cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1201585
title: Materials Data on NaLi5Sn4 by Materials Project

description: NaLi5Sn4 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Na is bonded in a 10-coordinate geometry to seven Li and three equivalent Sn atoms. There are a spread of Na–Li bond distances ranging from 2.90–3.19 Å. All Na–Sn bond lengths are 3.22 Å. There are five inequivalent Li sites. In the first Li site, Li is bonded in a 4-coordinate geometry to three equivalent Na, one Li, and four Sn atoms. The Li–Li bond length is 2.72 Å. There are one shorter (2.85 Å) and three longer (3.02 Å) Li–Sn bond lengths. In the second Li site, Li is bonded in a 3-coordinate geometry to one Li and three equivalent Sn atoms. All Li–Sn bond lengths are 3.10 Å. In the third Li site, Li is bonded to one Na and four Sn atoms to form distorted corner-sharing LiNaSn4 tetrahedra. There are three shorter (2.98 Å) and one longer (3.09 Å) Li–Sn bond lengths. In the fourth Li site, Li is bonded in a distorted body-centered cubic geometry to three equivalent Na, one Li, and four Sn atoms. The Li–Li bond length is 2.63 Å. There are one shorter (2.79 Å) and three longer (3.04 Å) Li–Sn bond lengths. In the fifth Li site, Li is bonded in a 3-coordinate geometry to one Li and six Sn atoms. There are three shorter (3.12 Å) and three longer (3.29 Å) Li–Sn bond lengths. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 11-coordinate geometry to three equivalent Na, seven Li, and one Sn atom. The Sn–Sn bond length is 2.84 Å. In the second Sn site, Sn is bonded in a distorted body-centered cubic geometry to four Li and four Sn atoms. All Sn–Sn bond lengths are 3.03 Å. In the third Sn site, Sn is bonded in a distorted trigonal non-coplanar geometry to three equivalent Li and four Sn atoms. The Sn–Sn bond length is 2.93 Å. In the fourth Sn site, Sn is bonded in a 7-coordinate geometry to seven Li and one Sn atom.
DOI: 10.17188/1201586
title: Materials Data on RbGeCl3 by Materials Project

description: RbGeCl3 is Potassium chlorate structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.46–3.90 Å. Ge2+ is bonded in a distorted T-shaped geometry to three Cl1- atoms. There are two shorter (2.35 Å) and one longer (2.36 Å) Ge–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent Rb1+ and one Ge2+ atom. In the second Cl1- site, Cl1- is bonded to three equivalent Rb1+ and one Ge2+ atom to form a mixture of distorted corner and edge-sharing ClRb3Ge tetrahedra.
DOI: 10.17188/1201587
title: Materials Data on P10Au7I by Materials Project

description: (AuP2)2Au5P6I crystallizes in the hexagonal P-62m space group. The structure is one-dimensional and consists of two AuP2 clusters and one Au5P6I ribbon oriented in the (0, 0, 1) direction. In each AuP2 cluster, Au+0.14- is bonded in a linear geometry to two equivalent P+0.20+ atoms. Both Au–P bond lengths are 2.35 Å. P+0.20+ is bonded in a single-bond geometry to one Au+0.14- atom. In the Au5P6I ribbon, there are two inequivalent Au+0.14- sites. In the first Au+0.14- site, Au+0.14- is bonded to three equivalent P+0.20+ and one I1- atom to form distorted corner-sharing AuP3I trigonal pyramids. All Au–P bond lengths are 2.38 Å. The Au–I bond length is 3.07 Å. In the second Au+0.14- site, Au+0.14- is bonded in a bent 150 degrees geometry to two equivalent P+0.20+ atoms. Both Au–P bond lengths are 2.37 Å. P+0.20+ is bonded in a water-like geometry to two Au+0.14- atoms. I1- is bonded in a linear geometry to two equivalent Au+0.14- atoms.
DOI: 10.6084/m9.figshare.12656165.v6
title: COVID-19 Case Reports in China

description: Chinese prefectural level governments started to report daily confirmed COVID-19 cases online, starting from January 2020. The disclosures may contain the mobility, potential exposure scenario, epidemiological characteristics, and other useful information of individual cases. We organized a group of content coders since early March 2020, kept monitoring the information updates, manually extracted useful information from the public disclosures, and compiled these datasets.We welcome any form of collaborations with us and non-commercial reuse of our dataset. We highly encourage interested parties to examine the data, report errors in our coding, and help us to keep the data updated.The detailed data description can be found on SSRN preprint server https://dx.doi.org/10.2139/ssrn.3705815.
DOI: 10.17188/1201588
title: Materials Data on SnClF by Materials Project

description: SnClF crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two SnClF ribbons oriented in the (1, 0, 0) direction. Sn2+ is bonded in a distorted rectangular see-saw-like geometry to one Cl1- and three equivalent F1- atoms. The Sn–Cl bond length is 2.55 Å. There are one shorter (2.28 Å) and two longer (2.40 Å) Sn–F bond lengths. Cl1- is bonded in a single-bond geometry to one Sn2+ atom. F1- is bonded in a distorted trigonal planar geometry to three equivalent Sn2+ atoms.
DOI: 10.17188/1201589
title: Materials Data on NaAsSe2 by Materials Project

description: NaAsSe2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 14–21°. There are a spread of Na–Se bond distances ranging from 2.98–3.18 Å. In the second Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 15–21°. There are a spread of Na–Se bond distances ranging from 2.98–3.20 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.35–2.51 Å. In the second As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.35–2.51 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a see-saw-like geometry to two Na1+ and two equivalent As3+ atoms. In the second Se2- site, Se2- is bonded to four equivalent Na1+ and one As3+ atom to form a mixture of edge and corner-sharing SeNa4As square pyramids. In the third Se2- site, Se2- is bonded to four equivalent Na1+ and one As3+ atom to form a mixture of edge and corner-sharing SeNa4As square pyramids. In the fourth Se2- site, Se2- is bonded in a see-saw-like geometry to two Na1+ and two equivalent As3+ atoms.
DOI: 10.17188/1201594
title: Materials Data on Tl4HgI6 by Materials Project

description: Tl4HgI6 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Hg2+ is bonded in an octahedral geometry to six I1- atoms. There are two shorter (2.75 Å) and four longer (3.40 Å) Hg–I bond lengths. Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.54–3.94 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 7-coordinate geometry to one Hg2+ and six equivalent Tl1+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to one Hg2+ and four equivalent Tl1+ atoms.
DOI: 10.17188/1201595
title: Materials Data on Rb6Si10O23 by Materials Project

description: Rb6Si10O23 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 3.00–3.24 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 3.06–3.32 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (3.11 Å) and four longer (3.32 Å) Rb–O bond lengths. In the fourth Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 3.09–3.13 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.64 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.58–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.58–1.67 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+ and two equivalent Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two equivalent Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Si4+ atom.
DOI: 10.17188/1201596
title: Materials Data on K4Zr5O12 by Materials Project

description: K4Zr5O12 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with six equivalent KO12 cuboctahedra, faces with three equivalent KO12 cuboctahedra, and faces with seven ZrO6 octahedra. There are a spread of K–O bond distances ranging from 2.95–3.33 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.71 Å) and six longer (3.01 Å) K–O bond lengths. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted ZrO6 octahedra that share corners with three equivalent ZrO6 octahedra and faces with four equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 7°. There are three shorter (2.00 Å) and three longer (2.34 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.08 Å) and three longer (2.23 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent ZrO6 octahedra and faces with six equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 7°. All Zr–O bond lengths are 2.12 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three K1+ and three Zr4+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four K1+ and two Zr4+ atoms.
DOI: 10.17188/1201597
title: Materials Data on S4(BrN)3 by Materials Project

description: N3S4Br(Br)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight hydrobromic acid molecules and four N3S4Br clusters. In each N3S4Br cluster, there are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.57 Å) N–S bond length. In the second N+0.33- site, N+0.33- is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.57 Å) N–S bond length. In the third N+0.33- site, N+0.33- is bonded in a distorted bent 150 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.59 Å) N–S bond length. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one N+0.33- and one Br3+ atom. The S–Br bond length is 3.08 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one N+0.33- and one Br3+ atom. The S–Br bond length is 3.08 Å. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two N+0.33- atoms. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to two N+0.33- atoms. Br3+ is bonded in a 1-coordinate geometry to two S2- atoms.
DOI: 10.17188/1201598
title: Materials Data on TeAsF5 by Materials Project

description: (Te)3(AsF6)2AsF3 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of twenty-four tellurium molecules, eight trifluoroarsine molecules, and sixteen AsF6 clusters. In each AsF6 cluster, As1- is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.79 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As1- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As1- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As1- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As1- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As1- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As1- atom.
DOI: 10.17188/1201599
title: Materials Data on FeMo3S4 by Materials Project

description: Mo3FeS4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.45–2.52 Å. In the second Mo2+ site, Mo2+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.57 Å. In the third Mo2+ site, Mo2+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.62 Å. Fe2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Fe–S bond distances ranging from 2.37–2.63 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Mo2+ and one Fe2+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Mo2+ and two equivalent Fe2+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Mo2+ and one Fe2+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo2+ and one Fe2+ atom.
DOI: 10.17188/1201600
title: Materials Data on CsSnI3 by Materials Project

description: CsSnI3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Cs–I bond distances ranging from 3.98–4.33 Å. Sn2+ is bonded to six I1- atoms to form edge-sharing SnI6 octahedra. There are a spread of Sn–I bond distances ranging from 3.04–3.45 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three equivalent Sn2+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to four equivalent Cs1+ and one Sn2+ atom. In the third I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Sn2+ atoms.
DOI: 10.17188/1201601
title: Materials Data on UTlF5 by Materials Project

description: UTlF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of U–F bond distances ranging from 2.19–2.44 Å. In the second U4+ site, U4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of U–F bond distances ranging from 2.16–2.75 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Tl–F bond distances ranging from 2.82–3.31 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tl–F bond distances ranging from 2.84–3.20 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent U4+ and one Tl1+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent U4+ and one Tl1+ atom. In the third F1- site, F1- is bonded in a linear geometry to two U4+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two U4+ and one Tl1+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one U4+ and three Tl1+ atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one U4+ and four Tl1+ atoms. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to one U4+ and two Tl1+ atoms. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to two U4+ and one Tl1+ atom. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to one U4+ and three Tl1+ atoms. In the tenth F1- site, F1- is bonded in a 4-coordinate geometry to three U4+ and one Tl1+ atom.
DOI: 10.17188/1201602
title: Materials Data on Nb3CuO8 by Materials Project

description: CuNb3O8 is Brookite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.87–2.42 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with three equivalent NbO6 octahedra and corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of Nb–O bond distances ranging from 1.88–2.34 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with five NbO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of Nb–O bond distances ranging from 1.89–2.18 Å. Cu1+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with five NbO6 octahedra and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Cu–O bond distances ranging from 2.10–2.47 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and one Cu1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one Cu1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one Cu1+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Nb5+ and one Cu1+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two Nb5+ and one Cu1+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Nb5+ and one Cu1+ atom.
DOI: 10.17188/1201603
title: Materials Data on AgIO3 by Materials Project

description: AgIO3 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.41–3.14 Å. In the second Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.41–2.89 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ag1+ and one I5+ atom. The O–I bond length is 1.85 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+ and three I5+ atoms. There are a spread of O–I bond distances ranging from 1.86–2.83 Å. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Ag1+ and one I5+ atom. The O–I bond length is 1.87 Å. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Ag1+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+ and one I5+ atom. The O–I bond length is 1.85 Å. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ag1+ and one I5+ atom. The O–I bond length is 1.85 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to five O2- atoms.
DOI: 10.17188/1201604
title: Materials Data on KTlCl4 by Materials Project

description: KTlCl4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight equivalent Cl1- atoms. There are four shorter (3.28 Å) and four longer (3.37 Å) K–Cl bond lengths. Tl3+ is bonded in a tetrahedral geometry to four equivalent Cl1- atoms. All Tl–Cl bond lengths are 2.48 Å. Cl1- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one Tl3+ atom.
DOI: 10.17188/1201605
title: Materials Data on TlHg5Cl11 by Materials Project

description: Hg5TlCl11 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Hg5TlCl11 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Hg2+ sites. In the first 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. In the second 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 2.34–3.15 Å. Tl1+ is bonded in a distorted q6 geometry to ten Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.34–3.85 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent Hg2+ and two equivalent Tl1+ atoms to form corner-sharing ClTl2Hg4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Hg2+ and one Tl1+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg2+ and one Tl1+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg2+ atom.