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DOE OSTI2020

Materials Data on Hg4Se4O9 by Materials Project

(HgSeO3)3HgSe crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Hg2+ sites. In the first 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 2.25–2.85 Å. In the second Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to one Se+2.50+ and four O2- atoms. The Hg–Se bond length is 2.52 Å. There are a spread of Hg–O bond distances ranging from 2.15–2.91 Å. In the third 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 2.30–2.58 Å. In the fourth Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.20–2.81 Å. There are four inequivalent Se+2.50+ sites. In the first Se+2.50+ site, Se+2.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.77 Å. In the second Se+2.50+ site, Se+2.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.79 Å. In the third Se+2.50+ site, Se+2.50+ is bonded in a 2-coordinate geometry to one Hg2+ atom. In the fourth Se+2.50+ site, Se+2.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.74 Å) Se–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Hg2+ and one Se+2.50+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Hg2+ and one Se+2.50+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Hg2+ and one Se+2.50+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Hg2+ and one Se+2.50+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and one Se+2.50+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one Se+2.50+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Hg2+ and one Se+2.50+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Hg2+ and one Se+2.50+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Hg2+ and one Se+2.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg2C(NCl)2 by Materials Project

Hg2C(NCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to six Cl1- atoms to form distorted HgCl6 octahedra that share corners with four equivalent HgCl6 octahedra and edges with four equivalent HgN2Cl4 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Hg–Cl bond distances ranging from 2.38–3.17 Å. In the second Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to two N3- and one Cl1- atom. There are one shorter (2.09 Å) and one longer (2.13 Å) Hg–N bond lengths. The Hg–Cl bond length is 2.99 Å. In the third Hg2+ site, Hg2+ is bonded to two equivalent N3- and four equivalent Cl1- atoms to form distorted HgN2Cl4 octahedra that share corners with four equivalent HgN2Cl4 octahedra and edges with four equivalent HgCl6 octahedra. The corner-sharing octahedral tilt angles are 6°. Both Hg–N bond lengths are 2.12 Å. There are two shorter (3.01 Å) and two longer (3.22 Å) Hg–Cl bond lengths. 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 two 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 bent 120 degrees geometry to one Hg2+ and one C4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five Hg2+ atoms to form a mixture of distorted corner and edge-sharing ClHg5 trigonal bipyramids. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg4I7 by Materials Project

Hg4I7 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Hg+1.75+ is bonded to four I1- atoms to form corner-sharing HgI4 tetrahedra. There are a spread of Hg–I bond distances ranging from 2.87–3.14 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a tetrahedral geometry to four equivalent Hg+1.75+ atoms. In the second I1- site, I1- is bonded in a water-like geometry to two equivalent Hg+1.75+ atoms. In the third I1- site, I1- is bonded in a water-like geometry to two equivalent Hg+1.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnHg7(P2Br3)2 by Materials Project

Hg7Sn(P2Br3)2 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two P3- and three Br1- atoms to form distorted HgP2Br3 square pyramids that share corners with three equivalent HgP2Br4 octahedra, corners with two equivalent HgP2Br3 square pyramids, a cornercorner with one PHg3P tetrahedra, an edgeedge with one HgP2Br4 octahedra, and edges with two equivalent HgP2Br3 square pyramids. The corner-sharing octahedra tilt angles range from 44–58°. There are one shorter (2.48 Å) and one longer (2.51 Å) Hg–P bond lengths. There are a spread of Hg–Br bond distances ranging from 3.01–3.45 Å. In the second Hg2+ site, Hg2+ is bonded to two P3- and four Br1- atoms to form distorted HgP2Br4 octahedra that share corners with two equivalent HgP2Br4 octahedra, corners with three equivalent HgP2Br3 square pyramids, a cornercorner with one PHg3P tetrahedra, edges with four equivalent HgP2Br4 octahedra, and an edgeedge with one HgP2Br3 square pyramid. The corner-sharing octahedral tilt angles are 30°. There are one shorter (2.47 Å) and one longer (2.48 Å) Hg–P bond lengths. There are a spread of Hg–Br bond distances ranging from 3.14–3.48 Å. In the third Hg2+ site, Hg2+ is bonded in a linear geometry to two P3- atoms. Both Hg–P bond lengths are 2.42 Å. Sn4+ is bonded in a distorted T-shaped geometry to three equivalent Br1- atoms. All Sn–Br bond lengths are 2.76 Å. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded to four Hg2+ atoms to form corner-sharing PHg4 trigonal pyramids. In the second P3- site, P3- is bonded to four Hg2+ atoms to form PHg4 tetrahedra that share corners with three equivalent PHg3P tetrahedra and a cornercorner with one PHg4 trigonal pyramid. In the third P3- site, P3- is bonded to three equivalent Hg2+ and one P3- atom to form PHg3P tetrahedra that share corners with three equivalent HgP2Br4 octahedra and corners with three equivalent PHg4 trigonal pyramids. The corner-sharing octahedral tilt angles are 69°. The P–P bond length is 2.21 Å. In the fourth P3- site, P3- is bonded to three equivalent Hg2+ and one P3- atom to form PHg3P tetrahedra that share corners with three equivalent HgP2Br3 square pyramids and corners with three equivalent PHg4 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to three Hg2+ and one Sn4+ atom. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Hg2 by Materials Project

Na3Hg2 is Modderite-like structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to two equivalent Na and six equivalent Hg atoms. Both Na–Na bond lengths are 3.49 Å. There are four shorter (3.21 Å) and two longer (3.28 Å) Na–Hg bond lengths. In the second Na site, Na is bonded in a 6-coordinate geometry to two equivalent Na and six equivalent Hg atoms. Both Na–Na bond lengths are 3.32 Å. There are two shorter (3.15 Å) and four longer (3.24 Å) Na–Hg bond lengths. In the third Na site, Na is bonded to six Na atoms to form corner-sharing NaNa6 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. Both Na–Na bond lengths are 3.53 Å. Hg is bonded in a 6-coordinate geometry to six Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnHg7(As2I3)2 by Materials Project

Hg7Sn(As2I3)2 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two As3- and three I1- atoms to form distorted HgAs2I3 square pyramids that share corners with three equivalent HgAs2I4 octahedra, corners with two equivalent HgAs2I3 square pyramids, a cornercorner with one AsHg3As tetrahedra, an edgeedge with one HgAs2I4 octahedra, and edges with two equivalent HgAs2I3 square pyramids. The corner-sharing octahedra tilt angles range from 43–55°. There are one shorter (2.60 Å) and one longer (2.62 Å) Hg–As bond lengths. There are a spread of Hg–I bond distances ranging from 3.17–3.52 Å. In the second Hg2+ site, Hg2+ is bonded to two As3- and four I1- atoms to form distorted HgAs2I4 octahedra that share corners with two equivalent HgAs2I4 octahedra, corners with three equivalent HgAs2I3 square pyramids, a cornercorner with one AsHg3As tetrahedra, edges with four equivalent HgAs2I4 octahedra, and an edgeedge with one HgAs2I3 square pyramid. The corner-sharing octahedral tilt angles are 30°. There are one shorter (2.59 Å) and one longer (2.60 Å) Hg–As bond lengths. There are a spread of Hg–I bond distances ranging from 3.34–3.72 Å. In the third Hg2+ site, Hg2+ is bonded in a linear geometry to two As3- atoms. There are one shorter (2.54 Å) and one longer (2.55 Å) Hg–As bond lengths. Sn4+ is bonded in a 3-coordinate geometry to three equivalent I1- atoms. All Sn–I bond lengths are 2.98 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded to three equivalent Hg2+ and one As3- atom to form AsHg3As tetrahedra that share corners with three equivalent HgAs2I4 octahedra and corners with three equivalent AsHg4 tetrahedra. The corner-sharing octahedral tilt angles are 71°. The As–As bond length is 2.46 Å. In the second As3- site, As3- is bonded to four Hg2+ atoms to form corner-sharing AsHg4 tetrahedra. In the third As3- site, As3- is bonded to three equivalent Hg2+ and one As3- atom to form AsHg3As tetrahedra that share corners with three equivalent HgAs2I3 square pyramids and corners with three equivalent AsHg4 tetrahedra. In the fourth As3- site, As3- is bonded to four Hg2+ atoms to form corner-sharing AsHg4 tetrahedra. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Hg2+ atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to three Hg2+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgPRh by Materials Project

RhHgP is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Rh is bonded to four equivalent Hg atoms to form distorted RhHg4 tetrahedra that share corners with four equivalent PHg4 tetrahedra, corners with twelve equivalent RhHg4 tetrahedra, and edges with six equivalent PHg4 tetrahedra. All Rh–Hg bond lengths are 2.70 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Rh and four equivalent P atoms. All Hg–P bond lengths are 2.70 Å. P is bonded to four equivalent Hg atoms to form distorted PHg4 tetrahedra that share corners with four equivalent RhHg4 tetrahedra, corners with twelve equivalent PHg4 tetrahedra, and edges with six equivalent RhHg4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSi2Hg by Materials Project

KHgSi2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. K is bonded in a distorted body-centered cubic geometry to four equivalent Hg and ten Si atoms. All K–Hg bond lengths are 3.13 Å. There are four shorter (3.13 Å) and six longer (3.61 Å) K–Si bond lengths. Hg is bonded to four equivalent K and four equivalent Si atoms to form distorted HgK4Si4 tetrahedra that share corners with four equivalent SiK4 tetrahedra, edges with six equivalent SiK4 tetrahedra, and edges with twelve equivalent HgK4Si4 tetrahedra. All Hg–Si bond lengths are 3.13 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four equivalent K atoms to form SiK4 tetrahedra that share corners with four equivalent HgK4Si4 tetrahedra, corners with twelve equivalent SiK4 tetrahedra, and edges with six equivalent HgK4Si4 tetrahedra. In the second Si site, Si is bonded in a 10-coordinate geometry to six equivalent K and four equivalent Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnHg2C6(SN)6 by Materials Project

MnHg2C6(NS)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a distorted trigonal bipyramidal geometry to five N3- atoms. There are a spread of Mn–N bond distances ranging from 2.04–2.17 Å. In the second Mn2+ site, Mn2+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of Mn–N bond distances ranging from 1.93–1.96 Å. There are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two equivalent N3- and three S2- atoms to form distorted HgS3N2 square pyramids that share a cornercorner with one HgS4 trigonal pyramid and an edgeedge with one HgS3N2 square pyramid. There are one shorter (2.55 Å) and one longer (2.98 Å) Hg–N bond lengths. There are a spread of Hg–S bond distances ranging from 2.48–3.00 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted tetrahedral geometry to four S2- atoms. There are a spread of Hg–S bond distances ranging from 2.50–2.78 Å. In the third Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Hg–S bond distances ranging from 2.48–3.36 Å. In the fourth Hg2+ site, Hg2+ is bonded to four S2- atoms to form distorted corner-sharing HgS4 trigonal pyramids. There are a spread of Hg–S bond distances ranging from 2.57–2.81 Å. There are twelve inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.17 Å. The C–S bond length is 1.65 Å. In the third C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.65 Å. In the fourth C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.65 Å. In the fifth C4+ site, C4+ is bonded in a linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. In the sixth C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.62 Å. In the seventh C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.65 Å. In the eighth C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.65 Å. In the ninth C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.65 Å. In the tenth C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.65 Å. In the eleventh C4+ site, C4+ is bonded in a distorted single-bond geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. In the twelfth C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.65 Å. There are twelve inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Mn2+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted linear geometry to one Mn2+ and one C4+ atom. In the third N3- site, N3- is bonded in a linear geometry to one Mn2+ and one C4+ atom. In the fourth N3- site, N3- is bonded in a linear geometry to one Mn2+ and one C4+ atom. In the fifth N3- site, N3- is bonded in a bent 150 degrees geometry to one Mn2+ and one C4+ atom. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent Hg2+ and one C4+ atom. In the seventh N3- site, N3- is bonded in a linear geometry to one Mn2+ and one C4+ atom. In the eighth N3- site, N3- is bonded in a linear geometry to one Mn2+ and one C4+ atom. In the ninth N3- site, N3- is bonded in a linear geometry to one Mn2+ and one C4+ atom. In the tenth N3- site, N3- is bonded in a bent 150 degrees geometry to one Mn2+ and one C4+ atom. In the eleventh N3- site, N3- is bonded in a linear geometry to one Mn2+ and one C4+ atom. In the twelfth N3- site, N3- is bonded in a linear geometry to one Mn2+ and one C4+ atom. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Hg2+ and one C4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two Hg2+ and one C4+ atom. In the third S2- site, S2- is bonded in an L-shaped geometry to one Hg2+ and one C4+ atom. In the fourth S2- site, S2- is bonded in a water-like geometry to one Hg2+ and one C4+ atom. In the fifth S2- site, S2- is bonded in a water-like geometry to one Hg2+ and one C4+ atom. In the sixth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one C4+ atom. In the seventh S2- site, S2- is bonded in a water-like geometry to one Hg2+ and one C4+ atom. In the eighth S2- site, S2- is bonded in an L-shaped geometry to one Hg2+ and one C4+ atom. In the ninth S2- site, S2- is bonded in a distorted water-like geometry to one Hg2+ and one C4+ atom. In the tenth S2- site, S2- is bonded in a 2-coordinate geometry to two Hg2+ and one C4+ atom. In the eleventh S2- site, S2- is bonded in an L-shaped geometry to one Hg2+ and one C4+ atom. In the twelfth S2- site, S2- is bonded in a water-like geometry to one Hg2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re2(HgO2)5 by Materials Project

Re2(HgO2)5 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Re2(HgO2)5 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Re5+ sites. In the first Re5+ site, Re5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.75–1.77 Å. In the second Re5+ site, Re5+ is bonded in a tetrahedral geometry to four O2- atoms. All Re–O bond lengths are 1.76 Å. There are five inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Hg–O bond distances ranging from 2.27–2.93 Å. In the second Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to one O2- atom. The Hg–O bond length is 2.16 Å. In the third Hg2+ site, Hg2+ is bonded in a distorted single-bond geometry to one O2- atom. The Hg–O bond length is 2.19 Å. In the fourth Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two O2- atoms. Both Hg–O bond lengths are 2.07 Å. In the fifth 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 2.32–2.65 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Re5+ and one Hg2+ atom. In the fourth O2- site, O2- is bonded to four Hg2+ atoms to form a mixture of corner and edge-sharing OHg4 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Re5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Re5+ and one Hg2+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Re5+ and one Hg2+ atom. In the eighth O2- site, O2- is bonded to four Hg2+ atoms to form a mixture of distorted corner and edge-sharing OHg4 tetrahedra. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Re5+ and one Hg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaPrHg2 by Materials Project

PrLaHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pr is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Pr–Hg bond lengths are 3.37 Å. La is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All La–Hg bond lengths are 3.37 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Pr and four equivalent La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmLuHg2 by Materials Project

LuSmHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Lu–Hg bond lengths are 3.23 Å. Sm is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Sm–Hg bond lengths are 3.23 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Sm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCaHg2 by Materials Project

SrCaHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Sr–Hg bond lengths are 3.40 Å. Ca is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Ca–Hg bond lengths are 3.40 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Sr and four equivalent Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Hg by Materials Project

Mg3Hg is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to four equivalent Hg atoms. There are one shorter (2.84 Å) and three longer (3.19 Å) Mg–Hg bond lengths. In the second Mg site, Mg is bonded in a trigonal planar geometry to three equivalent Hg atoms. All Mg–Hg bond lengths are 2.83 Å. Hg is bonded in a 5-coordinate geometry to eleven Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiLaHg2 by Materials Project

LiLaHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Li–Hg bond lengths are 3.21 Å. La is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All La–Hg bond lengths are 3.21 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiNdHg2 by Materials Project

LiNdHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Li–Hg bond lengths are 3.16 Å. Nd is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Nd–Hg bond lengths are 3.16 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Nd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiHoHg2 by Materials Project

LiHoHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Li–Hg bond lengths are 3.07 Å. Ho is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Ho–Hg bond lengths are 3.07 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiDyHg2 by Materials Project

LiDyHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Li–Hg bond lengths are 3.08 Å. Dy is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Dy–Hg bond lengths are 3.08 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Dy atoms.

36 MATERIALS SCIENCE↗