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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on AgBiSCl2 by Materials Project

AgBiSCl2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ag1+ is bonded to two equivalent S2- and four equivalent Cl1- atoms to form a mixture of distorted edge and corner-sharing AgS2Cl4 octahedra. The corner-sharing octahedral tilt angles are 57°. Both Ag–S bond lengths are 2.47 Å. All Ag–Cl bond lengths are 3.09 Å. Bi3+ is bonded in a 8-coordinate geometry to two equivalent S2- and six equivalent Cl1- atoms. Both Bi–S bond lengths are 2.71 Å. There are two shorter (2.81 Å) and four longer (3.21 Å) Bi–Cl bond lengths. S2- is bonded to two equivalent Ag1+ and two equivalent Bi3+ atoms to form distorted corner-sharing SAg2Bi2 tetrahedra. Cl1- is bonded in a 5-coordinate geometry to two equivalent Ag1+ and three equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgBi2S3Cl by Materials Project

AgBi2S3Cl crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ag1+ is bonded to six S2- atoms to form distorted AgS6 octahedra that share corners with six BiS5Cl2 pentagonal bipyramids, edges with four equivalent AgS6 octahedra, and edges with six BiS5Cl2 pentagonal bipyramids. There are a spread of Ag–S bond distances ranging from 2.76–2.85 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to five S2- and two equivalent Cl1- atoms to form distorted BiS5Cl2 pentagonal bipyramids that share corners with four equivalent AgS6 octahedra, corners with two equivalent BiS4Cl3 pentagonal bipyramids, edges with four equivalent AgS6 octahedra, edges with five BiS5Cl2 pentagonal bipyramids, and faces with two equivalent BiS5Cl2 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 16–17°. There are a spread of Bi–S bond distances ranging from 2.61–2.88 Å. Both Bi–Cl bond lengths are 3.32 Å. In the second Bi3+ site, Bi3+ is bonded to four S2- and three equivalent Cl1- atoms to form distorted BiS4Cl3 pentagonal bipyramids that share corners with two equivalent AgS6 octahedra, corners with two equivalent BiS5Cl2 pentagonal bipyramids, edges with two equivalent AgS6 octahedra, and edges with nine BiS5Cl2 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 25–26°. There are a spread of Bi–S bond distances ranging from 2.69–2.92 Å. There are two shorter (3.03 Å) and one longer (3.29 Å) Bi–Cl bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Ag1+ and three equivalent Bi3+ atoms. In the second S2- site, S2- is bonded to two equivalent Ag1+ and three equivalent Bi3+ atoms to form distorted edge-sharing SAg2Bi3 square pyramids. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Ag1+ and three Bi3+ atoms. Cl1- is bonded in a 5-coordinate geometry to five Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag2Bi2S3Cl2 by Materials Project

Ag2Bi2S3Cl2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted rectangular see-saw-like geometry to two Ag1+, two S2-, and two Cl1- atoms. There are one shorter (3.04 Å) and one longer (3.09 Å) Ag–Ag bond lengths. There are one shorter (2.46 Å) and one longer (2.47 Å) Ag–S bond lengths. There are one shorter (2.93 Å) and one longer (2.94 Å) Ag–Cl bond lengths. In the second Ag1+ site, Ag1+ is bonded in a distorted rectangular see-saw-like geometry to two Ag1+, two S2-, and two Cl1- atoms. There are one shorter (3.05 Å) and one longer (3.08 Å) Ag–Ag bond lengths. Both Ag–S bond lengths are 2.46 Å. There are one shorter (2.98 Å) and one longer (3.03 Å) Ag–Cl bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to two Ag1+ and six S2- atoms. There are a spread of Ag–S bond distances ranging from 2.57–3.44 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two Ag1+ and six S2- atoms. There are a spread of Ag–S bond distances ranging from 2.61–3.32 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to three S2- and four Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.64–2.70 Å. There are a spread of Bi–Cl bond distances ranging from 2.94–3.56 Å. In the second Bi3+ site, Bi3+ is bonded to three S2- and four Cl1- atoms to form distorted edge-sharing BiS3Cl4 pentagonal bipyramids. There are a spread of Bi–S bond distances ranging from 2.65–2.71 Å. There are a spread of Bi–Cl bond distances ranging from 2.93–3.38 Å. In the third Bi3+ site, Bi3+ is bonded to three S2- and four Cl1- atoms to form distorted edge-sharing BiS3Cl4 pentagonal bipyramids. There are a spread of Bi–S bond distances ranging from 2.64–2.70 Å. There are a spread of Bi–Cl bond distances ranging from 2.93–3.42 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to three S2- and four Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.69 Å. There are a spread of Bi–Cl bond distances ranging from 2.94–3.54 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to two Ag1+ and two Bi3+ atoms to form distorted corner-sharing SAg2Bi2 tetrahedra. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Ag1+ and two Bi3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Ag1+ and two Bi3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Ag1+ and two Bi3+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Ag1+ and two Bi3+ atoms. In the sixth S2- site, S2- is bonded to two Ag1+ and two Bi3+ atoms to form distorted corner-sharing SAg2Bi2 tetrahedra. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Ag1+ and four Bi3+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to one Ag1+ and four Bi3+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Ag1+ and four Bi3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to one Ag1+ and four Bi3+ atoms.

36 MATERIALS SCIENCE↗