Materials Data on In2Sb4Pb4Se13 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1663711· OSTI ID:1663711

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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1663711
• Report Number(s): mp-1205220
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
In-Pb-Sb-Se
In2Sb4Pb4Se13
crystal structure