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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cs3HgCl5 by Materials Project

Cs3HgCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.49–4.04 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.41–3.78 Å. Hg2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are three shorter (2.51 Å) and one longer (2.60 Å) Hg–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to five Cs1+ and one Hg2+ atom. In the second Cl1- site, Cl1- is bonded to six Cs1+ atoms to form face-sharing ClCs6 octahedra. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Cs1+ and one Hg2+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Cs1+ and one Hg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsHgCl3 by Materials Project

CsHgCl3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with eight equivalent HgCl6 octahedra. All Cs–Cl bond lengths are 3.82 Å. Hg2+ is bonded to six equivalent Cl1- atoms to form HgCl6 octahedra that share corners with six equivalent HgCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Cl bond lengths are 2.70 Å. Cl1- is bonded to four equivalent Cs1+ and two equivalent Hg2+ atoms to form a mixture of distorted corner, edge, and face-sharing ClCs4Hg2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsHg5Cl11 by Materials Project

CsHg5Cl11 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two CsHg5Cl11 sheets oriented in the (0, 1, 0) direction. Cs1+ is bonded in a distorted q6 geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.47–3.95 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to three Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.34–3.17 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to six Cl1- atoms. There are two shorter (2.33 Å) and four longer (3.37 Å) Hg–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cs1+ and two Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cs1+ and one Hg2+ atom. In the third Cl1- site, Cl1- is bonded to two equivalent Cs1+ and four equivalent Hg2+ atoms to form corner-sharing ClCs2Hg4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsHgCl3 by Materials Project

CsHgCl3 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Cs1+ is bonded in a 4-coordinate geometry to eight Cl1- atoms. There are four shorter (3.26 Å) and four longer (4.02 Å) Cs–Cl bond lengths. Hg2+ is bonded to five Cl1- atoms to form corner-sharing HgCl5 trigonal bipyramids. There are a spread of Hg–Cl bond distances ranging from 2.39–3.06 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent Cs1+ and one Hg2+ atom to form a mixture of corner and edge-sharing ClCs4Hg square pyramids. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and two equivalent Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsHg5Cl11 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsHgCl3 by Materials Project

CsHgCl3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six CsCl12 cuboctahedra, and faces with eight HgCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.88–4.00 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six CsCl12 cuboctahedra, and faces with eight HgCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.79–4.04 Å. In the third Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six CsCl12 cuboctahedra, and faces with eight HgCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.86–4.00 Å. There are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to six Cl1- atoms to form HgCl6 octahedra that share corners with six HgCl6 octahedra and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Hg–Cl bond distances ranging from 2.47–3.10 Å. In the second Hg2+ site, Hg2+ is bonded to six Cl1- atoms to form HgCl6 octahedra that share corners with six HgCl6 octahedra and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Hg–Cl bond distances ranging from 2.38–3.04 Å. In the third Hg2+ site, Hg2+ is bonded to six Cl1- atoms to form HgCl6 octahedra that share corners with six HgCl6 octahedra and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Hg–Cl bond distances ranging from 2.55–3.19 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Cs1+ and two Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and two Hg2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and two Hg2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Cs1+ and two Hg2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Cs1+ and two Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsHgCl3 by Materials Project

CsHgCl3 is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with eight equivalent HgCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.76–3.89 Å. Hg2+ is bonded to six equivalent Cl1- atoms to form HgCl6 octahedra that share corners with six equivalent HgCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.70 Å) and three longer (2.71 Å) Hg–Cl bond lengths. Cl1- is bonded to four equivalent Cs1+ and two equivalent Hg2+ atoms to form a mixture of distorted corner, edge, and face-sharing ClCs4Hg2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°.

36 MATERIALS SCIENCE↗