and one As5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+, one In3+, and one As5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Tl1+, one In3+, and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Tl1+, one In3+, and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Tl1+ and two As5+ atoms.},
doi = {10.17188/1269907},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}
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DOI: https://doi.org/10.17188/1269907
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