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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ga2Pb2S5 by Materials Project

Ga2Pb2S5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.33 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.26–2.34 Å. There are two inequivalent Pb2+ sites. In the first 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 2.85–3.66 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 2.93–3.68 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two Ga3+ and three Pb2+ atoms. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one Ga3+ and four Pb2+ atoms. In the third S2- site, S2- is bonded in a distorted bent 120 degrees geometry to two Ga3+ and three Pb2+ atoms. In the fourth S2- site, S2- is bonded in a distorted bent 120 degrees geometry to two Ga3+ and two Pb2+ atoms. In the fifth S2- site, S2- is bonded in a distorted single-bond geometry to one Ga3+ and four Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga2PbS4 by Materials Project

PbGa2S4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.28–2.33 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.33 Å. There are three inequivalent Pb2+ sites. In the first 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 3.11–3.17 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.14 Å) and four longer (3.15 Å) Pb–S bond lengths. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. All Pb–S bond lengths are 3.14 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted bent 120 degrees geometry to two Ga3+ and two Pb2+ atoms. In the second S2- site, S2- is bonded in a distorted bent 120 degrees geometry to two Ga3+ and two Pb2+ atoms. In the third S2- site, S2- is bonded in a distorted L-shaped geometry to two equivalent Ga3+ and two Pb2+ atoms. In the fourth S2- site, S2- is bonded in a distorted L-shaped geometry to two equivalent Ga3+ and two Pb2+ atoms.

36 MATERIALS SCIENCE↗