Materials Data on In2Bi4Pb4S13 by Materials Project
In2Pb4Bi4S13 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 four S2- atoms to form InS4 tetrahedra that share corners with four BiS6 octahedra and corners with two equivalent InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 71–73°. There are a spread of In–S bond distances ranging from 2.48–2.54 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four equivalent BiS6 octahedra, edges with two equivalent InS6 octahedra, and edges with six BiS6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are two shorter (2.58 Å) and four longer (2.76 Å) In–S bond lengths. In the third In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four equivalent BiS6 octahedra, edges with two equivalent InS6 octahedra, and edges with six BiS6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are two shorter (2.55 Å) and four longer (2.77 Å) In–S bond lengths. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.95–3.31 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 3.01–3.29 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.90–3.26 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.99–3.39 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one BiS6 octahedra, corners with two equivalent InS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four BiS6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Bi–S bond distances ranging from 2.73–3.08 Å. In the second Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one BiS6 octahedra, corners with two equivalent InS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four BiS6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Bi–S bond distances ranging from 2.77–3.00 Å. In the third Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent InS6 octahedra, an edgeedge with one InS6 octahedra, and edges with four BiS6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Bi–S bond distances ranging from 2.69–3.12 Å. In the fourth Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent InS6 octahedra, an edgeedge with one InS6 octahedra, and edges with four BiS6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Bi–S bond distances ranging from 2.69–3.10 Å. There are thirteen inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent In3+ and three Bi3+ atoms to form distorted SIn2Bi3 square pyramids that share corners with two equivalent SIn2Bi3 square pyramids, a cornercorner with one SIn2Bi2 tetrahedra, and edges with five SIn2Bi3 square pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one In3+, two equivalent Pb2+, and two equivalent Bi3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Pb2+ and one Bi3+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to three Pb2+ and two equivalent Bi3+ atoms. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to one In3+ and four Pb2+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Pb2+ and three Bi3+ atoms. In the seventh S2- site, S2- is bonded to two equivalent Pb2+ and three Bi3+ atoms to form distorted SBi3Pb2 square pyramids that share corners with two equivalent SIn2Bi2 tetrahedra, corners with two equivalent SBiPb4 trigonal bipyramids, edges with four SIn2Bi3 square pyramids, and an edgeedge with one SBiPb4 trigonal bipyramid. In the eighth S2- site, S2- is bonded in a 2-coordinate geometry to three Pb2+ and two equivalent Bi3+ atoms. In the ninth S2- site, S2- is bonded to two equivalent In3+ and two Bi3+ atoms to form SIn2Bi2 tetrahedra that share corners with four SIn2Bi3 square pyramids and corners with two equivalent SIn2Bi2 tetrahedra. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to one In3+, two equivalent Pb2+, and two equivalent Bi3+ atoms. In the eleventh S2- site, S2- is bonded to four Pb2+ and one Bi3+ atom to form distorted SBiPb4 trigonal bipyramids that share corners with four SBi3Pb2 square pyramids, an edgeedge with one SBi3Pb2 square pyramid, and edges with two equivalent SBiPb4 trigonal bipyramids. In the twelfth S2- site, S2- is bonded in a distorted single-bond geometry to one In3+ and four Pb2+ atoms. In the thirteenth S2- site, S2- is bonded to two equivalent In3+ and three Bi3+ atoms to form SIn2Bi3 square pyramids that share corners with two equivalent SIn2Bi3 square pyramids, a cornercorner with one SIn2Bi2 tetrahedra, corners with two equivalent SBiPb4 trigonal bipyramids, and edges with three equivalent SIn2Bi3 square pyramids.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1281002
- Report Number(s):
- mp-650840
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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