U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba4Ge2Pb(S4Br)2 by Materials Project
Abstract
Ba4Ge2PbS8Br2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to six S2- and two equivalent Br1- atoms. There are a spread of Ba–S bond distances ranging from 3.24–3.52 Å. There are one shorter (3.35 Å) and one longer (3.48 Å) Ba–Br bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to six S2- and two equivalent Br1- atoms. There are a spread of Ba–S bond distances ranging from 3.28–3.50 Å. There are one shorter (3.35 Å) and one longer (3.46 Å) Ba–Br bond lengths. Pb2+ is bonded to five S2- and one Br1- atom to form PbS5Br octahedra that share corners with three equivalent GeS4 tetrahedra and an edgeedge with one GeS4 tetrahedra. There are a spread of Pb–S bond distances ranging from 2.80–3.14 Å. The Pb–Br bond length is 3.12 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share an edgeedge with one PbS5Br octahedra. There are one shorter (2.22 Å) and three longer (2.23 Å) Ge–Smore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1228968
- 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; Ba4Ge2Pb(S4Br)2; Ba-Br-Ge-Pb-S
- OSTI Identifier:
- 1690831
- DOI:
- https://doi.org/10.17188/1690831
Citation Formats
The Materials Project. Materials Data on Ba4Ge2Pb(S4Br)2 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1690831.
The Materials Project. Materials Data on Ba4Ge2Pb(S4Br)2 by Materials Project. United States. doi:https://doi.org/10.17188/1690831
The Materials Project. 2019.
"Materials Data on Ba4Ge2Pb(S4Br)2 by Materials Project". United States. doi:https://doi.org/10.17188/1690831. https://www.osti.gov/servlets/purl/1690831. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1690831,
title = {Materials Data on Ba4Ge2Pb(S4Br)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba4Ge2PbS8Br2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to six S2- and two equivalent Br1- atoms. There are a spread of Ba–S bond distances ranging from 3.24–3.52 Å. There are one shorter (3.35 Å) and one longer (3.48 Å) Ba–Br bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to six S2- and two equivalent Br1- atoms. There are a spread of Ba–S bond distances ranging from 3.28–3.50 Å. There are one shorter (3.35 Å) and one longer (3.46 Å) Ba–Br bond lengths. Pb2+ is bonded to five S2- and one Br1- atom to form PbS5Br octahedra that share corners with three equivalent GeS4 tetrahedra and an edgeedge with one GeS4 tetrahedra. There are a spread of Pb–S bond distances ranging from 2.80–3.14 Å. The Pb–Br bond length is 3.12 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share an edgeedge with one PbS5Br octahedra. There are one shorter (2.22 Å) and three longer (2.23 Å) Ge–S bond lengths. In the second Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with three equivalent PbS5Br octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Ge–S bond distances ranging from 2.20–2.32 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+, one Pb2+, and one Ge4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two Ba2+, one Pb2+, and one Ge4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Ge4+ atom. In the sixth S2- site, S2- is bonded to four equivalent Ba2+, one Pb2+, and one Ge4+ atom to form distorted corner-sharing SBa4GePb octahedra. The corner-sharing octahedral tilt angles are 32°. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Pb2+ atom. In the second Br1- site, Br1- is bonded in a distorted square co-planar geometry to four equivalent Ba2+ atoms.},
doi = {10.17188/1690831},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}