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DOE OSTI2020

Materials Data on In2Hg8As5Br7 by Materials Project

(Hg2As)4In2AsBr6Br is beta Tridymite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of two hydrobromic acid molecules, two In2AsBr6 clusters, and one Hg2As framework. In each In2AsBr6 cluster, In3+ is bonded to one As3- and three Br1- atoms to form corner-sharing InAsBr3 tetrahedra. The In–As bond length is 2.64 Å. All In–Br bond lengths are 2.58 Å. As3- is bonded in a linear geometry to two equivalent In3+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one In3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one In3+ atom. In the Hg2As framework, there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a linear geometry to two As3- atoms. There are one shorter (2.55 Å) and one longer (2.56 Å) Hg–As bond lengths. In the second Hg2+ site, Hg2+ is bonded in a linear geometry to two equivalent As3- atoms. Both Hg–As bond lengths are 2.54 Å. In the third Hg2+ site, Hg2+ is bonded in a linear geometry to two equivalent As3- atoms. Both Hg–As bond lengths are 2.53 Å. In the fourth Hg2+ site, Hg2+ is bonded in a linear geometry to two equivalent As3- atoms. Both Hg–As bond lengths are 2.53 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to four Hg2+ atoms to form corner-sharing AsHg4 tetrahedra. In the second As3- site, As3- is bonded to four Hg2+ atoms to form corner-sharing AsHg4 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on HgPt3 by Materials Project

Pt3Hg crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Pt+0.67- sites. In the first Pt+0.67- site, Pt+0.67- is bonded to ten Pt+0.67- and two equivalent Hg2+ atoms to form PtHg2Pt10 cuboctahedra that share corners with twelve equivalent PtHg2Pt10 cuboctahedra, edges with four equivalent HgHg2Pt10 cuboctahedra, edges with twenty PtHg2Pt10 cuboctahedra, faces with eight equivalent HgHg2Pt10 cuboctahedra, and faces with ten PtHg2Pt10 cuboctahedra. There are eight shorter (2.86 Å) and two longer (2.91 Å) Pt–Pt bond lengths. Both Pt–Hg bond lengths are 2.91 Å. In the second Pt+0.67- site, Pt+0.67- is bonded to eight Pt+0.67- and four equivalent Hg2+ atoms to form distorted PtHg4Pt8 cuboctahedra that share corners with twelve equivalent PtHg4Pt8 cuboctahedra, edges with eight equivalent HgHg2Pt10 cuboctahedra, edges with sixteen PtHg2Pt10 cuboctahedra, faces with four equivalent HgHg2Pt10 cuboctahedra, and faces with fourteen PtHg2Pt10 cuboctahedra. All Pt–Pt bond lengths are 2.91 Å. All Pt–Hg bond lengths are 2.86 Å. Hg2+ is bonded to ten Pt+0.67- and two equivalent Hg2+ atoms to form distorted HgHg2Pt10 cuboctahedra that share corners with twelve equivalent HgHg2Pt10 cuboctahedra, edges with four equivalent HgHg2Pt10 cuboctahedra, edges with twenty PtHg2Pt10 cuboctahedra, faces with two equivalent HgHg2Pt10 cuboctahedra, and faces with sixteen PtHg2Pt10 cuboctahedra. Both Hg–Hg bond lengths are 2.91 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Ga3Hg by Materials Project

HgGa3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Hg is bonded to twelve Ga atoms to form HgGa12 cuboctahedra that share corners with four equivalent HgGa12 cuboctahedra, edges with eight equivalent HgGa12 cuboctahedra, edges with sixteen equivalent GaGa8Hg4 cuboctahedra, faces with four equivalent HgGa12 cuboctahedra, and faces with eight equivalent GaGa8Hg4 cuboctahedra. There are four shorter (3.00 Å) and eight longer (3.15 Å) Hg–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Hg and eight Ga atoms to form distorted GaGa8Hg4 cuboctahedra that share corners with twelve equivalent GaGa8Hg4 cuboctahedra, edges with eight equivalent HgGa12 cuboctahedra, edges with eight equivalent GaGa8Hg4 cuboctahedra, faces with four equivalent HgGa12 cuboctahedra, and faces with ten equivalent GaGa8Hg4 cuboctahedra. There are four shorter (3.00 Å) and four longer (3.15 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a square co-planar geometry to four equivalent Hg and eight equivalent Ga atoms.

36 MATERIALS SCIENCE↗
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Materials Data on CsGa5(HgSe3)4 by Materials Project

CsGa5(HgSe3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve Se2- atoms to form CsSe12 cuboctahedra that share corners with six HgSe4 tetrahedra, corners with six GaSe4 tetrahedra, edges with five HgSe4 tetrahedra, and edges with seven GaSe4 tetrahedra. There are a spread of Cs–Se bond distances ranging from 3.80–4.19 Å. There are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four Se2- atoms to form HgSe4 tetrahedra that share corners with two equivalent CsSe12 cuboctahedra, corners with three HgSe4 tetrahedra, corners with five GaSe4 tetrahedra, and an edgeedge with one CsSe12 cuboctahedra. There are a spread of Hg–Se bond distances ranging from 2.68–2.77 Å. In the second Hg2+ site, Hg2+ is bonded to four Se2- atoms to form HgSe4 tetrahedra that share corners with two equivalent CsSe12 cuboctahedra, corners with three HgSe4 tetrahedra, corners with five GaSe4 tetrahedra, and an edgeedge with one CsSe12 cuboctahedra. There are a spread of Hg–Se bond distances ranging from 2.70–2.72 Å. In the third Hg2+ site, Hg2+ is bonded to four Se2- atoms to form HgSe4 tetrahedra that share corners with two equivalent CsSe12 cuboctahedra, corners with three HgSe4 tetrahedra, corners with five GaSe4 tetrahedra, and an edgeedge with one CsSe12 cuboctahedra. There are a spread of Hg–Se bond distances ranging from 2.68–2.72 Å. In the fourth Hg2+ site, Hg2+ is bonded to four Se2- atoms to form HgSe4 tetrahedra that share corners with three HgSe4 tetrahedra, corners with five GaSe4 tetrahedra, and edges with two equivalent CsSe12 cuboctahedra. There are a spread of Hg–Se bond distances ranging from 2.65–2.80 Å. There are five inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two equivalent CsSe12 cuboctahedra, corners with four HgSe4 tetrahedra, corners with four GaSe4 tetrahedra, and an edgeedge with one CsSe12 cuboctahedra. There are a spread of Ga–Se bond distances ranging from 2.41–2.55 Å. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two equivalent CsSe12 cuboctahedra, corners with four HgSe4 tetrahedra, corners with four GaSe4 tetrahedra, and an edgeedge with one CsSe12 cuboctahedra. There are a spread of Ga–Se bond distances ranging from 2.40–2.51 Å. In the third Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two equivalent CsSe12 cuboctahedra, corners with four HgSe4 tetrahedra, corners with four GaSe4 tetrahedra, and an edgeedge with one CsSe12 cuboctahedra. There are a spread of Ga–Se bond distances ranging from 2.41–2.54 Å. In the fourth Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with four HgSe4 tetrahedra, corners with four GaSe4 tetrahedra, and edges with two equivalent CsSe12 cuboctahedra. There are a spread of Ga–Se bond distances ranging from 2.39–2.56 Å. In the fifth Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with four HgSe4 tetrahedra, corners with four GaSe4 tetrahedra, and edges with two equivalent CsSe12 cuboctahedra. There are a spread of Ga–Se bond distances ranging from 2.43–2.55 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one Cs1+, one Hg2+, and two Ga3+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to one Cs1+, two Hg2+, and one Ga3+ atom. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to one Cs1+, two Hg2+, and one Ga3+ atom. In the fourth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Cs1+, one Hg2+, and two Ga3+ atoms. In the fifth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Cs1+ and three Ga3+ atoms. In the sixth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Cs1+ and three Ga3+ atoms. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to one Cs1+, two Hg2+, and one Ga3+ atom. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Cs1+, one Hg2+, and two Ga3+ atoms. In the ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Cs1+, one Hg2+, and two Ga3+ atoms. In the tenth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Cs1+, two Hg2+, and one Ga3+ atom. In the eleventh Se2- site, Se2- is bonded in a 3-coordinate geometry to one Cs1+, two Hg2+, and one Ga3+ atom. In the twelfth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Cs1+, two Hg2+, and one Ga3+ atom.

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Materials Data on Hg2TeSe by Materials Project

Hg2TeSe is Lavarevi\'{c}ite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to three equivalent Te2- and one Se2- atom to form corner-sharing HgTe3Se tetrahedra. All Hg–Te bond lengths are 2.84 Å. The Hg–Se bond length is 2.70 Å. In the second Hg2+ site, Hg2+ is bonded to one Te2- and three equivalent Se2- atoms to form corner-sharing HgTeSe3 tetrahedra. The Hg–Te bond length is 2.88 Å. All Hg–Se bond lengths are 2.77 Å. Te2- is bonded to four Hg2+ atoms to form TeHg4 tetrahedra that share corners with six equivalent TeHg4 tetrahedra and corners with six equivalent SeHg4 tetrahedra. Se2- is bonded to four Hg2+ atoms to form SeHg4 tetrahedra that share corners with six equivalent TeHg4 tetrahedra and corners with six equivalent SeHg4 tetrahedra.

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Materials Data on TlHg6S4Br5 by Materials Project

Hg6TlS4Br5 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two equivalent S2- and four Br1- atoms to form a mixture of distorted corner, edge, and face-sharing HgS2Br4 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. Both Hg–S bond lengths are 2.45 Å. There are a spread of Hg–Br bond distances ranging from 3.12–3.55 Å. In the second Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to two equivalent S2- and three Br1- atoms. Both Hg–S bond lengths are 2.46 Å. There are a spread of Hg–Br bond distances ranging from 2.91–3.43 Å. Tl1+ is bonded in a body-centered cubic geometry to eight Br1- atoms. There are four shorter (3.54 Å) and four longer (3.68 Å) Tl–Br bond lengths. S2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a body-centered cubic geometry to eight equivalent Hg2+ atoms. In the second Br1- site, Br1- is bonded in a body-centered cubic geometry to eight equivalent Hg2+ atoms. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to three Hg2+ and two equivalent Tl1+ atoms. In the fourth Br1- site, Br1- is bonded in a 6-coordinate geometry to four Hg2+ and two equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on MgHg3(Cl4O3)2 by Materials Project

MgHg2(OCl)6HgCl2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one mercuric chloride molecule and one MgHg2(OCl)6 cluster. In the MgHg2(OCl)6 cluster, Mg is bonded in a distorted octahedral geometry to four O and two equivalent Cl atoms. There are two shorter (1.94 Å) and two longer (2.28 Å) Mg–O bond lengths. Both Mg–Cl bond lengths are 2.73 Å. Hg is bonded in a linear geometry to two Cl atoms. There are one shorter (2.30 Å) and one longer (2.35 Å) Hg–Cl bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one O atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.65 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one O atom. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to one Mg and one Hg atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Hg atom.

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Materials Data on HgNO5 by Materials Project

HgO2NO3 crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of eight nitric acid molecules and four HgO2 ribbons oriented in the (1, 0, 0) direction. In each HgO2 ribbon, Hg is bonded in a square co-planar geometry to four O atoms. All Hg–O bond lengths are 2.05 Å. There are two inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Hg atoms. In the second O site, O is bonded in a water-like geometry to two equivalent Hg atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ga3Hg by Materials Project

HgGa3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hg is bonded to twelve Ga atoms to form a mixture of face and corner-sharing HgGa12 cuboctahedra. There are six shorter (3.07 Å) and six longer (3.16 Å) Hg–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Hg and eight equivalent Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.96–3.18 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Hg and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.96–3.18 Å.

36 MATERIALS SCIENCE↗
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Materials Data on SnHg2(SBr)2 by Materials Project

Hg2Sn(SBr)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Hg2Sn(SBr)2 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a T-shaped geometry to two S2- and one Br1- atom. There are one shorter (2.37 Å) and one longer (2.40 Å) Hg–S bond lengths. The Hg–Br bond length is 3.24 Å. In the second Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to two equivalent S2- and one Br1- atom. There are one shorter (3.53 Å) and one longer (3.59 Å) Hg–S bond lengths. The Hg–Br bond length is 3.69 Å. Sn2+ is bonded in a tetrahedral geometry to two S2- and two Br1- atoms. There are one shorter (2.39 Å) and one longer (2.43 Å) Sn–S bond lengths. There are one shorter (2.52 Å) and one longer (2.54 Å) Sn–Br bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to one Hg2+ and one Sn2+ atom. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to three Hg2+ and one Sn2+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Hg2+ and one Sn2+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to one Hg2+ and one Sn2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on NaHgCl3O2 by Materials Project

NaHgO2Cl3 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four NaHgO2Cl3 ribbons oriented in the (1, 0, 0) direction. Na is bonded to three O and one Cl atom to form distorted corner-sharing NaClO3 tetrahedra. There are two shorter (2.32 Å) and one longer (2.36 Å) Na–O bond lengths. The Na–Cl bond length is 2.90 Å. Hg is bonded in a linear geometry to two Cl atoms. There are one shorter (2.35 Å) and one longer (2.37 Å) Hg–Cl bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two equivalent Na and one Cl atom. The O–Cl bond length is 1.64 Å. In the second O site, O is bonded in a single-bond geometry to one Na atom. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to one Na and one Hg atom. In the second Cl site, Cl is bonded in a single-bond geometry to one O atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Hg atom.

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Materials Data on CdHgSBr by Materials Project

HgCdSBr crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Hg1+ sites. In the first Hg1+ site, Hg1+ is bonded in a distorted linear geometry to two equivalent S2- and four Br1- atoms. Both Hg–S bond lengths are 2.41 Å. There are two shorter (3.52 Å) and two longer (3.74 Å) Hg–Br bond lengths. In the second Hg1+ site, Hg1+ is bonded in a 4-coordinate geometry to two equivalent S2- and four Br1- atoms. Both Hg–S bond lengths are 2.43 Å. There are two shorter (3.33 Å) and two longer (3.89 Å) Hg–Br bond lengths. Cd2+ is bonded to two equivalent S2- and four Br1- atoms to form a mixture of distorted edge and corner-sharing CdS2Br4 square pyramids. Both Cd–S bond lengths are 2.81 Å. There are a spread of Cd–Br bond distances ranging from 3.02–3.67 Å. S2- is bonded in a rectangular see-saw-like geometry to two Hg1+ and two equivalent Cd2+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to two equivalent Hg1+ and four equivalent Cd2+ atoms. In the second Br1- site, Br1- is bonded in a body-centered cubic geometry to four equivalent Hg1+ and four equivalent Cd2+ atoms. In the third Br1- site, Br1- is bonded to eight Hg1+ and four equivalent Cd2+ atoms to form distorted face-sharing BrCd4Hg8 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on HgNO4 by Materials Project

HgNO4 is beta Sn-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two HgNO4 clusters. Hg is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Hg–O bond distances ranging from 2.01–2.46 Å. N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.36 Å. There are four inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Hg atoms. In the second O site, O is bonded in a single-bond geometry to one N atom. In the third O site, O is bonded in a single-bond geometry to one N atom. In the fourth O site, O is bonded in a water-like geometry to one Hg and one N atom.

36 MATERIALS SCIENCE↗
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Materials Data on Hg2TeS by Materials Project

Hg2TeS is Clathrate-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to three equivalent Te2- and one S2- atom to form corner-sharing HgTe3S tetrahedra. All Hg–Te bond lengths are 2.83 Å. The Hg–S bond length is 2.58 Å. In the second Hg2+ site, Hg2+ is bonded to one Te2- and three equivalent S2- atoms to form corner-sharing HgTeS3 tetrahedra. The Hg–Te bond length is 2.87 Å. All Hg–S bond lengths are 2.70 Å. Te2- is bonded to four Hg2+ atoms to form TeHg4 tetrahedra that share corners with six equivalent TeHg4 tetrahedra and corners with six equivalent SHg4 tetrahedra. S2- is bonded to four Hg2+ atoms to form SHg4 tetrahedra that share corners with six equivalent TeHg4 tetrahedra and corners with six equivalent SHg4 tetrahedra.

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Materials Data on Hg3Bi2(TeCl4)2 by Materials Project

Hg3Bi2(TeCl4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two equivalent Te2- and four Cl1- atoms to form edge-sharing HgTe2Cl4 octahedra. Both Hg–Te bond lengths are 2.71 Å. There are two shorter (3.18 Å) and two longer (3.36 Å) Hg–Cl bond lengths. In the second Hg2+ site, Hg2+ is bonded to two equivalent Te2- and four Cl1- atoms to form distorted edge-sharing HgTe2Cl4 octahedra. Both Hg–Te bond lengths are 2.71 Å. There are a spread of Hg–Cl bond distances ranging from 3.28–3.47 Å. Bi3+ is bonded in a 5-coordinate geometry to seven Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.56–3.45 Å. Te2- is bonded in a 5-coordinate geometry to three Hg2+ and two equivalent Cl1- atoms. There are one shorter (3.64 Å) and one longer (3.66 Å) Te–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Hg2+ and two equivalent Bi3+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Hg2+ and one Bi3+ atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Bi3+ and two equivalent Te2- atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Hg2+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Hg2Te4Xe3(O2F13)2 by Materials Project

(XeF2)3(HgTe2(OF5)2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four HgTe2(OF5)2 clusters and six XeF2 clusters. In each HgTe2(OF5)2 cluster, Hg is bonded in a linear geometry to two O atoms. There are one shorter (2.06 Å) and one longer (2.07 Å) Hg–O bond lengths. There are two inequivalent Te sites. In the first Te site, Te is bonded in an octahedral geometry to one O and five F atoms. The Te–O bond length is 1.87 Å. There is two shorter (1.88 Å) and three longer (1.89 Å) Te–F bond length. In the second Te site, Te is bonded in an octahedral geometry to one O and five F atoms. The Te–O bond length is 1.88 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Hg and one Te atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Hg and one Te atom. There are ten inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Te atom. In the second F site, F is bonded in a single-bond geometry to one Te atom. In the third F site, F is bonded in a single-bond geometry to one Te atom. In the fourth F site, F is bonded in a single-bond geometry to one Te atom. In the fifth F site, F is bonded in a single-bond geometry to one Te atom. In the sixth F site, F is bonded in a single-bond geometry to one Te atom. In the seventh F site, F is bonded in a single-bond geometry to one Te atom. In the eighth F site, F is bonded in a single-bond geometry to one Te atom. In the ninth F site, F is bonded in a single-bond geometry to one Te atom. In the tenth F site, F is bonded in a single-bond geometry to one Te atom. In each XeF2 cluster, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.08 Å) and one longer (2.09 Å) Xe–F bond lengths. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom.

36 MATERIALS SCIENCE↗
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Materials Data on Hg2Te4Kr3(O2F13)2 by Materials Project

(KrF2)3(HgTe2(OF5)2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four HgTe2(OF5)2 clusters and six KrF2 clusters. In each HgTe2(OF5)2 cluster, Hg is bonded in a linear geometry to two O atoms. There are one shorter (2.06 Å) and one longer (2.08 Å) Hg–O bond lengths. There are two inequivalent Te sites. In the first Te site, Te is bonded in an octahedral geometry to one O and five F atoms. The Te–O bond length is 1.89 Å. There is three shorter (1.88 Å) and two longer (1.89 Å) Te–F bond length. In the second Te site, Te is bonded in an octahedral geometry to one O and five F atoms. The Te–O bond length is 1.88 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Hg and one Te atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Hg and one Te atom. There are ten inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Te atom. In the second F site, F is bonded in a single-bond geometry to one Te atom. In the third F site, F is bonded in a single-bond geometry to one Te atom. In the fourth F site, F is bonded in a single-bond geometry to one Te atom. In the fifth F site, F is bonded in a single-bond geometry to one Te atom. In the sixth F site, F is bonded in a single-bond geometry to one Te atom. In the seventh F site, F is bonded in a single-bond geometry to one Te atom. In the eighth F site, F is bonded in a single-bond geometry to one Te atom. In the ninth F site, F is bonded in a single-bond geometry to one Te atom. In the tenth F site, F is bonded in a single-bond geometry to one Te atom. In each KrF2 cluster, Kr is bonded in a linear geometry to two equivalent F atoms. Both Kr–F bond lengths are 1.94 Å. F is bonded in a single-bond geometry to one Kr atom.

36 MATERIALS SCIENCE↗
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Materials Data on ZrHg3(SBr3)2 by Materials Project

ZrHg3(SBr3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zr4+ is bonded to six Br1- atoms to form ZrBr6 octahedra that share corners with four equivalent HgS2Br4 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Zr–Br bond distances ranging from 2.63–2.67 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two equivalent S2- and four Br1- atoms. Both Hg–S bond lengths are 2.44 Å. There are a spread of Hg–Br bond distances ranging from 3.20–3.53 Å. In the second Hg2+ site, Hg2+ is bonded to two equivalent S2- and four Br1- atoms to form HgS2Br4 octahedra that share corners with four equivalent ZrBr6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. Both Hg–S bond lengths are 2.50 Å. There are two shorter (3.10 Å) and two longer (3.18 Å) Hg–Br bond lengths. S2- is bonded in a trigonal non-coplanar geometry to three Hg2+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Zr4+ and two equivalent Hg2+ atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to one Zr4+ and two Hg2+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to one Zr4+ and two Hg2+ atoms.

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