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DOE OSTI2020

Materials Data on Ca14Hg51 by Materials Project

Ca14Hg51 is beta Plutonium-derived structured and crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are five inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to fourteen Hg atoms. There are a spread of Ca–Hg bond distances ranging from 3.27–3.77 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to fourteen Hg atoms. There are a spread of Ca–Hg bond distances ranging from 3.27–3.72 Å. In the third Ca site, Ca is bonded in a 2-coordinate geometry to thirteen Hg atoms. There are a spread of Ca–Hg bond distances ranging from 3.32–3.57 Å. In the fourth Ca site, Ca is bonded in a 1-coordinate geometry to fourteen Hg atoms. There are a spread of Ca–Hg bond distances ranging from 3.19–3.61 Å. In the fifth Ca site, Ca is bonded in a 6-coordinate geometry to fifteen Hg atoms. There are a spread of Ca–Hg bond distances ranging from 3.37–3.59 Å. There are thirteen inequivalent Hg sites. In the first Hg site, Hg is bonded in a 3-coordinate geometry to three equivalent Ca and eight Hg atoms. There are six shorter (3.14 Å) and two longer (3.28 Å) Hg–Hg bond lengths. In the second Hg site, Hg is bonded in a 3-coordinate geometry to three equivalent Ca and eight Hg atoms. There are six shorter (3.14 Å) and two longer (3.25 Å) Hg–Hg bond lengths. In the third Hg site, Hg is bonded in a 11-coordinate geometry to four Ca and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.07–3.37 Å. In the fourth Hg site, Hg is bonded in a 4-coordinate geometry to four Ca and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.09–3.35 Å. In the fifth Hg site, Hg is bonded in a 3-coordinate geometry to three equivalent Ca and seven Hg atoms. All Hg–Hg bond lengths are 3.29 Å. In the sixth Hg site, Hg is bonded in a 11-coordinate geometry to four Ca and seven Hg atoms. There are two shorter (3.00 Å) and one longer (3.25 Å) Hg–Hg bond lengths. In the seventh Hg site, Hg is bonded in a 2-coordinate geometry to four Ca and eight Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.99–3.32 Å. In the eighth Hg site, Hg is bonded in a 11-coordinate geometry to four Ca and seven Hg atoms. There are one shorter (2.99 Å) and one longer (3.27 Å) Hg–Hg bond lengths. In the ninth Hg site, Hg is bonded in a 3-coordinate geometry to four Ca and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.14–3.28 Å. In the tenth Hg site, Hg is bonded to four Ca and eight Hg atoms to form a mixture of distorted edge and face-sharing HgCa4Hg8 cuboctahedra. There are one shorter (2.92 Å) and one longer (2.93 Å) Hg–Hg bond lengths. In the eleventh Hg site, Hg is bonded in a 3-coordinate geometry to three equivalent Ca and seven Hg atoms. In the twelfth Hg site, Hg is bonded to four Ca and eight Hg atoms to form a mixture of distorted edge and face-sharing HgCa4Hg8 cuboctahedra. In the thirteenth Hg site, Hg is bonded in a 1-coordinate geometry to three Ca and six Hg atoms. Both Hg–Hg bond lengths are 2.95 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm11Hg45 by Materials Project

Sm11Hg45 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are five inequivalent Sm sites. In the first Sm site, Sm is bonded in a 8-coordinate geometry to fourteen Hg atoms. There are a spread of Sm–Hg bond distances ranging from 3.19–3.39 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to fourteen Hg atoms. There are a spread of Sm–Hg bond distances ranging from 3.20–3.89 Å. In the third Sm site, Sm is bonded in a 4-coordinate geometry to sixteen Hg atoms. There are four shorter (3.39 Å) and twelve longer (3.47 Å) Sm–Hg bond lengths. In the fourth Sm site, Sm is bonded in a 3-coordinate geometry to sixteen Hg atoms. There are a spread of Sm–Hg bond distances ranging from 3.39–3.63 Å. In the fifth Sm site, Sm is bonded in a 10-coordinate geometry to sixteen Hg atoms. There are a spread of Sm–Hg bond distances ranging from 3.21–3.69 Å. There are fourteen inequivalent Hg sites. In the first Hg site, Hg is bonded in a 9-coordinate geometry to five Sm and eight Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.03–3.23 Å. In the second Hg site, Hg is bonded in a tetrahedral geometry to four equivalent Sm atoms. In the third Hg site, Hg is bonded in a 11-coordinate geometry to three Sm and eight Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.86–3.31 Å. In the fourth Hg site, Hg is bonded in a distorted body-centered cubic geometry to four Sm and four Hg atoms. There are two shorter (2.90 Å) and two longer (3.07 Å) Hg–Hg bond lengths. In the fifth Hg site, Hg is bonded in a 12-coordinate geometry to four Sm and four Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.84–3.02 Å. In the sixth Hg site, Hg is bonded in a 3-coordinate geometry to three Sm and five Hg atoms. There are one shorter (3.07 Å) and two longer (3.26 Å) Hg–Hg bond lengths. In the seventh Hg site, Hg is bonded in a 12-coordinate geometry to four Sm and eight Hg atoms. Both Hg–Hg bond lengths are 3.33 Å. In the eighth Hg site, Hg is bonded in a 11-coordinate geometry to three equivalent Sm and eight Hg atoms. There are one shorter (2.97 Å) and one longer (3.37 Å) Hg–Hg bond lengths. In the ninth Hg site, Hg is bonded in a 4-coordinate geometry to four Sm and one Hg atom. The Hg–Hg bond length is 3.03 Å. In the tenth Hg site, Hg is bonded in a 3-coordinate geometry to three Sm and five Hg atoms. In the eleventh Hg site, Hg is bonded in a distorted body-centered cubic geometry to four Sm and four Hg atoms. In the twelfth Hg site, Hg is bonded in a body-centered cubic geometry to four equivalent Sm and four equivalent Hg atoms. In the thirteenth Hg site, Hg is bonded in a 1-coordinate geometry to four Sm and four Hg atoms. In the fourteenth Hg site, Hg is bonded in a 1-coordinate geometry to four Sm and four Hg atoms. There are one shorter (3.28 Å) and three longer (3.55 Å) Hg–Sm bond lengths. There are three shorter (3.07 Å) and one longer (3.37 Å) Hg–Hg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr11Hg45 by Materials Project

Pr11Hg45 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are five inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to fourteen Hg atoms. There are a spread of Pr–Hg bond distances ranging from 3.22–3.45 Å. In the second Pr site, Pr is bonded in a 12-coordinate geometry to fourteen Hg atoms. There are a spread of Pr–Hg bond distances ranging from 3.22–3.91 Å. In the third Pr site, Pr is bonded in a 4-coordinate geometry to sixteen Hg atoms. There are four shorter (3.40 Å) and twelve longer (3.50 Å) Pr–Hg bond lengths. In the fourth Pr site, Pr is bonded in a 3-coordinate geometry to sixteen Hg atoms. There are a spread of Pr–Hg bond distances ranging from 3.45–3.66 Å. In the fifth Pr site, Pr is bonded in a 10-coordinate geometry to sixteen Hg atoms. There are a spread of Pr–Hg bond distances ranging from 3.25–3.75 Å. There are fourteen inequivalent Hg sites. In the first Hg site, Hg is bonded in a 9-coordinate geometry to five Pr and eight Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.07–3.25 Å. In the second Hg site, Hg is bonded in a tetrahedral geometry to four equivalent Pr atoms. In the third Hg site, Hg is bonded in a 9-coordinate geometry to three Pr and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.91–3.07 Å. In the fourth Hg site, Hg is bonded in a distorted body-centered cubic geometry to four Pr and four Hg atoms. There are two shorter (2.95 Å) and two longer (3.10 Å) Hg–Hg bond lengths. In the fifth Hg site, Hg is bonded in a 8-coordinate geometry to four Pr and four Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.85–3.05 Å. In the sixth Hg site, Hg is bonded in a 3-coordinate geometry to three Pr and five Hg atoms. There are one shorter (3.12 Å) and two longer (3.29 Å) Hg–Hg bond lengths. In the seventh Hg site, Hg is bonded in a 12-coordinate geometry to four Pr and eight Hg atoms. Both Hg–Hg bond lengths are 3.37 Å. In the eighth Hg site, Hg is bonded in a 11-coordinate geometry to three equivalent Pr and eight Hg atoms. There are one shorter (3.03 Å) and one longer (3.37 Å) Hg–Hg bond lengths. In the ninth Hg site, Hg is bonded in a 4-coordinate geometry to four Pr and one Hg atom. The Hg–Hg bond length is 3.09 Å. In the tenth Hg site, Hg is bonded in a 3-coordinate geometry to three Pr and three Hg atoms. In the eleventh Hg site, Hg is bonded in a distorted body-centered cubic geometry to four Pr and four Hg atoms. In the twelfth Hg site, Hg is bonded in a body-centered cubic geometry to four equivalent Pr and four equivalent Hg atoms. In the thirteenth Hg site, Hg is bonded in a 4-coordinate geometry to four Pr and four Hg atoms. In the fourteenth Hg site, Hg is bonded in a 4-coordinate geometry to four Pr and four Hg atoms. All Hg–Pr bond lengths are 3.58 Å. There are three shorter (3.11 Å) and one longer (3.37 Å) Hg–Hg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb14Hg51 by Materials Project

Yb14Hg51 is beta Plutonium-derived structured and crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are five inequivalent Yb sites. In the first Yb site, Yb is bonded in a 12-coordinate geometry to fourteen Hg atoms. There are a spread of Yb–Hg bond distances ranging from 3.22–3.78 Å. In the second Yb site, Yb is bonded in a 8-coordinate geometry to fourteen Hg atoms. There are a spread of Yb–Hg bond distances ranging from 3.22–3.67 Å. In the third Yb site, Yb is bonded in a 2-coordinate geometry to thirteen Hg atoms. There are a spread of Yb–Hg bond distances ranging from 3.27–3.59 Å. In the fourth Yb site, Yb is bonded in a 12-coordinate geometry to fourteen Hg atoms. There are a spread of Yb–Hg bond distances ranging from 3.23–3.66 Å. In the fifth Yb site, Yb is bonded in a 12-coordinate geometry to fifteen Hg atoms. There are a spread of Yb–Hg bond distances ranging from 3.36–3.62 Å. There are thirteen inequivalent Hg sites. In the first Hg site, Hg is bonded in a 3-coordinate geometry to three equivalent Yb and three equivalent Hg atoms. All Hg–Hg bond lengths are 3.33 Å. In the second Hg site, Hg is bonded to four Yb and eight Hg atoms to form distorted face-sharing HgYb4Hg8 cuboctahedra. There are a spread of Hg–Hg bond distances ranging from 2.90–3.28 Å. In the third Hg site, Hg is bonded in a 12-coordinate geometry to four Yb and eight Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.10–3.33 Å. In the fourth Hg site, Hg is bonded in a 3-coordinate geometry to three equivalent Yb and six equivalent Hg atoms. All Hg–Hg bond lengths are 3.13 Å. In the fifth Hg site, Hg is bonded in a 11-coordinate geometry to four Yb and seven Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.99–3.31 Å. In the sixth Hg site, Hg is bonded in a 3-coordinate geometry to three equivalent Yb and six equivalent Hg atoms. All Hg–Hg bond lengths are 3.11 Å. In the seventh Hg site, Hg is bonded in a 2-coordinate geometry to four Yb and eight Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.98–3.36 Å. In the eighth Hg site, Hg is bonded in a 11-coordinate geometry to four Yb and seven Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.98–3.34 Å. In the ninth Hg site, Hg is bonded in a 3-coordinate geometry to four Yb and six Hg atoms. The Hg–Hg bond length is 3.06 Å. In the tenth Hg site, Hg is bonded in a 3-coordinate geometry to four Yb and four Hg atoms. In the eleventh Hg site, Hg is bonded in a 3-coordinate geometry to three equivalent Yb and three equivalent Hg atoms. In the twelfth Hg site, Hg is bonded in a 4-coordinate geometry to four Yb and four Hg atoms. In the thirteenth Hg site, Hg is bonded in a 1-coordinate geometry to three Yb and six Hg atoms. Both Hg–Hg bond lengths are 2.96 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La11Hg45 by Materials Project

La11Hg45 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are five inequivalent La sites. In the first La site, La is bonded in a 8-coordinate geometry to fourteen Hg atoms. There are a spread of La–Hg bond distances ranging from 3.25–3.49 Å. In the second La site, La is bonded in a 12-coordinate geometry to fourteen Hg atoms. There are a spread of La–Hg bond distances ranging from 3.24–3.93 Å. In the third La site, La is bonded in a 4-coordinate geometry to sixteen Hg atoms. There are four shorter (3.41 Å) and twelve longer (3.51 Å) La–Hg bond lengths. In the fourth La site, La is bonded in a 3-coordinate geometry to sixteen Hg atoms. There are a spread of La–Hg bond distances ranging from 3.46–3.67 Å. In the fifth La site, La is bonded in a 10-coordinate geometry to sixteen Hg atoms. There are a spread of La–Hg bond distances ranging from 3.26–3.77 Å. There are fourteen inequivalent Hg sites. In the first Hg site, Hg is bonded in a 9-coordinate geometry to five La and eight Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.09–3.26 Å. In the second Hg site, Hg is bonded in a tetrahedral geometry to four equivalent La atoms. In the third Hg site, Hg is bonded in a 11-coordinate geometry to three La and eight Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.93–3.34 Å. In the fourth Hg site, Hg is bonded in a distorted body-centered cubic geometry to four La and four Hg atoms. There are two shorter (2.98 Å) and two longer (3.12 Å) Hg–Hg bond lengths. In the fifth Hg site, Hg is bonded in a 8-coordinate geometry to four La and four Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.87–3.06 Å. In the sixth Hg site, Hg is bonded in a 3-coordinate geometry to three La and three Hg atoms. The Hg–Hg bond length is 3.14 Å. In the seventh Hg site, Hg is bonded in a 12-coordinate geometry to four La and four Hg atoms. In the eighth Hg site, Hg is bonded in a 11-coordinate geometry to three equivalent La and eight Hg atoms. There are one shorter (3.06 Å) and one longer (3.37 Å) Hg–Hg bond lengths. In the ninth Hg site, Hg is bonded in a 4-coordinate geometry to four La and one Hg atom. The Hg–Hg bond length is 3.11 Å. In the tenth Hg site, Hg is bonded in a 3-coordinate geometry to three La and three Hg atoms. In the eleventh Hg site, Hg is bonded in a distorted body-centered cubic geometry to four La and four Hg atoms. In the twelfth Hg site, Hg is bonded in a body-centered cubic geometry to four equivalent La and four equivalent Hg atoms. In the thirteenth Hg site, Hg is bonded in a 4-coordinate geometry to four La and four Hg atoms. In the fourteenth Hg site, Hg is bonded in a 4-coordinate geometry to four La and four Hg atoms. All Hg–La bond lengths are 3.58 Å. The Hg–Hg bond length is 3.37 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba20Zn5Hg99 by Materials Project

Ba20Hg99Zn5 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to eighteen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.78–3.86 Å. In the second Ba site, Ba is bonded in a 1-coordinate geometry to seventeen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.56–4.04 Å. In the third Ba site, Ba is bonded in a 1-coordinate geometry to fifteen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.42–3.69 Å. In the fourth Ba site, Ba is bonded in a 12-coordinate geometry to sixteen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.72–3.99 Å. There are twelve inequivalent Hg sites. In the first Hg site, Hg is bonded in a distorted single-bond geometry to three equivalent Ba, three equivalent Hg, and one Zn atom. All Hg–Hg bond lengths are 3.18 Å. The Hg–Zn bond length is 2.95 Å. In the second Hg site, Hg is bonded in a distorted trigonal planar geometry to three Ba atoms. In the third Hg site, Hg is bonded in a 7-coordinate geometry to four Ba and four Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.97–3.07 Å. In the fourth Hg site, Hg is bonded to three equivalent Ba and nine Hg atoms to form face-sharing HgBa3Hg9 cuboctahedra. There are three shorter (3.26 Å) and three longer (3.29 Å) Hg–Hg bond lengths. In the fifth Hg site, Hg is bonded in a tetrahedral geometry to four equivalent Ba atoms. In the sixth Hg site, Hg is bonded in a 9-coordinate geometry to four Ba, four Hg, and one Zn atom. There are one shorter (3.10 Å) and one longer (3.24 Å) Hg–Hg bond lengths. The Hg–Zn bond length is 3.23 Å. In the seventh Hg site, Hg is bonded in a distorted q6 geometry to three equivalent Ba and six Hg atoms. There are three shorter (3.16 Å) and three longer (3.21 Å) Hg–Hg bond lengths. In the eighth Hg site, Hg is bonded in a 2-coordinate geometry to three equivalent Ba, six Hg, and two Zn atoms. All Hg–Hg bond lengths are 3.28 Å. There are one shorter (2.69 Å) and one longer (2.80 Å) Hg–Zn bond lengths. In the ninth Hg site, Hg is bonded in a 8-coordinate geometry to four Ba, six Hg, and one Zn atom. The Hg–Zn bond length is 2.98 Å. In the tenth Hg site, Hg is bonded in a 10-coordinate geometry to two Ba and eight Hg atoms. There are two shorter (3.18 Å) and two longer (3.39 Å) Hg–Hg bond lengths. In the eleventh Hg site, Hg is bonded in a distorted single-bond geometry to three Ba, three Hg, and one Zn atom. The Hg–Zn bond length is 2.75 Å. In the twelfth Hg site, Hg is bonded in a 8-coordinate geometry to three Ba and five Hg atoms. There are one shorter (2.97 Å) and two longer (3.04 Å) Hg–Hg bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a body-centered cubic geometry to eight Hg atoms. In the second Zn site, Zn is bonded in a 8-coordinate geometry to eight Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag11Hg9 by Materials Project

Ag11Hg9 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are eleven inequivalent Ag sites. In the first Ag site, Ag is bonded to twelve Ag atoms to form AgAg12 cuboctahedra that share corners with six equivalent AgAg12 cuboctahedra, corners with twelve HgAg6Hg6 cuboctahedra, edges with eighteen AgAg12 cuboctahedra, faces with two HgAg6Hg6 cuboctahedra, and faces with eighteen AgAg12 cuboctahedra. There are six shorter (2.92 Å) and six longer (3.22 Å) Ag–Ag bond lengths. In the second Ag site, Ag is bonded to twelve Ag atoms to form AgAg12 cuboctahedra that share corners with six equivalent AgAg12 cuboctahedra, corners with twelve HgAg6Hg6 cuboctahedra, edges with eighteen AgAg9Hg3 cuboctahedra, faces with two HgAg3Hg9 cuboctahedra, and faces with eighteen AgAg12 cuboctahedra. There are a spread of Ag–Ag bond distances ranging from 2.88–3.22 Å. In the third Ag site, Ag is bonded to six equivalent Ag and six Hg atoms to form distorted AgAg6Hg6 cuboctahedra that share corners with six equivalent HgHg12 cuboctahedra, corners with twelve AgAg6Hg6 cuboctahedra, edges with six equivalent AgAg6Hg6 cuboctahedra, edges with twelve HgAg3Hg9 cuboctahedra, faces with seven AgAg6Hg6 cuboctahedra, and faces with thirteen HgAg3Hg9 cuboctahedra. All Ag–Ag bond lengths are 3.22 Å. There are three shorter (2.93 Å) and three longer (2.95 Å) Ag–Hg bond lengths. In the fourth Ag site, Ag is bonded to six equivalent Ag and six Hg atoms to form distorted AgAg6Hg6 cuboctahedra that share corners with eighteen AgAg6Hg6 cuboctahedra, edges with six equivalent AgAg6Hg6 cuboctahedra, edges with twelve HgAg6Hg6 cuboctahedra, faces with eight AgAg6Hg6 cuboctahedra, and faces with twelve HgAg6Hg6 cuboctahedra. All Ag–Ag bond lengths are 3.22 Å. All Ag–Hg bond lengths are 2.96 Å. In the fifth Ag site, Ag is bonded to six equivalent Ag and six Hg atoms to form distorted AgAg6Hg6 cuboctahedra that share corners with eighteen AgAg6Hg6 cuboctahedra, edges with six equivalent AgAg6Hg6 cuboctahedra, edges with twelve HgAg6Hg6 cuboctahedra, faces with eight AgAg6Hg6 cuboctahedra, and faces with twelve HgAg6Hg6 cuboctahedra. All Ag–Ag bond lengths are 3.22 Å. There are three shorter (2.97 Å) and three longer (2.99 Å) Ag–Hg bond lengths. In the sixth Ag site, Ag is bonded to six equivalent Ag and six Hg atoms to form distorted AgAg6Hg6 cuboctahedra that share corners with eighteen AgAg6Hg6 cuboctahedra, edges with six equivalent AgAg6Hg6 cuboctahedra, edges with twelve HgAg6Hg6 cuboctahedra, faces with eight AgAg6Hg6 cuboctahedra, and faces with twelve HgAg6Hg6 cuboctahedra. All Ag–Ag bond lengths are 3.22 Å. There are three shorter (2.99 Å) and three longer (3.00 Å) Ag–Hg bond lengths. In the seventh Ag site, Ag is bonded to nine Ag and three equivalent Hg atoms to form distorted AgAg9Hg3 cuboctahedra that share corners with eighteen AgAg6Hg6 cuboctahedra, edges with six equivalent HgAg6Hg6 cuboctahedra, edges with twelve AgAg12 cuboctahedra, faces with six equivalent HgAg6Hg6 cuboctahedra, and faces with fourteen AgAg12 cuboctahedra. All Ag–Ag bond lengths are 3.22 Å. All Ag–Hg bond lengths are 3.02 Å. In the eighth Ag site, Ag is bonded to nine Ag and three equivalent Hg atoms to form distorted AgAg9Hg3 cuboctahedra that share corners with eighteen AgAg9Hg3 cuboctahedra, edges with six equivalent HgAg6Hg6 cuboctahedra, edges with twelve AgAg12 cuboctahedra, faces with six equivalent HgAg6Hg6 cuboctahedra, and faces with fourteen AgAg12 cuboctahedra. All Ag–Ag bond lengths are 3.22 Å. All Ag–Hg bond lengths are 3.02 Å. In the ninth Ag site, Ag is bonded to nine Ag and three equivalent Hg atoms to form distorted AgAg9Hg3 cuboctahedra that share corners with eighteen AgAg9Hg3 cuboctahedra, edges with six equivalent HgAg6Hg6 cuboctahedra, edges with twelve AgAg9Hg3 cuboctahedra, faces with six equivalent HgAg6Hg6 cuboctahedra, and faces with fourteen AgAg12 cuboctahedra. All Ag–Ag bond lengths are 3.22 Å. All Ag–Hg bond lengths are 3.00 Å. In the tenth Ag site, Ag is bonded to nine Ag and three equivalent Hg atoms to form distorted AgAg9Hg3 cuboctahedra that share corners with six equivalent HgHg12 cuboctahedra, corners with twelve AgAg9Hg3 cuboctahedra, edges with six equivalent HgAg3Hg9 cuboctahedra, edges with twelve AgAg12 cuboctahedra, faces with seven HgAg3Hg9 cuboctahedra, and faces with thirteen AgAg12 cuboctahedra. All Ag–Ag bond lengths are 3.22 Å. All Ag–Hg bond lengths are 2.97 Å. In the eleventh Ag site, Ag is bonded to six equivalent Ag and six Hg atoms to form distorted AgAg6Hg6 cuboctahedra that share corners with eighteen AgAg6Hg6 cuboctahedra, edges with six equivalent AgAg6Hg6 cuboctahedra, edges with twelve HgAg6Hg6 cuboctahedra, faces with eight AgAg6Hg6 cuboctahedra, and faces with twelve HgAg6Hg6 cuboctahedra. All Ag–Ag bond lengths are 3.22 Å. There are three shorter (2.99 Å) and three longer (3.00 Å) Ag–Hg bond lengths. There are nine inequivalent Hg sites. In the first Hg site, Hg is bonded to three equivalent Ag and nine Hg atoms to form distorted HgAg3Hg9 cuboctahedra that share corners with six equivalent AgAg12 cuboctahedra, corners with twelve HgAg3Hg9 cuboctahedra, edges with six equivalent AgAg9Hg3 cuboctahedra, edges with twelve HgAg3Hg9 cuboctahedra, faces with seven AgAg12 cuboctahedra, and faces with thirteen HgAg3Hg9 cuboctahedra. There are three shorter (3.18 Å) and six longer (3.22 Å) Hg–Hg bond lengths. In the second Hg site, Hg is bonded to three equivalent Ag and nine Hg atoms to form distorted HgAg3Hg9 cuboctahedra that share corners with eighteen HgAg3Hg9 cuboctahedra, edges with six equivalent AgAg6Hg6 cuboctahedra, edges with twelve HgHg12 cuboctahedra, faces with six equivalent AgAg6Hg6 cuboctahedra, and faces with fourteen HgAg3Hg9 cuboctahedra. There are three shorter (3.18 Å) and six longer (3.22 Å) Hg–Hg bond lengths. In the third Hg site, Hg is bonded to six Ag and six equivalent Hg atoms to form distorted HgAg6Hg6 cuboctahedra that share corners with eighteen HgAg6Hg6 cuboctahedra, edges with six equivalent HgAg6Hg6 cuboctahedra, edges with twelve AgAg6Hg6 cuboctahedra, faces with eight HgAg6Hg6 cuboctahedra, and faces with twelve AgAg6Hg6 cuboctahedra. All Hg–Hg bond lengths are 3.22 Å. In the fourth Hg site, Hg is bonded to six Ag and six equivalent Hg atoms to form distorted HgAg6Hg6 cuboctahedra that share corners with eighteen HgAg6Hg6 cuboctahedra, edges with six equivalent HgAg6Hg6 cuboctahedra, edges with twelve AgAg6Hg6 cuboctahedra, faces with eight HgAg6Hg6 cuboctahedra, and faces with twelve AgAg6Hg6 cuboctahedra. All Hg–Hg bond lengths are 3.22 Å. In the fifth Hg site, Hg is bonded to six Ag and six equivalent Hg atoms to form distorted HgAg6Hg6 cuboctahedra that share corners with eighteen HgAg3Hg9 cuboctahedra, edges with six equivalent HgAg6Hg6 cuboctahedra, edges with twelve AgAg6Hg6 cuboctahedra, faces with eight HgAg3Hg9 cuboctahedra, and faces with twelve AgAg6Hg6 cuboctahedra. All Hg–Hg bond lengths are 3.22 Å. In the sixth Hg site, Hg is bonded to six Ag and six equivalent Hg atoms to form distorted HgAg6Hg6 cuboctahedra that share corners with eighteen HgAg6Hg6 cuboctahedra, edges with six equivalent HgAg6Hg6 cuboctahedra, edges with twelve AgAg6Hg6 cuboctahedra, faces with eight HgAg6Hg6 cuboctahedra, and faces with twelve AgAg6Hg6 cuboctahedra. All Hg–Hg bond lengths are 3.22 Å. In the seventh Hg site, Hg is bonded to six Ag and six equivalent Hg atoms to form distorted HgAg6Hg6 cuboctahedra that share corners with six equivalent HgAg6Hg6 cuboctahedra, corners with twelve AgAg12 cuboctahedra, edges with six equivalent HgAg6Hg6 cuboctahedra, edges with twelve AgAg9Hg3 cuboctahedra, faces with six equivalent HgAg6Hg6 cuboctahedra, and faces with fourteen AgAg12 cuboctahedra. All Hg–Hg bond lengths are 3.22 Å. In the eighth Hg site, Hg is bonded to six Ag and six equivalent Hg atoms to form distorted HgAg6Hg6 cuboctahedra that share corners with six equivalent AgAg12 cuboctahedra, corners with twelve HgAg6Hg6 cuboctahedra, edges with six equivalent HgAg6Hg6 cuboctahedra, edges with twelve AgAg6Hg6 cuboctahedra, faces with seven HgAg6Hg6 cuboctahedra, and faces with thirteen AgAg12 cuboctahedra. All Hg–Hg bond lengths are 3.22 Å. In the ninth Hg site, Hg is bonded to twelve Hg atoms to form HgHg12 cuboctahedra that share corners with six equivalent HgHg12 cuboctahedra, corners with twelve AgAg9Hg3 cuboctahedra, edges with eighteen HgHg12 cuboctahedra, faces with two AgAg6Hg6 cuboctahedra, and faces with eighteen HgAg3Hg9 cuboctahedra. All Hg–Hg bond lengths are 3.22 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba20Hg103 by Materials Project

Ba20Hg103 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 3-coordinate geometry to eighteen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.69–3.87 Å. In the second Ba site, Ba is bonded in a 11-coordinate geometry to seventeen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.56–4.04 Å. In the third Ba site, Ba is bonded in a 1-coordinate geometry to fifteen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.39–3.68 Å. In the fourth Ba site, Ba is bonded in a 8-coordinate geometry to sixteen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.77–3.92 Å. There are thirteen inequivalent Hg sites. In the first Hg site, Hg is bonded in a 10-coordinate geometry to two Ba and eight Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.09–3.36 Å. In the second Hg site, Hg is bonded in a 4-coordinate geometry to three Ba and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.98–3.32 Å. In the third Hg site, Hg is bonded in a 8-coordinate geometry to three Ba and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.96–3.03 Å. In the fourth Hg site, Hg is bonded in a 10-coordinate geometry to three equivalent Ba and seven Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.19–3.35 Å. In the fifth Hg site, Hg is bonded in a distorted trigonal planar geometry to three Ba atoms. In the sixth Hg site, Hg is bonded in a 7-coordinate geometry to four Ba and five Hg atoms. There are one shorter (2.95 Å) and one longer (3.07 Å) Hg–Hg bond lengths. In the seventh Hg site, Hg is bonded in a 12-coordinate geometry to three equivalent Ba and nine Hg atoms. In the eighth Hg site, Hg is bonded in a tetrahedral geometry to four equivalent Ba atoms. In the ninth Hg site, Hg is bonded in a body-centered cubic geometry to eight Hg atoms. There are one shorter (3.15 Å) and three longer (3.28 Å) Hg–Hg bond lengths. In the tenth Hg site, Hg is bonded in a distorted body-centered cubic geometry to four Ba and four Hg atoms. The Hg–Hg bond length is 2.99 Å. In the eleventh Hg site, Hg is bonded in a distorted q6 geometry to three equivalent Ba and six Hg atoms. All Hg–Hg bond lengths are 3.14 Å. In the twelfth Hg site, Hg is bonded in a 7-coordinate geometry to three equivalent Ba and four Hg atoms. All Hg–Hg bond lengths are 3.08 Å. In the thirteenth Hg site, Hg is bonded in a 10-coordinate geometry to four Ba and six Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba20Cd4Hg99 by Materials Project

Ba20Hg99Cd4 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 6-coordinate geometry to eighteen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.76–3.85 Å. In the second Ba site, Ba is bonded in a 11-coordinate geometry to seventeen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.54–4.07 Å. In the third Ba site, Ba is bonded in a 1-coordinate geometry to fifteen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.43–3.70 Å. In the fourth Ba site, Ba is bonded in a 12-coordinate geometry to sixteen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.76–3.97 Å. There are twelve inequivalent Hg sites. In the first Hg site, Hg is bonded in a 7-coordinate geometry to four Ba and four Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.97–3.09 Å. In the second Hg site, Hg is bonded to three equivalent Ba and nine Hg atoms to form distorted face-sharing HgBa3Hg9 cuboctahedra. There are a spread of Hg–Hg bond distances ranging from 3.18–3.33 Å. In the third Hg site, Hg is bonded in a tetrahedral geometry to four equivalent Ba atoms. In the fourth Hg site, Hg is bonded in a distorted body-centered cubic geometry to four Ba, three Hg, and one Cd atom. The Hg–Hg bond length is 3.02 Å. The Hg–Cd bond length is 3.23 Å. In the fifth Hg site, Hg is bonded in a distorted q6 geometry to three equivalent Ba and six Hg atoms. There are three shorter (3.15 Å) and three longer (3.20 Å) Hg–Hg bond lengths. In the sixth Hg site, Hg is bonded in a 7-coordinate geometry to three equivalent Ba, three equivalent Hg, and one Cd atom. All Hg–Hg bond lengths are 3.10 Å. The Hg–Cd bond length is 3.14 Å. In the seventh Hg site, Hg is bonded in a 10-coordinate geometry to four Ba and six Hg atoms. In the eighth Hg site, Hg is bonded in a 10-coordinate geometry to two Ba and eight Hg atoms. There are two shorter (3.18 Å) and two longer (3.36 Å) Hg–Hg bond lengths. In the ninth Hg site, Hg is bonded in a 1-coordinate geometry to three Ba, three Hg, and one Cd atom. The Hg–Cd bond length is 2.93 Å. In the tenth Hg site, Hg is bonded in a distorted trigonal planar geometry to three Ba atoms. In the eleventh Hg site, Hg is bonded in a 8-coordinate geometry to three Ba and five Hg atoms. There are one shorter (2.98 Å) and two longer (3.04 Å) Hg–Hg bond lengths. In the twelfth Hg site, Hg is bonded in a 1-coordinate geometry to three equivalent Ba, three equivalent Hg, and one Cd atom. The Hg–Cd bond length is 3.25 Å. Cd is bonded in a body-centered cubic geometry to eight Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg11I2BrClO4 by Materials Project

Hg11O4I2BrCl crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Hg+1.09+ sites. In the first Hg+1.09+ site, Hg+1.09+ is bonded in a distorted L-shaped geometry to two O2-, two I1-, and one Br1- atom. There are one shorter (2.22 Å) and one longer (2.77 Å) Hg–O bond lengths. There are one shorter (3.55 Å) and one longer (3.79 Å) Hg–I bond lengths. The Hg–Br bond length is 3.48 Å. In the second Hg+1.09+ site, Hg+1.09+ is bonded in a distorted L-shaped geometry to two O2-, two I1-, and one Cl1- atom. There are one shorter (2.21 Å) and one longer (2.76 Å) Hg–O bond lengths. There are one shorter (3.57 Å) and one longer (3.78 Å) Hg–I bond lengths. The Hg–Cl bond length is 3.44 Å. In the third Hg+1.09+ site, Hg+1.09+ is bonded in a distorted single-bond geometry to one O2-, one I1-, and one Br1- atom. The Hg–O bond length is 2.19 Å. The Hg–I bond length is 3.33 Å. The Hg–Br bond length is 3.07 Å. In the fourth Hg+1.09+ site, Hg+1.09+ is bonded in a distorted single-bond geometry to one O2-, one I1-, and one Cl1- atom. The Hg–O bond length is 2.18 Å. The Hg–I bond length is 3.37 Å. The Hg–Cl bond length is 2.98 Å. In the fifth Hg+1.09+ site, Hg+1.09+ is bonded in a distorted L-shaped geometry to two O2-, one Br1-, and one Cl1- atom. There are one shorter (2.23 Å) and one longer (2.61 Å) Hg–O bond lengths. The Hg–Br bond length is 3.68 Å. The Hg–Cl bond length is 3.21 Å. In the sixth Hg+1.09+ site, Hg+1.09+ is bonded in a distorted L-shaped geometry to two O2- and one Br1- atom. There are one shorter (2.23 Å) and one longer (2.62 Å) Hg–O bond lengths. The Hg–Br bond length is 3.30 Å. In the seventh Hg+1.09+ site, Hg+1.09+ is bonded in a linear geometry to two O2-, two I1-, and one Br1- atom. Both Hg–O bond lengths are 2.08 Å. There are one shorter (3.34 Å) and one longer (3.35 Å) Hg–I bond lengths. The Hg–Br bond length is 3.66 Å. In the eighth Hg+1.09+ site, Hg+1.09+ is bonded in a distorted single-bond geometry to one O2-, one Br1-, and one Cl1- atom. The Hg–O bond length is 2.18 Å. The Hg–Br bond length is 3.61 Å. The Hg–Cl bond length is 3.09 Å. In the ninth Hg+1.09+ site, Hg+1.09+ is bonded in a distorted single-bond geometry to one O2- and one Br1- atom. The Hg–O bond length is 2.20 Å. The Hg–Br bond length is 3.14 Å. In the tenth Hg+1.09+ site, Hg+1.09+ is bonded in a single-bond geometry to one O2-, three I1-, and one Cl1- atom. The Hg–O bond length is 2.22 Å. There are a spread of Hg–I bond distances ranging from 3.44–3.59 Å. The Hg–Cl bond length is 3.41 Å. In the eleventh Hg+1.09+ site, Hg+1.09+ is bonded in a single-bond geometry to one O2-, three I1-, and one Br1- atom. The Hg–O bond length is 2.22 Å. There are a spread of Hg–I bond distances ranging from 3.44–3.57 Å. The Hg–Br bond length is 3.40 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Hg+1.09+ atoms to form distorted edge-sharing OHg4 tetrahedra. In the second O2- site, O2- is bonded to four Hg+1.09+ and one Br1- atom to form distorted edge-sharing OHg4Br tetrahedra. The O–Br bond length is 3.36 Å. In the third O2- site, O2- is bonded to four Hg+1.09+ and one I1- atom to form a mixture of distorted edge and corner-sharing OHg4I tetrahedra. The O–I bond length is 3.56 Å. In the fourth O2- site, O2- is bonded to four Hg+1.09+ and one I1- atom to form a mixture of distorted edge and corner-sharing OHg4I tetrahedra. The O–I bond length is 3.57 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 8-coordinate geometry to seven Hg+1.09+ and one O2- atom. In the second I1- site, I1- is bonded in a 6-coordinate geometry to seven Hg+1.09+ and one O2- atom. Br1- is bonded in a 2-coordinate geometry to eight Hg+1.09+ and one O2- atom. Cl1- is bonded in a 2-coordinate geometry to five Hg+1.09+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Hg9P5I6 by Materials Project

Hg9P5I6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are ten inequivalent Hg+1.44+ sites. In the first Hg+1.44+ site, Hg+1.44+ is bonded in a 6-coordinate geometry to two P+1.40- and four I1- atoms. There are one shorter (2.46 Å) and one longer (2.47 Å) Hg–P bond lengths. There are a spread of Hg–I bond distances ranging from 3.48–3.65 Å. In the second Hg+1.44+ site, Hg+1.44+ is bonded in a 6-coordinate geometry to two P+1.40- and four I1- atoms. There are one shorter (2.45 Å) and one longer (2.47 Å) Hg–P bond lengths. There are a spread of Hg–I bond distances ranging from 3.52–3.84 Å. In the third Hg+1.44+ site, Hg+1.44+ is bonded in a 1-coordinate geometry to one Hg+1.44+, one P+1.40-, and three I1- atoms. The Hg–Hg bond length is 2.64 Å. The Hg–P bond length is 2.51 Å. There are a spread of Hg–I bond distances ranging from 3.68–3.86 Å. In the fourth Hg+1.44+ site, Hg+1.44+ is bonded to two P+1.40- and three I1- atoms to form distorted HgP2I3 trigonal bipyramids that share a cornercorner with one HgP2I4 octahedra, corners with two PHg3P tetrahedra, and corners with two equivalent HgPI4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. Both Hg–P bond lengths are 2.47 Å. There are a spread of Hg–I bond distances ranging from 3.17–3.60 Å. In the fifth Hg+1.44+ site, Hg+1.44+ is bonded in a 3-coordinate geometry to two P+1.40- and three I1- atoms. There are one shorter (2.46 Å) and one longer (2.48 Å) Hg–P bond lengths. There are a spread of Hg–I bond distances ranging from 3.28–3.83 Å. In the sixth Hg+1.44+ site, Hg+1.44+ is bonded to one P+1.40- and four I1- atoms to form distorted HgPI4 trigonal bipyramids that share a cornercorner with one HgP2I4 octahedra, a cornercorner with one PHg3P tetrahedra, corners with two equivalent HgP2I3 trigonal bipyramids, and an edgeedge with one HgP2I4 octahedra. The corner-sharing octahedral tilt angles are 64°. The Hg–P bond length is 2.50 Å. There are a spread of Hg–I bond distances ranging from 2.75–3.65 Å. In the seventh Hg+1.44+ site, Hg+1.44+ is bonded in a rectangular see-saw-like geometry to two P+1.40- and two I1- atoms. Both Hg–P bond lengths are 2.49 Å. There are one shorter (3.08 Å) and one longer (3.15 Å) Hg–I bond lengths. In the eighth Hg+1.44+ site, Hg+1.44+ is bonded in a 5-coordinate geometry to two P+1.40- and three I1- atoms. There are one shorter (2.52 Å) and one longer (2.54 Å) Hg–P bond lengths. There are a spread of Hg–I bond distances ranging from 3.03–3.51 Å. In the ninth Hg+1.44+ site, Hg+1.44+ is bonded to two equivalent P+1.40- and four I1- atoms to form distorted HgP2I4 octahedra that share corners with two equivalent PHg3P tetrahedra, corners with two equivalent HgP2I3 trigonal bipyramids, and edges with two equivalent HgPI4 trigonal bipyramids. Both Hg–P bond lengths are 2.52 Å. There are two shorter (3.43 Å) and two longer (3.48 Å) Hg–I bond lengths. In the tenth Hg+1.44+ site, Hg+1.44+ is bonded to two equivalent P+1.40- and four I1- atoms to form distorted corner-sharing HgP2I4 octahedra. Both Hg–P bond lengths are 2.45 Å. There are two shorter (3.64 Å) and two longer (3.65 Å) Hg–I bond lengths. There are five inequivalent P+1.40- sites. In the first P+1.40- site, P+1.40- is bonded to four Hg+1.44+ atoms to form corner-sharing PHg4 tetrahedra. In the second P+1.40- site, P+1.40- is bonded to three Hg+1.44+ and one P+1.40- atom to form PHg3P tetrahedra that share corners with three PHg4 tetrahedra and a cornercorner with one HgP2I3 trigonal bipyramid. The P–P bond length is 2.19 Å. In the third P+1.40- site, P+1.40- is bonded to three Hg+1.44+ and one P+1.40- atom to form PHg3P tetrahedra that share corners with two PHg3P tetrahedra and a cornercorner with one HgP2I3 trigonal bipyramid. The P–P bond length is 2.19 Å. In the fourth P+1.40- site, P+1.40- is bonded to three Hg+1.44+ and one P+1.40- atom to form PHg3P tetrahedra that share a cornercorner with one HgP2I4 octahedra, corners with three PHg4 tetrahedra, and a cornercorner with one HgPI4 trigonal bipyramid. The corner-sharing octahedral tilt angles are 70°. In the fifth P+1.40- site, P+1.40- is bonded to three Hg+1.44+ and one P+1.40- atom to form corner-sharing PHg3P tetrahedra. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to six Hg+1.44+ atoms. In the second I1- site, I1- is bonded in a 6-coordinate geometry to six Hg+1.44+ atoms. In the third I1- site, I1- is bonded in a 1-coordinate geometry to four Hg+1.44+ atoms. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to four Hg+1.44+ atoms. In the fifth I1- site, I1- is bonded in a 5-coordinate geometry to five Hg+1.44+ atoms. In the sixth I1- site, I1- is bonded in a 1-coordinate geometry to five Hg+1.44+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg8Br3O4 by Materials Project

Hg8O4Br3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent Hg+1.38+ sites. In the first Hg+1.38+ site, Hg+1.38+ is bonded in a 2-coordinate geometry to two O2- and two equivalent Br1- atoms. There are one shorter (2.12 Å) and one longer (2.13 Å) Hg–O bond lengths. There are one shorter (3.18 Å) and one longer (3.38 Å) Hg–Br bond lengths. In the second Hg+1.38+ site, Hg+1.38+ is bonded in a 3-coordinate geometry to one Hg+1.38+, two O2-, and one Br1- atom. The Hg–Hg bond length is 2.75 Å. There are one shorter (2.41 Å) and one longer (2.45 Å) Hg–O bond lengths. The Hg–Br bond length is 2.83 Å. In the third Hg+1.38+ site, Hg+1.38+ is bonded in a distorted L-shaped geometry to one Hg+1.38+ and one Br1- atom. The Hg–Hg bond length is 3.12 Å. The Hg–Br bond length is 3.83 Å. In the fourth Hg+1.38+ site, Hg+1.38+ is bonded in a distorted trigonal planar geometry to one O2- and two Br1- atoms. The Hg–O bond length is 3.07 Å. There are one shorter (3.17 Å) and one longer (3.42 Å) Hg–Br bond lengths. In the fifth Hg+1.38+ site, Hg+1.38+ is bonded in a distorted bent 120 degrees geometry to one Hg+1.38+, one O2-, and one Br1- atom. The Hg–O bond length is 3.04 Å. The Hg–Br bond length is 2.83 Å. In the sixth Hg+1.38+ site, Hg+1.38+ is bonded in a distorted single-bond geometry to one Hg+1.38+, one O2-, and one Br1- atom. The Hg–O bond length is 2.51 Å. The Hg–Br bond length is 3.52 Å. In the seventh Hg+1.38+ site, Hg+1.38+ is bonded in a 2-coordinate geometry to one Hg+1.38+ and two equivalent Br1- atoms. The Hg–Hg bond length is 2.64 Å. There are one shorter (2.56 Å) and one longer (3.14 Å) Hg–Br bond lengths. In the eighth Hg+1.38+ site, Hg+1.38+ is bonded in a 3-coordinate geometry to three O2- and one Br1- atom. There are two shorter (2.31 Å) and one longer (2.35 Å) Hg–O bond lengths. The Hg–Br bond length is 3.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Hg+1.38+ atoms to form corner-sharing OHg4 tetrahedra. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Hg+1.38+ and one Br1- atom. The O–Br bond length is 1.78 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Hg+1.38+ and one O2- atom. The O–O bond length is 1.42 Å. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Hg+1.38+ and one O2- atom. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to three Hg+1.38+ and one O2- atom. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to three Hg+1.38+ atoms. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to five Hg+1.38+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on BaHg11 by Materials Project

BaHg11 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba is bonded to twenty Hg atoms to form distorted BaHg20 cuboctahedra that share corners with four equivalent HgHg12 cuboctahedra and faces with eight equivalent BaHg20 cuboctahedra. There are a spread of Ba–Hg bond distances ranging from 3.82–4.15 Å. There are seven inequivalent Hg sites. In the first Hg site, Hg is bonded in a 10-coordinate geometry to one Ba and nine Hg atoms. The Hg–Ba bond length is 3.82 Å. There are four shorter (3.23 Å) and five longer (3.36 Å) Hg–Hg bond lengths. In the second Hg site, Hg is bonded in a 10-coordinate geometry to one Ba and nine Hg atoms. The Hg–Ba bond length is 3.82 Å. There are four shorter (3.23 Å) and four longer (3.36 Å) Hg–Hg bond lengths. In the third Hg site, Hg is bonded to twelve Hg atoms to form HgHg12 cuboctahedra that share corners with twelve equivalent BaHg20 cuboctahedra. All Hg–Hg bond lengths are 3.36 Å. In the fourth Hg site, Hg is bonded in a 9-coordinate geometry to three equivalent Ba and six Hg atoms. There are three shorter (3.10 Å) and three longer (3.16 Å) Hg–Hg bond lengths. In the fifth Hg site, Hg is bonded in a distorted q6 geometry to two equivalent Ba and eight Hg atoms. There are two shorter (3.17 Å) and four longer (3.23 Å) Hg–Hg bond lengths. In the sixth Hg site, Hg is bonded in a 10-coordinate geometry to one Ba and nine Hg atoms. There are four shorter (3.23 Å) and four longer (3.36 Å) Hg–Hg bond lengths. In the seventh Hg site, Hg is bonded in a 10-coordinate geometry to one Ba and nine Hg atoms. The Hg–Ba bond length is 3.82 Å. Both Hg–Hg bond lengths are 3.36 Å.

36 MATERIALS SCIENCE↗
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Materials Data on KHg11 by Materials Project

KHg11 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to twelve Hg atoms to form KHg12 cuboctahedra that share corners with four equivalent HgHg12 cuboctahedra and corners with eight equivalent KHg12 cuboctahedra. All K–Hg bond lengths are 3.93 Å. There are seven inequivalent Hg sites. In the first Hg site, Hg is bonded in a 6-coordinate geometry to six Hg atoms. There are three shorter (3.17 Å) and three longer (3.24 Å) Hg–Hg bond lengths. In the second Hg site, Hg is bonded to twelve Hg atoms to form distorted HgHg12 cuboctahedra that share corners with twelve equivalent KHg12 cuboctahedra. All Hg–Hg bond lengths are 3.41 Å. In the third Hg site, Hg is bonded in a 10-coordinate geometry to two equivalent K and eight Hg atoms. There are two shorter (3.22 Å) and four longer (3.31 Å) Hg–Hg bond lengths. In the fourth Hg site, Hg is bonded in a 1-coordinate geometry to one K and nine Hg atoms. All Hg–Hg bond lengths are 3.41 Å. In the fifth Hg site, Hg is bonded in a 1-coordinate geometry to one K and nine Hg atoms. The Hg–K bond length is 3.93 Å. There are four shorter (3.31 Å) and four longer (3.41 Å) Hg–Hg bond lengths. In the sixth Hg site, Hg is bonded in a 1-coordinate geometry to one K and nine Hg atoms. There are four shorter (3.31 Å) and three longer (3.41 Å) Hg–Hg bond lengths. In the seventh Hg site, Hg is bonded in a 1-coordinate geometry to one K and nine Hg atoms. The Hg–K bond length is 3.93 Å. There are four shorter (3.31 Å) and four longer (3.41 Å) Hg–Hg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg8Br3O4 by Materials Project

HgBrHg7(O2Br)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two HgBr ribbons oriented in the (0, 1, 0) direction and two Hg7(O2Br)2 sheets oriented in the (0, 0, 1) direction. In each HgBr ribbon, Hg+1.38+ is bonded in a 2-coordinate geometry to one Hg+1.38+ and two equivalent Br1- atoms. The Hg–Hg bond length is 2.64 Å. There are one shorter (2.58 Å) and one longer (3.01 Å) Hg–Br bond lengths. Br1- is bonded in an L-shaped geometry to two equivalent Hg+1.38+ atoms. In each Hg7(O2Br)2 sheet, there are seven inequivalent Hg+1.38+ sites. In the first Hg+1.38+ site, Hg+1.38+ is bonded in a distorted see-saw-like geometry to two O2- and two Br1- atoms. There are one shorter (2.18 Å) and one longer (2.39 Å) Hg–O bond lengths. There are one shorter (2.66 Å) and one longer (2.90 Å) Hg–Br bond lengths. In the second Hg+1.38+ site, Hg+1.38+ is bonded in a 4-coordinate geometry to three O2- and one Br1- atom. There are a spread of Hg–O bond distances ranging from 2.18–2.52 Å. The Hg–Br bond length is 2.88 Å. In the third Hg+1.38+ site, Hg+1.38+ is bonded in an L-shaped geometry to two O2- atoms. There are one shorter (2.39 Å) and one longer (2.41 Å) Hg–O bond lengths. In the fourth Hg+1.38+ site, Hg+1.38+ is bonded in a 1-coordinate geometry to three O2- and one Br1- atom. There are a spread of Hg–O bond distances ranging from 2.54–2.92 Å. The Hg–Br bond length is 3.48 Å. In the fifth Hg+1.38+ site, Hg+1.38+ is bonded in a distorted linear geometry to two O2- and one Br1- atom. There are one shorter (2.03 Å) and one longer (2.08 Å) Hg–O bond lengths. The Hg–Br bond length is 3.13 Å. In the sixth Hg+1.38+ site, Hg+1.38+ is bonded in a distorted single-bond geometry to one O2- and three Br1- atoms. The Hg–O bond length is 2.20 Å. There are a spread of Hg–Br bond distances ranging from 3.25–3.33 Å. In the seventh Hg+1.38+ site, Hg+1.38+ is bonded in a trigonal planar geometry to three O2- and one Br1- atom. There are a spread of Hg–O bond distances ranging from 2.22–2.29 Å. The Hg–Br bond length is 3.30 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Hg+1.38+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Hg+1.38+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Hg+1.38+ atoms. In the fourth O2- site, O2- is bonded to four Hg+1.38+ atoms to form distorted corner-sharing OHg4 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to four Hg+1.38+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to five Hg+1.38+ atoms.

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Materials Data on Ba7Hg31 by Materials Project

Ba7Hg31 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to fourteen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.58–3.94 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight Hg atoms. There are two shorter (3.57 Å) and six longer (3.68 Å) Ba–Hg bond lengths. In the third Ba site, Ba is bonded in a 2-coordinate geometry to sixteen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.43–4.16 Å. In the fourth Ba site, Ba is bonded in a 12-coordinate geometry to fifteen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.50–3.80 Å. There are seven inequivalent Hg sites. In the first Hg site, Hg is bonded in a 4-coordinate geometry to four Ba and two equivalent Hg atoms. Both Hg–Hg bond lengths are 2.97 Å. In the second Hg site, Hg is bonded in a 6-coordinate geometry to two equivalent Ba and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.05–3.32 Å. In the third Hg site, Hg is bonded in a 3-coordinate geometry to three Ba and seven Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.29–3.38 Å. In the fourth Hg site, Hg is bonded in a body-centered cubic geometry to four Ba and four Hg atoms. There are three shorter (2.97 Å) and one longer (3.01 Å) Hg–Hg bond lengths. In the fifth Hg site, Hg is bonded in a body-centered cubic geometry to four Ba and four Hg atoms. All Hg–Hg bond lengths are 3.04 Å. In the sixth Hg site, Hg is bonded in a 10-coordinate geometry to four Ba and six Hg atoms. In the seventh Hg site, Hg is bonded in a 4-coordinate geometry to three Ba and three Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg8Br3O4 by Materials Project

Hg8O4Br3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent Hg+1.38+ sites. In the first Hg+1.38+ site, Hg+1.38+ is bonded in a distorted single-bond geometry to one O2- and two equivalent Br1- atoms. The Hg–O bond length is 2.20 Å. There are one shorter (3.14 Å) and one longer (3.50 Å) Hg–Br bond lengths. In the second Hg+1.38+ site, Hg+1.38+ is bonded in a distorted L-shaped geometry to two equivalent O2- and one Br1- atom. There are one shorter (2.21 Å) and one longer (2.65 Å) Hg–O bond lengths. The Hg–Br bond length is 3.24 Å. In the third Hg+1.38+ site, Hg+1.38+ is bonded in a distorted single-bond geometry to one O2- and four Br1- atoms. The Hg–O bond length is 2.27 Å. There are a spread of Hg–Br bond distances ranging from 3.16–3.35 Å. In the fourth Hg+1.38+ site, Hg+1.38+ is bonded in a distorted single-bond geometry to one O2- and two Br1- atoms. The Hg–O bond length is 2.19 Å. There are one shorter (3.10 Å) and one longer (3.16 Å) Hg–Br bond lengths. In the fifth Hg+1.38+ site, Hg+1.38+ is bonded in a 2-coordinate geometry to two O2- and three Br1- atoms. There are one shorter (2.27 Å) and one longer (2.59 Å) Hg–O bond lengths. There are a spread of Hg–Br bond distances ranging from 3.44–3.54 Å. In the sixth Hg+1.38+ site, Hg+1.38+ is bonded in a 4-coordinate geometry to four O2- and two Br1- atoms. There are a spread of Hg–O bond distances ranging from 2.15–2.60 Å. There are one shorter (3.33 Å) and one longer (3.36 Å) Hg–Br bond lengths. In the seventh Hg+1.38+ site, Hg+1.38+ is bonded in a linear geometry to two O2- and four Br1- atoms. Both Hg–O bond lengths are 2.08 Å. There are a spread of Hg–Br bond distances ranging from 3.31–3.66 Å. In the eighth Hg+1.38+ site, Hg+1.38+ is bonded in a 5-coordinate geometry to three O2- and two Br1- atoms. There are a spread of Hg–O bond distances ranging from 2.09–2.63 Å. There are one shorter (3.20 Å) and one longer (3.21 Å) Hg–Br bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Hg+1.38+ atoms to form distorted edge-sharing OHg4 tetrahedra. In the second O2- site, O2- is bonded to four Hg+1.38+ atoms to form a mixture of edge and corner-sharing OHg4 tetrahedra. In the third O2- site, O2- is bonded to four Hg+1.38+ atoms to form a mixture of distorted edge and corner-sharing OHg4 tetrahedra. In the fourth O2- site, O2- is bonded to four Hg+1.38+ atoms to form a mixture of distorted edge and corner-sharing OHg4 tetrahedra. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to six Hg+1.38+ atoms. In the second Br1- site, Br1- is bonded in a 7-coordinate geometry to seven Hg+1.38+ atoms. In the third Br1- site, Br1- is bonded in a 7-coordinate geometry to seven Hg+1.38+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg2ClO by Materials Project

Hg2OCl crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one Hg2OCl ribbon oriented in the (1, 2, 1) direction. there are eight inequivalent Hg+1.50+ sites. In the first Hg+1.50+ site, Hg+1.50+ is bonded in a distorted L-shaped geometry to one O2- and one Cl1- atom. The Hg–O bond length is 2.56 Å. The Hg–Cl bond length is 2.48 Å. In the second Hg+1.50+ site, Hg+1.50+ is bonded in a distorted L-shaped geometry to one O2- and one Cl1- atom. The Hg–O bond length is 2.54 Å. The Hg–Cl bond length is 2.47 Å. In the third Hg+1.50+ site, Hg+1.50+ is bonded in a distorted linear geometry to two O2- atoms. There are one shorter (2.05 Å) and one longer (2.06 Å) Hg–O bond lengths. In the fourth Hg+1.50+ site, Hg+1.50+ is bonded in a distorted linear geometry to two O2- atoms. There are one shorter (2.05 Å) and one longer (2.06 Å) Hg–O bond lengths. In the fifth Hg+1.50+ site, Hg+1.50+ is bonded in a linear geometry to two O2- atoms. Both Hg–O bond lengths are 2.04 Å. In the sixth Hg+1.50+ site, Hg+1.50+ is bonded in a distorted L-shaped geometry to one O2- and one Cl1- atom. The Hg–O bond length is 2.55 Å. The Hg–Cl bond length is 2.48 Å. In the seventh Hg+1.50+ site, Hg+1.50+ is bonded in a distorted L-shaped geometry to one O2- and one Cl1- atom. The Hg–O bond length is 2.53 Å. The Hg–Cl bond length is 2.47 Å. In the eighth Hg+1.50+ site, Hg+1.50+ is bonded in a linear geometry to two O2- atoms. Both Hg–O bond lengths are 2.04 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Hg+1.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Hg+1.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Hg+1.50+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Hg+1.50+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Hg+1.50+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Hg+1.50+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Hg+1.50+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Hg+1.50+ atom.

36 MATERIALS SCIENCE↗