Materials Data on Ba4Ge2Pb(Se4Br)2 by Materials Project
Ba4Ge2PbSe8Br2 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 Se2- and two equivalent Br1- atoms. There are a spread of Ba–Se bond distances ranging from 3.37–3.60 Å. There are one shorter (3.45 Å) and one longer (3.54 Å) Ba–Br bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to six Se2- and two equivalent Br1- atoms. There are a spread of Ba–Se bond distances ranging from 3.41–3.68 Å. There are one shorter (3.42 Å) and one longer (3.54 Å) Ba–Br bond lengths. Pb2+ is bonded to five Se2- and one Br1- atom to form distorted PbSe5Br octahedra that share corners with three equivalent GeSe4 tetrahedra and an edgeedge with one GeSe4 tetrahedra. There are a spread of Pb–Se bond distances ranging from 2.91–3.17 Å. The Pb–Br bond length is 3.08 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share an edgeedge with one PbSe5Br octahedra. There are two shorter (2.38 Å) and two longer (2.39 Å) Ge–Se bond lengths. In the second Ge4+ site, Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with three equivalent PbSe5Br octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Ge–Se bond distances ranging from 2.34–2.47 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Ge4+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Pb2+, and one Ge4+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ge4+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ge4+ atom. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ba2+, one Pb2+, and one Ge4+ atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ba2+, one Pb2+, and one Ge4+ atom. 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 rectangular see-saw-like geometry to four equivalent Ba2+ atoms.
- 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:
- 1718849
- Report Number(s):
- mp-1228759
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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