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Title: Materials Data on In2Sb4Pb4Se13 by Materials Project

Abstract

In2Pb4Sb4Se13 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with four equivalent SbSe6 octahedra, edges with two equivalent InSe6 octahedra, and edges with six SbSe6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are two shorter (2.67 Å) and four longer (2.88 Å) In–Se bond lengths. In the second In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with four equivalent SbSe6 octahedra, edges with two equivalent InSe6 octahedra, and edges with six SbSe6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are two shorter (2.68 Å) and four longer (2.87 Å) In–Se bond lengths. In the third In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four SbSe6 octahedra and corners with two equivalent InSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 72–75°. There are a spread of In–Se bond distances ranging from 2.62–2.66 Å. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometrymore » to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.10–3.49 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.94–3.80 Å. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.13–3.58 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.10–3.58 Å. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six Se2- atoms to form SbSe6 octahedra that share a cornercorner with one SbSe6 octahedra, corners with two equivalent InSe4 tetrahedra, edges with two equivalent InSe6 octahedra, and edges with four SbSe6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Sb–Se bond distances ranging from 2.77–3.17 Å. In the second Sb3+ site, Sb3+ is bonded to six Se2- atoms to form SbSe6 octahedra that share a cornercorner with one SbSe6 octahedra, corners with two equivalent InSe4 tetrahedra, edges with two equivalent InSe6 octahedra, and edges with four SbSe6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Sb–Se bond distances ranging from 2.80–3.10 Å. In the third Sb3+ site, Sb3+ is bonded to six Se2- atoms to form SbSe6 octahedra that share corners with two equivalent InSe6 octahedra, an edgeedge with one InSe6 octahedra, and edges with four SbSe6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Sb–Se bond distances ranging from 2.75–3.18 Å. In the fourth Sb3+ site, Sb3+ is bonded to six Se2- atoms to form SbSe6 octahedra that share corners with two equivalent InSe6 octahedra, an edgeedge with one InSe6 octahedra, and edges with four SbSe6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Sb–Se bond distances ranging from 2.75–3.16 Å. There are thirteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to three Pb2+ and two equivalent Sb3+ atoms. In the second Se2- site, Se2- is bonded to two equivalent In3+ and two Sb3+ atoms to form distorted SeIn2Sb2 tetrahedra that share a cornercorner with one SeIn2Sb3Pb square pyramid and corners with two equivalent SeIn2Sb2 tetrahedra. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Pb2+ and one Sb3+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to one In3+, two equivalent Pb2+, and two equivalent Sb3+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to one In3+, two equivalent Pb2+, and two equivalent Sb3+ atoms. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent In3+, one Pb2+, and three Sb3+ atoms. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to four Pb2+ and one Sb3+ atom. In the eighth Se2- site, Se2- is bonded in a distorted single-bond geometry to one In3+ and four Pb2+ atoms. In the ninth Se2- site, Se2- is bonded to two equivalent In3+, one Pb2+, and three Sb3+ atoms to form distorted SeIn2Sb3Pb square pyramids that share corners with two equivalent SeIn2Sb3Pb square pyramids, a cornercorner with one SeIn2Sb2 tetrahedra, and edges with three equivalent SeIn2Sb3Pb square pyramids. In the tenth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Pb2+ and three Sb3+ atoms. In the eleventh Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Pb2+ and three Sb3+ atoms. In the twelfth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Pb2+ and two equivalent Sb3+ atoms. In the thirteenth Se2- site, Se2- is bonded in a distorted single-bond geometry to one In3+ and four Pb2+ atoms.« less

Publication Date:
Other Number(s):
mp-1205220
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; In2Sb4Pb4Se13; In-Pb-Sb-Se
OSTI Identifier:
1663711
DOI:
https://doi.org/10.17188/1663711

Citation Formats

The Materials Project. Materials Data on In2Sb4Pb4Se13 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1663711.
The Materials Project. Materials Data on In2Sb4Pb4Se13 by Materials Project. United States. doi:https://doi.org/10.17188/1663711
The Materials Project. 2019. "Materials Data on In2Sb4Pb4Se13 by Materials Project". United States. doi:https://doi.org/10.17188/1663711. https://www.osti.gov/servlets/purl/1663711. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1663711,
title = {Materials Data on In2Sb4Pb4Se13 by Materials Project},
author = {The Materials Project},
abstractNote = {In2Pb4Sb4Se13 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with four equivalent SbSe6 octahedra, edges with two equivalent InSe6 octahedra, and edges with six SbSe6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are two shorter (2.67 Å) and four longer (2.88 Å) In–Se bond lengths. In the second In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with four equivalent SbSe6 octahedra, edges with two equivalent InSe6 octahedra, and edges with six SbSe6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are two shorter (2.68 Å) and four longer (2.87 Å) In–Se bond lengths. In the third In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four SbSe6 octahedra and corners with two equivalent InSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 72–75°. There are a spread of In–Se bond distances ranging from 2.62–2.66 Å. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.10–3.49 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.94–3.80 Å. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.13–3.58 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.10–3.58 Å. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six Se2- atoms to form SbSe6 octahedra that share a cornercorner with one SbSe6 octahedra, corners with two equivalent InSe4 tetrahedra, edges with two equivalent InSe6 octahedra, and edges with four SbSe6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Sb–Se bond distances ranging from 2.77–3.17 Å. In the second Sb3+ site, Sb3+ is bonded to six Se2- atoms to form SbSe6 octahedra that share a cornercorner with one SbSe6 octahedra, corners with two equivalent InSe4 tetrahedra, edges with two equivalent InSe6 octahedra, and edges with four SbSe6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Sb–Se bond distances ranging from 2.80–3.10 Å. In the third Sb3+ site, Sb3+ is bonded to six Se2- atoms to form SbSe6 octahedra that share corners with two equivalent InSe6 octahedra, an edgeedge with one InSe6 octahedra, and edges with four SbSe6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Sb–Se bond distances ranging from 2.75–3.18 Å. In the fourth Sb3+ site, Sb3+ is bonded to six Se2- atoms to form SbSe6 octahedra that share corners with two equivalent InSe6 octahedra, an edgeedge with one InSe6 octahedra, and edges with four SbSe6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Sb–Se bond distances ranging from 2.75–3.16 Å. There are thirteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to three Pb2+ and two equivalent Sb3+ atoms. In the second Se2- site, Se2- is bonded to two equivalent In3+ and two Sb3+ atoms to form distorted SeIn2Sb2 tetrahedra that share a cornercorner with one SeIn2Sb3Pb square pyramid and corners with two equivalent SeIn2Sb2 tetrahedra. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Pb2+ and one Sb3+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to one In3+, two equivalent Pb2+, and two equivalent Sb3+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to one In3+, two equivalent Pb2+, and two equivalent Sb3+ atoms. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent In3+, one Pb2+, and three Sb3+ atoms. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to four Pb2+ and one Sb3+ atom. In the eighth Se2- site, Se2- is bonded in a distorted single-bond geometry to one In3+ and four Pb2+ atoms. In the ninth Se2- site, Se2- is bonded to two equivalent In3+, one Pb2+, and three Sb3+ atoms to form distorted SeIn2Sb3Pb square pyramids that share corners with two equivalent SeIn2Sb3Pb square pyramids, a cornercorner with one SeIn2Sb2 tetrahedra, and edges with three equivalent SeIn2Sb3Pb square pyramids. In the tenth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Pb2+ and three Sb3+ atoms. In the eleventh Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Pb2+ and three Sb3+ atoms. In the twelfth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Pb2+ and two equivalent Sb3+ atoms. In the thirteenth Se2- site, Se2- is bonded in a distorted single-bond geometry to one In3+ and four Pb2+ atoms.},
doi = {10.17188/1663711},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}