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DOE OSTI2020

Materials Data on Hg3(TeCl)2 by Materials Project

Hg3Te2Cl2 crystallizes in the cubic I2_13 space group. The structure is three-dimensional. Hg2+ is bonded in a distorted see-saw-like geometry to two equivalent Te2- and two equivalent Cl1- atoms. Both Hg–Te bond lengths are 2.73 Å. Both Hg–Cl bond lengths are 3.01 Å. Te2- is bonded in a 4-coordinate geometry to three equivalent Hg2+ and one Cl1- atom. The Te–Cl bond length is 3.86 Å. Cl1- is bonded in a 3-coordinate geometry to three equivalent Hg2+ and one Te2- atom.

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Materials Data on HgSe by Materials Project

HgSe is Cinnabar structured and crystallizes in the trigonal P3_221 space group. The structure is three-dimensional. Hg2+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. There are a spread of Hg–Se bond distances ranging from 2.54–3.57 Å. Se2- is bonded in a 2-coordinate geometry to six equivalent Hg2+ atoms.

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Materials Data on Co2Hg2H3(SO5)2 by Materials Project

(CoHgSO5)4(H2)3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional and consists of four molecular hydrogen molecules and one CoHgSO5 framework. In the CoHgSO5 framework, Co+1.50+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with three equivalent SO4 tetrahedra and an edgeedge with one CoO5 trigonal bipyramid. There are a spread of Co–O bond distances ranging from 1.99–2.18 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.10–2.90 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two O2- atoms. There are one shorter (2.06 Å) and one longer (2.10 Å) Hg–O bond lengths. S5+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent CoO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Co+1.50+ and two Hg2+ atoms to form a mixture of edge and corner-sharing OCo2Hg2 tetrahedra. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co+1.50+ and one S5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Hg2+ and one S5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Co+1.50+, one Hg2+, and one S5+ atom. In the fifth O2- site, O2- is bonded to two equivalent Co+1.50+ and two Hg2+ atoms to form a mixture of edge and corner-sharing OCo2Hg2 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co+1.50+ and one S5+ atom.

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Materials Data on Rb2ScHgI6 by Materials Project

Rb2ScHgI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent I1- atoms to form RbI12 cuboctahedra that share corners with twelve equivalent RbI12 cuboctahedra, faces with six equivalent RbI12 cuboctahedra, faces with four equivalent ScI6 octahedra, and faces with four equivalent HgI6 octahedra. All Rb–I bond lengths are 4.32 Å. Sc2+ is bonded to six equivalent I1- atoms to form ScI6 octahedra that share corners with six equivalent HgI6 octahedra and faces with eight equivalent RbI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–I bond lengths are 2.90 Å. Hg2+ is bonded to six equivalent I1- atoms to form HgI6 octahedra that share corners with six equivalent ScI6 octahedra and faces with eight equivalent RbI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–I bond lengths are 3.20 Å. I1- is bonded in a 2-coordinate geometry to four equivalent Rb1+, one Sc2+, and one Hg2+ atom.

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Materials Data on Cs2YHgCl6 by Materials Project

Cs2YHgCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-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, faces with four equivalent YCl6 octahedra, and faces with four equivalent HgCl6 octahedra. All Cs–Cl bond lengths are 3.97 Å. Y3+ is bonded to six equivalent Cl1- atoms to form YCl6 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 Y–Cl bond lengths are 2.65 Å. Hg1+ is bonded to six equivalent Cl1- atoms to form HgCl6 octahedra that share corners with six equivalent YCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Cl bond lengths are 2.97 Å. Cl1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Y3+, and one Hg1+ atom.

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Materials Data on Cs2ScHgCl6 by Materials Project

Cs2ScHgCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-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, faces with four equivalent ScCl6 octahedra, and faces with four equivalent HgCl6 octahedra. All Cs–Cl bond lengths are 3.88 Å. Sc2+ is bonded to six equivalent Cl1- atoms to form ScCl6 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 Sc–Cl bond lengths are 2.51 Å. Hg2+ is bonded to six equivalent Cl1- atoms to form HgCl6 octahedra that share corners with six equivalent ScCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Cl bond lengths are 2.97 Å. Cl1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Sc2+, and one Hg2+ atom.

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Materials Data on Cs2YHgBr6 by Materials Project

Cs2YHgBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent YBr6 octahedra, and faces with four equivalent HgBr6 octahedra. All Cs–Br bond lengths are 4.16 Å. Y3+ is bonded to six equivalent Br1- atoms to form YBr6 octahedra that share corners with six equivalent HgBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–Br bond lengths are 2.80 Å. Hg1+ is bonded to six equivalent Br1- atoms to form HgBr6 octahedra that share corners with six equivalent YBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Br bond lengths are 3.08 Å. Br1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Y3+, and one Hg1+ atom.

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Materials Data on Hg3C2(N2Cl)2 by Materials Project

Hg3C2(N2Cl)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to three N3- and three Cl1- atoms. There are a spread of Hg–N bond distances ranging from 2.18–3.10 Å. There are a spread of Hg–Cl bond distances ranging from 2.82–3.02 Å. In the second Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two N3- and two Cl1- atoms. There are one shorter (2.14 Å) and one longer (2.18 Å) Hg–N bond lengths. There are one shorter (2.72 Å) and one longer (2.99 Å) Hg–Cl bond lengths. In the third Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to two N3- and three Cl1- atoms. There are one shorter (2.08 Å) and one longer (2.12 Å) Hg–N bond lengths. There are a spread of Hg–Cl bond distances ranging from 2.94–3.32 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.21 Å) and one longer (1.26 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.21 Å) and one longer (1.26 Å) C–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two Hg2+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two Hg2+ and one C4+ atom. In the third N3- site, N3- is bonded in a 2-coordinate geometry to one Hg2+ and one C4+ atom. In the fourth N3- site, N3- is bonded in a distorted trigonal planar geometry to two Hg2+ and one C4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Hg2+ atoms.

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Materials Data on Na2Hg3(S2O)2 by Materials Project

Na2Hg3(S2O)2 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Na1+ is bonded to four equivalent S1- and two equivalent O2- atoms to form distorted NaS4O2 octahedra that share edges with two equivalent ONa2S2 tetrahedra and faces with two equivalent NaS4O2 octahedra. There are two shorter (2.93 Å) and two longer (2.98 Å) Na–S bond lengths. There are one shorter (2.58 Å) and one longer (2.74 Å) Na–O bond lengths. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent S1- atoms. All Hg–S bond lengths are 2.82 Å. In the second Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to two equivalent S1- atoms. Both Hg–S bond lengths are 2.97 Å. S1- is bonded in a distorted single-bond geometry to two equivalent Na1+, two Hg2+, and one O2- atom. The S–O bond length is 1.76 Å. O2- is bonded to two equivalent Na1+ and two equivalent S1- atoms to form ONa2S2 tetrahedra that share corners with two equivalent ONa2S2 tetrahedra and edges with two equivalent NaS4O2 octahedra.

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Materials Data on SrHg2(ClO)2 by Materials Project

SrHg2(OCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to three O2- and five Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.78 Å. There are a spread of Sr–Cl bond distances ranging from 2.97–3.31 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to three O2- and three equivalent Cl1- atoms. There are two shorter (2.12 Å) and one longer (2.60 Å) Hg–O bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.12–3.34 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two O2- and four Cl1- atoms. There are one shorter (2.09 Å) and one longer (2.11 Å) Hg–O bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.02–3.22 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and two Hg2+ atoms to form distorted corner-sharing OSr2Hg2 tetrahedra. In the second O2- site, O2- is bonded to one Sr2+ and three Hg2+ atoms to form distorted OSrHg3 tetrahedra that share corners with five equivalent OSr2Hg2 tetrahedra and an edgeedge with one OSrHg3 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 7-coordinate geometry to two equivalent Sr2+ and five Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three equivalent Sr2+ and two equivalent Hg2+ atoms.

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Materials Data on K2ScHgF6 by Materials Project

K2ScHgF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent ScF6 octahedra, and faces with four equivalent HgF6 octahedra. All K–F bond lengths are 3.25 Å. Sc2+ is bonded to six equivalent F1- atoms to form ScF6 octahedra that share corners with six equivalent HgF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–F bond lengths are 2.03 Å. Hg2+ is bonded to six equivalent F1- atoms to form HgF6 octahedra that share corners with six equivalent ScF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–F bond lengths are 2.56 Å. F1- is bonded in a 2-coordinate geometry to four equivalent K1+, one Sc2+, and one Hg2+ atom.

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Materials Data on K2HgIrF6 by Materials Project

K2IrHgF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form distorted KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent IrF6 octahedra, and faces with four equivalent HgF6 octahedra. All K–F bond lengths are 3.42 Å. Ir3+ is bonded to six equivalent F1- atoms to form IrF6 octahedra that share corners with six equivalent HgF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ir–F bond lengths are 1.97 Å. Hg1+ is bonded to six equivalent F1- atoms to form HgF6 octahedra that share corners with six equivalent IrF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–F bond lengths are 2.82 Å. F1- is bonded in a 2-coordinate geometry to four equivalent K1+, one Ir3+, and one Hg1+ atom.

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Materials Data on HgS2(IN2)2 by Materials Project

HgI2N2(NS)2 crystallizes in the tetragonal P4_2/nmc space group. The structure is zero-dimensional and consists of two 1,3,5,7,2,4,6,8-tetrathiatetrazocane molecules; eight ammonia molecules; and four mercury diiodide molecules.

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Materials Data on Rb2HgRhF6 by Materials Project

Rb2RhHgF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent F1- atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, faces with four equivalent RhF6 octahedra, and faces with four equivalent HgF6 octahedra. All Rb–F bond lengths are 3.20 Å. Rh3+ is bonded to six equivalent F1- atoms to form RhF6 octahedra that share corners with six equivalent HgF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rh–F bond lengths are 2.05 Å. Hg1+ is bonded to six equivalent F1- atoms to form HgF6 octahedra that share corners with six equivalent RhF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–F bond lengths are 2.46 Å. F1- is bonded in a 2-coordinate geometry to four equivalent Rb1+, one Rh3+, and one Hg1+ atom.

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Materials Data on Cs2YHgI6 by Materials Project

Cs2YHgI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent YI6 octahedra, and faces with four equivalent HgI6 octahedra. All Cs–I bond lengths are 4.44 Å. Y3+ is bonded to six equivalent I1- atoms to form YI6 octahedra that share corners with six equivalent HgI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–I bond lengths are 3.03 Å. Hg1+ is bonded to six equivalent I1- atoms to form HgI6 octahedra that share corners with six equivalent YI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–I bond lengths are 3.24 Å. I1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Y3+, and one Hg1+ atom.

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Materials Data on Hg19(As5Br9)2 by Materials Project

Hg19(As5Br9)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two equivalent As2- and four Br1- atoms to form HgAs2Br4 octahedra that share corners with two equivalent HgAs2Br5 pentagonal bipyramids, corners with two equivalent AsHg3As tetrahedra, and edges with two equivalent HgAs2Br4 octahedra. Both Hg–As bond lengths are 2.63 Å. There are two shorter (3.18 Å) and two longer (3.23 Å) Hg–Br bond lengths. In the second Hg2+ site, Hg2+ is bonded to two As2- and four Br1- atoms to form HgAs2Br4 octahedra that share a cornercorner with one HgAs2Br5 pentagonal bipyramid, corners with two AsHg3As tetrahedra, an edgeedge with one HgAs2Br4 octahedra, and an edgeedge with one HgAs2Br5 pentagonal bipyramid. Both Hg–As bond lengths are 2.60 Å. There are a spread of Hg–Br bond distances ranging from 3.24–3.56 Å. In the third Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to one As2- and three Br1- atoms. The Hg–As bond length is 2.56 Å. There are a spread of Hg–Br bond distances ranging from 2.60–3.00 Å. In the fourth Hg2+ site, Hg2+ is bonded to two As2- and five Br1- atoms to form HgAs2Br5 pentagonal bipyramids that share corners with two HgAs2Br4 octahedra, a cornercorner with one AsHg3As tetrahedra, and an edgeedge with one HgAs2Br4 octahedra. The corner-sharing octahedra tilt angles range from 34–89°. There are one shorter (2.59 Å) and one longer (2.61 Å) Hg–As bond lengths. There are a spread of Hg–Br bond distances ranging from 3.24–3.45 Å. In the fifth Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to one As2- and five Br1- atoms. The Hg–As bond length is 2.57 Å. There are a spread of Hg–Br bond distances ranging from 2.63–3.50 Å. In the sixth Hg2+ site, Hg2+ is bonded in a 7-coordinate geometry to two As2- and five Br1- atoms. Both Hg–As bond lengths are 2.60 Å. There are a spread of Hg–Br bond distances ranging from 3.21–3.69 Å. In the seventh Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to one As2- and four Br1- atoms. The Hg–As bond length is 2.56 Å. There are a spread of Hg–Br bond distances ranging from 2.57–3.58 Å. In the eighth Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two As2- and two Br1- atoms. There are one shorter (2.57 Å) and one longer (2.61 Å) Hg–As bond lengths. There are one shorter (3.41 Å) and one longer (3.63 Å) Hg–Br bond lengths. In the ninth Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to one As2- and three Br1- atoms. The Hg–As bond length is 2.58 Å. There are a spread of Hg–Br bond distances ranging from 2.69–2.89 Å. In the tenth Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to one As2- and five Br1- atoms. The Hg–As bond length is 2.54 Å. There are a spread of Hg–Br bond distances ranging from 2.56–3.64 Å. There are five inequivalent As2- sites. In the first As2- site, As2- is bonded to three Hg2+ and one As2- atom to form AsHg3As tetrahedra that share a cornercorner with one HgAs2Br4 octahedra, a cornercorner with one HgAs2Br5 pentagonal bipyramid, and corners with two AsHg3As tetrahedra. The corner-sharing octahedral tilt angles are 72°. The As–As bond length is 2.47 Å. In the second As2- site, As2- is bonded to three Hg2+ and one As2- atom to form corner-sharing AsHg3As tetrahedra. The As–As bond length is 2.46 Å. In the third As2- site, As2- is bonded to three Hg2+ and one As2- atom to form corner-sharing AsHg3As tetrahedra. The As–As bond length is 2.49 Å. In the fourth As2- site, As2- is bonded to three Hg2+ and one As2- atom to form AsHg3As tetrahedra that share corners with two HgAs2Br4 octahedra and a cornercorner with one AsHg3As tetrahedra. The corner-sharing octahedra tilt angles range from 70–71°. In the fifth As2- site, As2- is bonded in a 3-coordinate geometry to two Hg2+ and one As2- atom. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to four Hg2+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four Hg2+ atoms. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to five Hg2+ atoms. In the fourth Br1- site, Br1- is bonded in a 5-coordinate geometry to five Hg2+ atoms. In the fifth Br1- site, Br1- is bonded in a 5-coordinate geometry to five Hg2+ atoms. In the sixth Br1- site, Br1- is bonded in a 4-coordinate geometry to four Hg2+ atoms. In the seventh Br1- site, Br1- is bonded in a 1-coordinate geometry to four Hg2+ atoms. In the eighth Br1- site, Br1- is bonded in a distorted single-bond geometry to four Hg2+ atoms. In the ninth Br1- site, Br1- is bonded in a distorted single-bond geometry to three Hg2+ atoms.

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Materials Data on Hg2Pb(SBr)2 by Materials Project

Hg2Pb(SBr)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two S2- atoms. There are one shorter (2.37 Å) and one longer (2.38 Å) Hg–S bond lengths. In the second Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to two S2- and two equivalent Br1- atoms. There are one shorter (2.36 Å) and one longer (2.38 Å) Hg–S bond lengths. There are one shorter (3.55 Å) and one longer (3.62 Å) Hg–Br bond lengths. Pb2+ is bonded to one S2- and three Br1- atoms to form distorted edge-sharing PbSBr3 trigonal pyramids. The Pb–S bond length is 3.06 Å. There are a spread of Pb–Br bond distances ranging from 2.75–3.01 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two Hg2+ and one Br1- atom. The S–Br bond length is 3.96 Å. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two Hg2+, one Pb2+, and one Br1- atom. The S–Br bond length is 4.05 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Pb2+ and two S2- atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to two equivalent Hg2+ and one Pb2+ atom.

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Materials Data on Cs2YHgF6 by Materials Project

Cs2YHgF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent YF6 octahedra, and faces with four equivalent HgF6 octahedra. All Cs–F bond lengths are 3.42 Å. Y3+ is bonded to six equivalent F1- atoms to form YF6 octahedra that share corners with six equivalent HgF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–F bond lengths are 2.19 Å. Hg1+ is bonded to six equivalent F1- atoms to form HgF6 octahedra that share corners with six equivalent YF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–F bond lengths are 2.64 Å. F1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Y3+, and one Hg1+ atom.

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