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DOE OSTI2020

Materials Data on CdHg2SeO6 by Materials Project

Hg2CdSeO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.05–2.93 Å. In the second 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 2.06–2.99 Å. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with three equivalent SeO4 tetrahedra and an edgeedge with one CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.29–2.49 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Hg2+, one Cd2+, and one Se6+ atom. In the second O2- site, O2- is bonded to two Hg2+ and two equivalent Cd2+ atoms to form edge-sharing OCd2Hg2 tetrahedra. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hg2+, one Cd2+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Hg2+, one Cd2+, and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Hg2+ and one Cd2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3(SBr)2 by Materials Project

Hg3(SBr)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two S2- and three Br1- atoms to form distorted HgS2Br3 trigonal bipyramids that share corners with three HgS2Br4 octahedra, a cornercorner with one HgS2Br3 trigonal bipyramid, edges with three HgS2Br4 octahedra, and an edgeedge with one HgS2Br3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 58–65°. There are one shorter (2.48 Å) and one longer (2.49 Å) Hg–S bond lengths. There are one shorter (2.83 Å) and two longer (3.30 Å) Hg–Br bond lengths. In the second Hg2+ site, Hg2+ is bonded to two equivalent S2- and four Br1- atoms to form distorted HgS2Br4 octahedra that share corners with four equivalent HgS2Br4 octahedra, corners with two equivalent HgS2Br3 trigonal bipyramids, edges with four HgS2Br4 octahedra, edges with two equivalent HgS2Br3 trigonal bipyramids, and faces with two equivalent HgS2Br4 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. Both Hg–S bond lengths are 2.43 Å. There are two shorter (3.26 Å) and two longer (3.44 Å) Hg–Br bond lengths. In the third Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to two equivalent S2- and three Br1- atoms. Both Hg–S bond lengths are 2.43 Å. There are a spread of Hg–Br bond distances ranging from 3.08–3.51 Å. In the fourth Hg2+ site, Hg2+ is bonded to two equivalent S2- and four Br1- atoms to form distorted HgS2Br4 octahedra that share corners with four equivalent HgS2Br4 octahedra, corners with two equivalent HgS2Br3 trigonal bipyramids, edges with two equivalent HgS2Br4 octahedra, edges with two equivalent HgS2Br3 trigonal bipyramids, and faces with two equivalent HgS2Br4 octahedra. The corner-sharing octahedra tilt angles range from 61–66°. Both Hg–S bond lengths are 2.45 Å. There are a spread of Hg–Br bond distances ranging from 3.13–3.54 Å. In the fifth Hg2+ site, Hg2+ is bonded to two equivalent S2- and four Br1- atoms to form HgS2Br4 octahedra that share corners with eight HgS2Br4 octahedra, corners with two equivalent HgS2Br3 trigonal bipyramids, edges with four HgS2Br4 octahedra, and edges with two equivalent HgS2Br3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–66°. Both Hg–S bond lengths are 2.44 Å. There are two shorter (3.32 Å) and two longer (3.36 Å) Hg–Br bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. In the second S2- site, 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 3-coordinate geometry to three Hg2+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to six 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 7-coordinate geometry to seven Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3AsO4 by Materials Project

Hg3AsO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (2.20 Å) and one longer (2.76 Å) Hg–O bond lengths. In the second Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.23–2.68 Å. In the third Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.29–2.56 Å. In the fourth Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (2.19 Å) and one longer (2.69 Å) Hg–O bond lengths. In the fifth Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.33–2.76 Å. In the sixth Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.25–2.80 Å. There are two inequivalent As2+ sites. In the first As2+ site, As2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.72–1.75 Å. In the second As2+ site, As2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.72–1.75 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Hg2+ and one As2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Hg2+ and one As2+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Hg2+ and one As2+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Hg2+ and one As2+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Hg2+ and one As2+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Hg2+ and one As2+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Hg2+ and one As2+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Hg2+ and one As2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3SeO6 by Materials Project

Hg3SeO6 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Hg–O bond distances ranging from 2.12–3.07 Å. In the second Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.18–2.84 Å. In the third Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Hg–O bond distances ranging from 2.18–3.02 Å. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Hg2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Hg2+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Hg2+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Hg2+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Hg2+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg2CNCl5 by Materials Project

Hg2Cl5CN crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of four hydrogen cyanide molecules and one Hg2Cl5 framework. In the Hg2Cl5 framework, there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to five Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.33–3.35 Å. In the second Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to five Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.33–3.36 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom. In the third Cl1- site, Cl1- is bonded in a distorted square co-planar geometry to four Hg2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Hg2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd2Hg2H(SO5)2 by Materials Project

Hg2Cd2H(SO5)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Hg+1.50+ sites. In the first Hg+1.50+ site, Hg+1.50+ is bonded to six O2- atoms to form distorted HgO6 octahedra that share corners with two equivalent CdHO5 square pyramids, corners with four equivalent SO4 tetrahedra, and edges with two equivalent CdHO5 square pyramids. There are a spread of Hg–O bond distances ranging from 2.10–2.74 Å. In the second Hg+1.50+ site, Hg+1.50+ is bonded in a distorted linear geometry to four O2- atoms. There are two shorter (2.06 Å) and two longer (2.80 Å) Hg–O bond lengths. Cd2+ is bonded to one H1+ and five O2- atoms to form distorted CdHO5 square pyramids that share a cornercorner with one HgO6 octahedra, a cornercorner with one CdHO5 square pyramid, corners with three equivalent SO4 tetrahedra, an edgeedge with one HgO6 octahedra, and an edgeedge with one CdHO5 square pyramid. The corner-sharing octahedral tilt angles are 67°. The Cd–H bond length is 2.48 Å. There are a spread of Cd–O bond distances ranging from 2.24–2.36 Å. H1+ is bonded in a distorted water-like geometry to two equivalent Cd2+ atoms. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent HgO6 octahedra and corners with three equivalent CdHO5 square pyramids. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Hg+1.50+, one Cd2+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Hg+1.50+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Hg+1.50+, one Cd2+, and one S6+ atom. In the fifth O2- site, O2- is bonded to two Hg+1.50+ and two equivalent Cd2+ atoms to form a mixture of edge and corner-sharing OCd2Hg2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlHg5Cl11 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3(SF)2 by Materials Project

Hg3(SF)2 crystallizes in the cubic I2_13 space group. The structure is three-dimensional. Hg2+ is bonded in a see-saw-like geometry to two equivalent S2- and two equivalent F1- atoms. Both Hg–S bond lengths are 2.43 Å. Both Hg–F bond lengths are 2.59 Å. S2- is bonded in a 4-coordinate geometry to three equivalent Hg2+ atoms. F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3(SeF)2 by Materials Project

Hg3(SeF)2 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 Se2- and two equivalent F1- atoms. Both Hg–Se bond lengths are 2.55 Å. Both Hg–F bond lengths are 2.62 Å. Se2- is bonded in a 4-coordinate geometry to three equivalent Hg2+ and one F1- atom. The Se–F bond length is 3.32 Å. F1- is bonded in a 3-coordinate geometry to three equivalent Hg2+ and one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Sequentially prepared Mo-V-Based SCR catalyst for simultaneous Hg 0 oxidation and NO reduction

Molybdenum (Mo)-vanadium (V)-based selective catalytic reduction (SCR) catalyst synthesized by the sequential impregnation of Mo and W followed by V was investigated for simultaneous elemental mercury (Hg 0 ) oxidation and nitrogen oxide (NO) reduction in an existing SCR unit with respect to different TiO 2 phases, calcination temperatures, flue gas constituents, gas velocities, and reaction temperatures. Anatase phase TiO 2 and the calcination temperatures of 400 and 500 degrees C resulted in similar to 69% Hg 0 oxidation at 10 ppmv HCl and 350 degrees C. The high calcination temperature of 700 degrees C resulted in TiO 2 phase transformation from anatase to rutile and agglomeration. The modified SCR catalyst prepared with the impregnation sequence of Mo and W followed by V using anatase TiO 2 and calcination temperature 500 degrees C showed similar to 99% Hg 0 oxidation and 87% NO reduction conversions at an NH 3 /NO molar ratio of 0.9 under 350 degrees C and 5,000 hr -1 space velocity in typical sub-bituminous and lignite coal simulated flue gases. Finally, the effects of these parameters and conditions were further investigated using various characterization techniques including BET, TEM, XRD, NH 3 TPD and XAFS.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on U2Hg5(AsO9)2 by Materials Project

U2Hg5(AsO9)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with three equivalent AsO4 tetrahedra and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of U–O bond distances ranging from 1.83–2.40 Å. There are three inequivalent Hg sites. In the first Hg site, Hg is bonded in a linear geometry to two equivalent O atoms. Both Hg–O bond lengths are 2.00 Å. In the second Hg site, Hg is bonded in a distorted linear geometry to two O atoms. There are one shorter (2.04 Å) and one longer (2.05 Å) Hg–O bond lengths. In the third Hg site, Hg is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Hg–O bond distances ranging from 2.10–2.66 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three equivalent UO7 pentagonal bipyramids. There are a spread of As–O bond distances ranging from 1.71–1.76 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one U and one As atom. In the third O site, O is bonded in a 1-coordinate geometry to one U, one Hg, and one As atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Hg and one As atom. In the fifth O site, O is bonded in a 2-coordinate geometry to two Hg atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two Hg atoms. In the seventh O site, O is bonded in a trigonal planar geometry to two equivalent U and one Hg atom. In the eighth O site, O is bonded in a single-bond geometry to one U atom. In the ninth O site, O is bonded in a single-bond geometry to one U atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Hg3Se4 by Materials Project

Rb2Hg3Se4 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.60–3.94 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a tetrahedral geometry to four equivalent Se2- atoms. All Hg–Se bond lengths are 2.75 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent Se2- atoms. There are two shorter (2.53 Å) and two longer (3.33 Å) Hg–Se bond lengths. Se2- is bonded in a 2-coordinate geometry to four equivalent Rb1+ and three Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgC4N6(ClO2)2 by Materials Project

HgC4N6(O2Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two HgC4N6(O2Cl)2 clusters. Hg2+ is bonded in a 2-coordinate geometry to two equivalent O2- and two equivalent Cl1- atoms. Both Hg–O bond lengths are 3.00 Å. Both Hg–Cl bond lengths are 2.30 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to one N+1.33- and one O2- atom. The C–N bond length is 1.23 Å. The C–O bond length is 1.18 Å. In the second C4+ site, C4+ is bonded in a linear geometry to one N+1.33- and one O2- atom. The C–N bond length is 1.23 Å. The C–O bond length is 1.18 Å. There are three inequivalent N+1.33- sites. In the first N+1.33- site, N+1.33- is bonded in a distorted single-bond geometry to one C4+ and one N+1.33- atom. The N–N bond length is 1.38 Å. In the second N+1.33- site, N+1.33- is bonded in a distorted water-like geometry to two N+1.33- atoms. The N–N bond length is 1.34 Å. In the third N+1.33- site, N+1.33- is bonded in a distorted single-bond geometry to one C4+ and one N+1.33- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Hg2+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. Cl1- is bonded in a single-bond geometry to one Hg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Hg3Se4 by Materials Project

Cs2Hg3Se4 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.75–4.05 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing HgSe4 tetrahedra. All Hg–Se bond lengths are 2.75 Å. In the second Hg2+ site, Hg2+ is bonded to four equivalent Se2- atoms to form a mixture of distorted edge and corner-sharing HgSe4 trigonal pyramids. There are two shorter (2.52 Å) and two longer (3.32 Å) Hg–Se bond lengths. Se2- is bonded in a 2-coordinate geometry to four equivalent Cs1+ and three Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgTe(H2O3)2 by Materials Project

HgTe(H2O3)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is two-dimensional and consists of two HgTe(H2O3)2 sheets oriented in the (0, 0, 1) direction. Hg2+ is bonded in a linear geometry to two O2- atoms. Both Hg–O bond lengths are 2.05 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Te6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.94–1.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Hg2+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Te6+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Hg2+, one H1+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg2Te2O7 by Materials Project

Hg2Te2O7 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. there are five inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.17–2.82 Å. In the second 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 2.20–2.68 Å. In the third Hg2+ site, Hg2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hg–O bond distances ranging from 2.33–2.91 Å. In the fourth Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.35–2.45 Å. In the fifth Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Hg–O bond lengths are 2.07 Å. There are four inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Te–O bond distances ranging from 1.93–2.01 Å. In the second Te5+ site, Te5+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–38°. There are a spread of Te–O bond distances ranging from 1.92–2.00 Å. In the third Te5+ site, Te5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–2.13 Å. In the fourth Te5+ site, Te5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.16 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Hg2+ and two Te5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Hg2+ and one Te5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Hg2+ and two Te5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Hg2+ and one Te5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Hg2+ and one Te5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Hg2+ and one Te5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one Te5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Hg2+ and two Te5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Hg2+ and one Te5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Te5+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Hg2+ and two Te5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Hg2+ and two equivalent Te5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Hg2+ and one Te5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Te5+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Hg2+ and one Te5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3ClO by Materials Project

Hg3OCl crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are nine inequivalent Hg1+ sites. In the first Hg1+ site, Hg1+ is bonded in a distorted single-bond geometry to one O2- and two Cl1- atoms. The Hg–O bond length is 2.20 Å. There are one shorter (2.95 Å) and one longer (3.32 Å) Hg–Cl bond lengths. In the second Hg1+ site, Hg1+ is bonded in a 1-coordinate geometry to two O2- and one Cl1- atom. There are one shorter (2.21 Å) and one longer (2.69 Å) Hg–O bond lengths. The Hg–Cl bond length is 3.62 Å. In the third Hg1+ site, Hg1+ is bonded in a distorted single-bond geometry to one O2- and two Cl1- atoms. The Hg–O bond length is 2.18 Å. There are one shorter (2.97 Å) and one longer (3.22 Å) Hg–Cl bond lengths. In the fourth Hg1+ site, Hg1+ is bonded in a 2-coordinate geometry to two O2- and one Cl1- atom. There are one shorter (2.34 Å) and one longer (2.41 Å) Hg–O bond lengths. The Hg–Cl bond length is 3.21 Å. In the fifth Hg1+ site, Hg1+ is bonded in a 2-coordinate geometry to two equivalent O2- and one Cl1- atom. There are one shorter (2.24 Å) and one longer (2.52 Å) Hg–O bond lengths. The Hg–Cl bond length is 2.99 Å. In the sixth Hg1+ site, Hg1+ is bonded in a distorted single-bond geometry to one O2- and three Cl1- atoms. The Hg–O bond length is 2.18 Å. There are a spread of Hg–Cl bond distances ranging from 3.05–3.49 Å. In the seventh Hg1+ site, Hg1+ is bonded in a distorted single-bond geometry to one O2- and one Cl1- atom. The Hg–O bond length is 2.18 Å. The Hg–Cl bond length is 2.91 Å. In the eighth Hg1+ site, Hg1+ is bonded in a 1-coordinate geometry to one O2- and two Cl1- atoms. The Hg–O bond length is 2.22 Å. There are one shorter (2.87 Å) and one longer (3.12 Å) Hg–Cl bond lengths. In the ninth Hg1+ site, Hg1+ is bonded in a 1-coordinate geometry to one O2- and one Cl1- atom. The Hg–O bond length is 2.15 Å. The Hg–Cl bond length is 2.90 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Hg1+ atoms to form edge-sharing OHg4 tetrahedra. In the second O2- site, O2- is bonded to four Hg1+ atoms to form edge-sharing OHg4 tetrahedra. In the third O2- site, O2- is bonded to four Hg1+ atoms to form distorted edge-sharing OHg4 tetrahedra. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Hg1+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to six Hg1+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Hg1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgTe2(OF5)2 by Materials Project

HgTe2(OF5)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two HgTe2(OF5)2 ribbons oriented in the (0, 0, 1) direction. Hg2+ is bonded in a 2-coordinate geometry to four equivalent O2- and two equivalent F1- atoms. There are two shorter (2.06 Å) and two longer (2.81 Å) Hg–O bond lengths. Both Hg–F bond lengths are 2.98 Å. Te6+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Te–O bond length is 1.90 Å. There are a spread of Te–F bond distances ranging from 1.87–1.90 Å. O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Hg2+ and one Te6+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Hg2+ and one Te6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom.

36 MATERIALS SCIENCE↗