Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Hg”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
NASA NTRS1961

Friction, Wear, and Evaporation Rates of Various Materials in Vacuum to 10(exp -7) mm Hg

The requirements for bearings and seals to operate in the environment of space dictate a new area for lubrication research. The low ambient pressures encountered in space can be expected to influence the behavior of oil, grease, and solid-film lubricants. The property of these materials most significantly affected by low ambient pressures is the evaporation rate. Various investigators have therefore measured the evaporation rates of oils and greases in vacuum as one method of establishing their relative merit for space applications (1-3). The results of this work have given some indication as to the oils and greases with the greatest stability at reduced ambient pressures. Only limited experimental work, however, has been reported in the literature for inorganic solids and soft metals which have potential use as solid lubricant films or coatings for hard alloy substrates [e.g. Reference ( 4 )]. In general, the evaporation rates of these materials would be lower than those of oils and greases. These films might therefore be very attractive as lubricants for high vacuum service.

Buckley, Donald H.↗
DOE OSTI2020

Materials Data on Ag2Hg3 by Materials Project

Ag2Hg3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Ag sites. In the first Ag site, Ag is bonded in a 12-coordinate geometry to three Ag and nine Hg atoms. There are a spread of Ag–Ag bond distances ranging from 3.07–3.12 Å. There are a spread of Ag–Hg bond distances ranging from 2.98–3.43 Å. In the second Ag site, Ag is bonded in a 11-coordinate geometry to three Ag and eight Hg atoms. There are a spread of Ag–Ag bond distances ranging from 2.98–3.24 Å. There are a spread of Ag–Hg bond distances ranging from 2.97–3.27 Å. In the third Ag site, Ag is bonded in a 12-coordinate geometry to three Ag and nine Hg atoms. There are one shorter (2.94 Å) and one longer (3.09 Å) Ag–Ag bond lengths. There are a spread of Ag–Hg bond distances ranging from 2.94–3.47 Å. In the fourth Ag site, Ag is bonded in a 10-coordinate geometry to three Ag and seven Hg atoms. There are one shorter (3.07 Å) and one longer (3.20 Å) Ag–Ag bond lengths. There are a spread of Ag–Hg bond distances ranging from 2.90–3.25 Å. In the fifth Ag site, Ag is bonded in a 10-coordinate geometry to three Ag and seven Hg atoms. There are one shorter (3.07 Å) and one longer (3.13 Å) Ag–Ag bond lengths. There are a spread of Ag–Hg bond distances ranging from 2.91–3.15 Å. In the sixth Ag site, Ag is bonded in a 11-coordinate geometry to three Ag and eight Hg atoms. The Ag–Ag bond length is 3.09 Å. There are a spread of Ag–Hg bond distances ranging from 2.90–3.20 Å. In the seventh Ag site, Ag is bonded in a 11-coordinate geometry to three Ag and eight Hg atoms. The Ag–Ag bond length is 3.15 Å. There are a spread of Ag–Hg bond distances ranging from 2.93–3.22 Å. In the eighth Ag site, Ag is bonded in a 11-coordinate geometry to three Ag and eight Hg atoms. There are one shorter (3.12 Å) and one longer (3.15 Å) Ag–Ag bond lengths. There are a spread of Ag–Hg bond distances ranging from 2.92–3.14 Å. In the ninth Ag site, Ag is bonded in a 12-coordinate geometry to three Ag and nine Hg atoms. There are one shorter (3.05 Å) and one longer (3.16 Å) Ag–Ag bond lengths. There are a spread of Ag–Hg bond distances ranging from 3.00–3.28 Å. In the tenth Ag site, Ag is bonded in a 11-coordinate geometry to three Ag and eight Hg atoms. There are one shorter (2.96 Å) and one longer (3.09 Å) Ag–Ag bond lengths. There are a spread of Ag–Hg bond distances ranging from 2.93–3.29 Å. In the eleventh Ag site, Ag is bonded in a 11-coordinate geometry to three Ag and eight Hg atoms. The Ag–Ag bond length is 3.14 Å. There are a spread of Ag–Hg bond distances ranging from 2.95–3.29 Å. In the twelfth Ag site, Ag is bonded in a 11-coordinate geometry to three Ag and eight Hg atoms. The Ag–Ag bond length is 3.00 Å. There are a spread of Ag–Hg bond distances ranging from 2.93–3.21 Å. In the thirteenth Ag site, Ag is bonded in a 12-coordinate geometry to three Ag and eight Hg atoms. The Ag–Ag bond length is 3.09 Å. There are a spread of Ag–Hg bond distances ranging from 2.93–3.44 Å. In the fourteenth Ag site, Ag is bonded in a 11-coordinate geometry to three Ag and eight Hg atoms. There are one shorter (2.98 Å) and one longer (3.27 Å) Ag–Ag bond lengths. There are a spread of Ag–Hg bond distances ranging from 2.93–3.32 Å. In the fifteenth Ag site, Ag is bonded in a 12-coordinate geometry to three Ag and nine Hg atoms. The Ag–Ag bond length is 3.11 Å. There are a spread of Ag–Hg bond distances ranging from 2.91–3.51 Å. In the sixteenth Ag site, Ag is bonded in a 12-coordinate geometry to three Ag and nine Hg atoms. The Ag–Ag bond length is 3.17 Å. There are a spread of Ag–Hg bond distances ranging from 2.98–3.40 Å. In the seventeenth Ag site, Ag is bonded in a 11-coordinate geometry to three Ag and eight Hg atoms. The Ag–Ag bond length is 3.12 Å. There are a spread of Ag–Hg bond distances ranging from 2.92–3.25 Å. In the eighteenth Ag site, Ag is bonded in a 12-coordinate geometry to three Ag and nine Hg atoms. The Ag–Ag bond length is 3.09 Å. There are a spread of Ag–Hg bond distances ranging from 2.98–3.26 Å. In the nineteenth Ag site, Ag is bonded in a 10-coordinate geometry to three Ag and seven Hg atoms. The Ag–Ag bond length is 2.97 Å. There are a spread of Ag–Hg bond distances ranging from 2.89–3.19 Å. In the twentieth Ag site, Ag is bonded in a 11-coordinate geometry to three Ag and eight Hg atoms. There are a spread of Ag–Hg bond distances ranging from 2.94–3.32 Å. There are thirty inequivalent Hg sites. In the first Hg site, Hg is bonded in a 9-coordinate geometry to six Ag and three Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.07–3.19 Å. In the second Hg site, Hg is bonded in a 10-coordinate geometry to five Ag and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.96–3.17 Å. In the third Hg site, Hg is bonded in a 9-coordinate geometry to six Ag and three Hg atoms. There are one shorter (3.08 Å) and one longer (3.13 Å) Hg–Hg bond lengths. In the fourth Hg site, Hg is bonded in a 10-coordinate geometry to five Ag and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.08–3.24 Å. In the fifth Hg site, Hg is bonded in a 10-coordinate geometry to five Ag and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.01–3.12 Å. In the sixth Hg site, Hg is bonded in a 8-coordinate geometry to five Ag and three Hg atoms. There are one shorter (3.03 Å) and one longer (3.06 Å) Hg–Hg bond lengths. In the seventh Hg site, Hg is bonded in a 10-coordinate geometry to five Ag and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.01–3.26 Å. In the eighth Hg site, Hg is bonded in a 10-coordinate geometry to five Ag and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.01–3.27 Å. In the ninth Hg site, Hg is bonded in a 10-coordinate geometry to five Ag and five Hg atoms. There are one shorter (3.00 Å) and one longer (3.16 Å) Hg–Hg bond lengths. In the tenth Hg site, Hg is bonded in a 9-coordinate geometry to five Ag and four Hg atoms. The Hg–Hg bond length is 3.02 Å. In the eleventh Hg site, Hg is bonded in a 10-coordinate geometry to five Ag and five Hg atoms. The Hg–Hg bond length is 3.15 Å. In the twelfth Hg site, Hg is bonded in a 9-coordinate geometry to six Ag and three Hg atoms. The Hg–Hg bond length is 3.08 Å. In the thirteenth Hg site, Hg is bonded in a 8-coordinate geometry to six Ag and two Hg atoms. The Hg–Hg bond length is 3.07 Å. In the fourteenth Hg site, Hg is bonded in a 9-coordinate geometry to six Ag and three Hg atoms. The Hg–Hg bond length is 3.14 Å. In the fifteenth Hg site, Hg is bonded in a 11-coordinate geometry to five Ag and six Hg atoms. The Hg–Hg bond length is 3.31 Å. In the sixteenth Hg site, Hg is bonded in a 10-coordinate geometry to five Ag and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.09–3.15 Å. In the seventeenth Hg site, Hg is bonded in a 12-coordinate geometry to five Ag and six Hg atoms. The Hg–Hg bond length is 3.04 Å. In the eighteenth Hg site, Hg is bonded in a 9-coordinate geometry to six Ag and three Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.01–3.14 Å. In the nineteenth Hg site, Hg is bonded in a 8-coordinate geometry to six Ag and two Hg atoms. The Hg–Hg bond length is 3.04 Å. In the twentieth Hg site, Hg is bonded in a 9-coordinate geometry to six Ag and three Hg atoms. There are one shorter (3.05 Å) and one longer (3.09 Å) Hg–Hg bond lengths. In the twenty-first Hg site, Hg is bonded in a 12-coordinate geometry to six Ag and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.05–3.24 Å. In the twenty-second Hg site, Hg is bonded in a 10-coordinate geometry to five Ag and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.96–3.11 Å. In the twenty-third Hg site, Hg is bonded in a 9-coordinate geometry to five Ag and four Hg atoms. There are one shorter (3.06 Å) and one longer (3.13 Å) Hg–Hg bond lengths. In the twenty-fourth Hg site, Hg is bonded in a 10-coordinate geometry to five Ag and five Hg atoms. There are one shorter (3.07 Å) and one longer (3.09 Å) Hg–Hg bond lengths. In the twenty-fifth Hg site, Hg is bonded in a 10-coordinate geometry to five Ag and five Hg atoms. In the twenty-sixth Hg site, Hg is bonded in a 10-coordinate geometry to six Ag and four Hg atoms. In the twenty-seventh Hg site, Hg is bonded in a 10-coordinate geometry to five Ag and five Hg atoms. The Hg–Hg bond length is 3.06 Å. In the twenty-eighth Hg site, Hg is bonded in a 9-coordinate geometry to six Ag and three Hg atoms. The Hg–Hg bond length is 3.07 Å. In the twenty-ninth Hg site, Hg is bonded in a 10-coordinate geometry to six Ag and four Hg atoms. In the thirtieth Hg site, Hg is bonded in a 10-coordinate geometry to six Ag and five Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K7Hg31 by Materials Project

K7Hg31 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to fourteen Hg atoms. There are a spread of K–Hg bond distances ranging from 3.72–4.02 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight Hg atoms. There are a spread of K–Hg bond distances ranging from 3.67–3.69 Å. In the third K site, K is bonded in a 2-coordinate geometry to fourteen Hg atoms. There are a spread of K–Hg bond distances ranging from 3.45–4.00 Å. In the fourth K site, K is bonded in a 2-coordinate geometry to fourteen Hg atoms. There are a spread of K–Hg bond distances ranging from 3.45–4.00 Å. In the fifth K site, K is bonded in a 10-coordinate geometry to fourteen Hg atoms. There are a spread of K–Hg bond distances ranging from 3.46–3.99 Å. In the sixth K site, K is bonded in a 12-coordinate geometry to fifteen Hg atoms. There are a spread of K–Hg bond distances ranging from 3.63–3.83 Å. There are twenty inequivalent Hg sites. In the first Hg site, Hg is bonded in a 6-coordinate geometry to two equivalent K and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.10–3.35 Å. In the second Hg site, Hg is bonded in a 6-coordinate geometry to two equivalent K and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.09–3.34 Å. In the third Hg site, Hg is bonded in a 6-coordinate geometry to two equivalent K and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.09–3.34 Å. In the fourth Hg site, Hg is bonded in a 6-coordinate geometry to two equivalent K and six Hg atoms. There are two shorter (3.17 Å) and two longer (3.34 Å) Hg–Hg bond lengths. In the fifth Hg site, Hg is bonded in a 6-coordinate geometry to two equivalent K and six Hg atoms. There are two shorter (3.17 Å) and two longer (3.35 Å) Hg–Hg bond lengths. In the sixth Hg site, Hg is bonded in a 6-coordinate geometry to two equivalent K and six Hg atoms. There are two shorter (3.18 Å) and two longer (3.34 Å) Hg–Hg bond lengths. In the seventh Hg site, Hg is bonded in a 3-coordinate geometry to three K and four Hg atoms. There are one shorter (3.34 Å) and one longer (3.36 Å) Hg–Hg bond lengths. In the eighth Hg site, Hg is bonded in a 3-coordinate geometry to three K and four Hg atoms. There are one shorter (3.34 Å) and one longer (3.36 Å) Hg–Hg bond lengths. In the ninth Hg site, Hg is bonded in a 3-coordinate geometry to three K and four Hg atoms. Both Hg–Hg bond lengths are 3.37 Å. In the tenth Hg site, Hg is bonded in a 10-coordinate geometry to four K and six Hg atoms. There are one shorter (3.05 Å) and one longer (3.07 Å) Hg–Hg bond lengths. In the eleventh Hg site, Hg is bonded in a 10-coordinate geometry to four K and six Hg atoms. There are one shorter (3.05 Å) and one longer (3.07 Å) Hg–Hg bond lengths. In the twelfth Hg site, Hg is bonded in a 10-coordinate geometry to four K and six Hg atoms. There are one shorter (3.04 Å) and one longer (3.06 Å) Hg–Hg bond lengths. In the thirteenth Hg site, Hg is bonded in a 4-coordinate geometry to three K and one Hg atom. The Hg–Hg bond length is 3.17 Å. In the fourteenth Hg site, Hg is bonded in a 4-coordinate geometry to three K and one Hg atom. The Hg–Hg bond length is 3.16 Å. In the fifteenth Hg site, Hg is bonded in a 4-coordinate geometry to three K and one Hg atom. The Hg–Hg bond length is 3.17 Å. In the sixteenth Hg site, Hg is bonded in a body-centered cubic geometry to four K and four Hg atoms. The Hg–Hg bond length is 2.94 Å. In the seventeenth Hg site, Hg is bonded in a distorted body-centered cubic geometry to four K and four Hg atoms. The Hg–Hg bond length is 3.03 Å. In the eighteenth Hg site, Hg is bonded in a 4-coordinate geometry to two equivalent K and two equivalent Hg atoms. In the nineteenth Hg site, Hg is bonded in a 4-coordinate geometry to two equivalent K and two equivalent Hg atoms. In the twentieth Hg site, Hg is bonded in a 6-coordinate geometry to two equivalent K and two equivalent Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Hg20 by Materials Project

Rb3Hg20 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight Hg atoms. All Rb–Hg bond lengths are 4.09 Å. There are nineteen inequivalent Hg sites. In the first Hg site, Hg is bonded in a 9-coordinate geometry to three equivalent Rb and six Hg atoms. All Hg–Hg bond lengths are 3.20 Å. In the second Hg site, Hg is bonded in a distorted body-centered cubic geometry to four equivalent Rb and four equivalent Hg atoms. All Hg–Hg bond lengths are 3.11 Å. In the third Hg site, Hg is bonded in a distorted body-centered cubic geometry to four equivalent Rb and four equivalent Hg atoms. All Hg–Hg bond lengths are 3.11 Å. In the fourth Hg site, Hg is bonded in a 4-coordinate geometry to five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.07–3.36 Å. In the fifth Hg site, Hg is bonded in a 9-coordinate geometry to three equivalent Rb and six Hg atoms. All Hg–Hg bond lengths are 3.20 Å. In the sixth Hg site, Hg is bonded in a 4-coordinate geometry to five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.11–3.36 Å. In the seventh Hg site, Hg is bonded in a distorted body-centered cubic geometry to four equivalent Rb and four equivalent Hg atoms. All Hg–Rb bond lengths are 4.09 Å. All Hg–Hg bond lengths are 3.11 Å. In the eighth Hg site, Hg is bonded in a distorted body-centered cubic geometry to four equivalent Rb and four equivalent Hg atoms. In the ninth Hg site, Hg is bonded in a cuboctahedral geometry to twelve Hg atoms. All Hg–Hg bond lengths are 3.36 Å. In the tenth Hg site, Hg is bonded in a 9-coordinate geometry to three equivalent Rb and six Hg atoms. All Hg–Rb bond lengths are 4.09 Å. All Hg–Hg bond lengths are 3.20 Å. In the eleventh Hg site, Hg is bonded in a 9-coordinate geometry to three equivalent Rb and six Hg atoms. Both Hg–Hg bond lengths are 3.20 Å. In the twelfth Hg site, Hg is bonded in a distorted body-centered cubic geometry to four equivalent Rb and four equivalent Hg atoms. All Hg–Rb bond lengths are 4.09 Å. All Hg–Hg bond lengths are 3.11 Å. In the thirteenth Hg site, Hg is bonded in a 9-coordinate geometry to three equivalent Rb and six equivalent Hg atoms. All Hg–Rb bond lengths are 4.09 Å. All Hg–Hg bond lengths are 3.20 Å. In the fourteenth Hg site, Hg is bonded in a 9-coordinate geometry to three equivalent Rb and six Hg atoms. All Hg–Rb bond lengths are 4.09 Å. All Hg–Hg bond lengths are 3.20 Å. In the fifteenth Hg site, Hg is bonded in a distorted body-centered cubic geometry to four equivalent Rb and four equivalent Hg atoms. In the sixteenth Hg site, Hg is bonded in a 4-coordinate geometry to five Hg atoms. The Hg–Hg bond length is 3.07 Å. In the seventeenth Hg site, Hg is bonded in a 9-coordinate geometry to three equivalent Rb and six Hg atoms. All Hg–Rb bond lengths are 4.09 Å. All Hg–Hg bond lengths are 3.20 Å. In the eighteenth Hg site, Hg is bonded in a 9-coordinate geometry to three equivalent Rb and six equivalent Hg atoms. In the nineteenth Hg site, Hg is bonded in a cuboctahedral geometry to twelve Hg atoms. All Hg–Hg bond lengths are 3.36 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrHg8 by Materials Project

SrHg8 is Magnesium tetraboride-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 11-coordinate geometry to fourteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.67–3.88 Å. In the second Sr site, Sr is bonded in a 1-coordinate geometry to sixteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.42–3.99 Å. There are sixteen inequivalent Hg sites. In the first Hg site, Hg is bonded in a 9-coordinate geometry to two equivalent Sr and seven Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.01–3.36 Å. In the second Hg site, Hg is bonded in a 8-coordinate geometry to two equivalent Sr and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.98–3.31 Å. In the third Hg site, Hg is bonded in a 8-coordinate geometry to three Sr and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.96–3.27 Å. In the fourth Hg site, Hg is bonded in a 8-coordinate geometry to three equivalent Sr and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.03–3.20 Å. In the fifth Hg site, Hg is bonded in a 5-coordinate geometry to seven Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.03–3.37 Å. In the sixth Hg site, Hg is bonded in a 1-coordinate geometry to one Sr and four Hg atoms. Both Hg–Hg bond lengths are 3.28 Å. In the seventh Hg site, Hg is bonded in a 6-coordinate geometry to three Sr and five Hg atoms. There are one shorter (3.00 Å) and two longer (3.29 Å) Hg–Hg bond lengths. In the eighth Hg site, Hg is bonded in a 2-coordinate geometry to six Hg atoms. There are two shorter (3.31 Å) and two longer (3.37 Å) Hg–Hg bond lengths. In the ninth Hg site, Hg is bonded in a 7-coordinate geometry to three equivalent Sr and five Hg atoms. There are one shorter (3.05 Å) and one longer (3.18 Å) Hg–Hg bond lengths. In the tenth Hg site, Hg is bonded in a 8-coordinate geometry to three Sr and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.95–3.19 Å. In the eleventh Hg site, Hg is bonded in a 1-coordinate geometry to one Sr and four Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.03–3.20 Å. In the twelfth Hg site, Hg is bonded in a 10-coordinate geometry to two equivalent Sr and eight Hg atoms. The Hg–Hg bond length is 3.33 Å. In the thirteenth Hg site, Hg is bonded in a 9-coordinate geometry to two equivalent Sr and seven Hg atoms. The Hg–Hg bond length is 3.00 Å. In the fourteenth Hg site, Hg is bonded in a 2-coordinate geometry to nine Hg atoms. In the fifteenth Hg site, Hg is bonded in a 10-coordinate geometry to two equivalent Sr and eight Hg atoms. In the sixteenth Hg site, Hg is bonded in a 6-coordinate geometry to three Sr and three Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg12SbBr(ClO3)2 by Materials Project

Hg12SbBr(O3Cl)2 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are twelve inequivalent Hg+1.50+ sites. In the first Hg+1.50+ site, Hg+1.50+ is bonded in a 1-coordinate geometry to two equivalent O2- and one Br1- atom. There are one shorter (2.27 Å) and one longer (2.66 Å) Hg–O bond lengths. The Hg–Br bond length is 3.13 Å. In the second Hg+1.50+ site, Hg+1.50+ is bonded in a 1-coordinate geometry to one Hg+1.50+, one O2-, and one Cl1- atom. The Hg–Hg bond length is 2.66 Å. The Hg–O bond length is 2.24 Å. The Hg–Cl bond length is 2.83 Å. In the third Hg+1.50+ site, Hg+1.50+ is bonded in a distorted single-bond geometry to one O2-, one Br1-, and one Cl1- atom. The Hg–O bond length is 2.25 Å. The Hg–Br bond length is 3.13 Å. The Hg–Cl bond length is 3.21 Å. In the fourth Hg+1.50+ site, Hg+1.50+ is bonded in a 1-coordinate geometry to one Hg+1.50+, one O2-, and one Cl1- atom. The Hg–Hg bond length is 2.65 Å. The Hg–O bond length is 2.28 Å. The Hg–Cl bond length is 2.79 Å. In the fifth Hg+1.50+ site, Hg+1.50+ is bonded in a single-bond geometry to one Hg+1.50+ and one O2- atom. The Hg–Hg bond length is 2.68 Å. The Hg–O bond length is 2.26 Å. In the sixth Hg+1.50+ site, Hg+1.50+ is bonded in a 4-coordinate geometry to one Hg+1.50+, two equivalent O2-, and one Br1- atom. There are one shorter (2.29 Å) and one longer (2.64 Å) Hg–O bond lengths. The Hg–Br bond length is 3.34 Å. In the seventh Hg+1.50+ site, Hg+1.50+ is bonded in a 1-coordinate geometry to one Hg+1.50+, one O2-, and one Cl1- atom. The Hg–Hg bond length is 2.68 Å. The Hg–O bond length is 2.28 Å. The Hg–Cl bond length is 2.81 Å. In the eighth Hg+1.50+ site, Hg+1.50+ is bonded in a 1-coordinate geometry to one O2- and one Cl1- atom. The Hg–O bond length is 2.25 Å. The Hg–Cl bond length is 2.84 Å. In the ninth Hg+1.50+ site, Hg+1.50+ is bonded in a single-bond geometry to one O2- atom. The Hg–O bond length is 2.23 Å. In the tenth Hg+1.50+ site, Hg+1.50+ is bonded in a 4-coordinate geometry to one Hg+1.50+, two equivalent O2-, and one Br1- atom. There are one shorter (2.33 Å) and one longer (2.61 Å) Hg–O bond lengths. The Hg–Br bond length is 3.37 Å. In the eleventh Hg+1.50+ site, Hg+1.50+ is bonded in a 1-coordinate geometry to one Hg+1.50+, two equivalent O2-, one Br1-, and one Cl1- atom. There are one shorter (2.25 Å) and one longer (2.74 Å) Hg–O bond lengths. The Hg–Br bond length is 3.39 Å. The Hg–Cl bond length is 3.32 Å. In the twelfth Hg+1.50+ site, Hg+1.50+ is bonded in a 1-coordinate geometry to one Hg+1.50+, two equivalent O2-, one Br1-, and one Cl1- atom. There are one shorter (2.30 Å) and one longer (2.70 Å) Hg–O bond lengths. The Hg–Br bond length is 3.07 Å. The Hg–Cl bond length is 3.50 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.04 Å) and three longer (2.07 Å) Sb–O bond lengths. In the second Sb3- site, Sb3- is bonded in an octahedral geometry to six O2- atoms. All Sb–O bond lengths are 2.05 Å. In the third Sb3- site, Sb3- is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.04 Å) and three longer (2.07 Å) Sb–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Hg+1.50+ and one Sb3- atom to form distorted edge-sharing OHg3Sb tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Hg+1.50+ and one Sb3- atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Hg+1.50+ and one Sb3- atom. In the fourth O2- site, O2- is bonded to three Hg+1.50+ and one Sb3- atom to form distorted edge-sharing OHg3Sb tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Hg+1.50+ and one Sb3- atom. In the sixth O2- site, O2- is bonded to three Hg+1.50+ and one Sb3- atom to form distorted edge-sharing OHg3Sb tetrahedra. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to six Hg+1.50+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to six Hg+1.50+ atoms. In the third Br1- site, Br1- is bonded in a 6-coordinate geometry to six Hg+1.50+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to three Hg+1.50+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Hg+1.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr11Hg54 by Materials Project

Sr11Hg54 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 1-coordinate geometry to thirteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.32–3.74 Å. In the second Sr site, Sr is bonded in a 9-coordinate geometry to nine Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.26–3.52 Å. In the third Sr site, Sr is bonded in a 1-coordinate geometry to fourteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.34–3.71 Å. In the fourth Sr site, Sr is bonded in a 1-coordinate geometry to fifteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.46–3.76 Å. There are fourteen inequivalent Hg sites. In the first Hg site, Hg is bonded in a 9-coordinate geometry to three equivalent Sr and six equivalent Hg atoms. All Hg–Hg bond lengths are 3.11 Å. In the second Hg site, Hg is bonded in a 1-coordinate geometry to three Sr and three Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.98–3.29 Å. In the third Hg site, Hg is bonded in a 2-coordinate geometry to two Sr and three Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.18–3.28 Å. In the fourth Hg site, Hg is bonded in a 9-coordinate geometry to three Sr and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.02–3.36 Å. In the fifth Hg site, Hg is bonded in a 10-coordinate geometry to three equivalent Sr and seven Hg atoms. The Hg–Hg bond length is 3.26 Å. In the sixth Hg site, Hg is bonded in a 7-coordinate geometry to three Sr and four Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.95–3.19 Å. In the seventh Hg site, Hg is bonded in a 1-coordinate geometry to one Sr and three Hg atoms. There are one shorter (3.09 Å) and two longer (3.35 Å) Hg–Hg bond lengths. In the eighth Hg site, Hg is bonded in a 2-coordinate geometry to two Sr and two equivalent Hg atoms. Both Hg–Hg bond lengths are 3.15 Å. In the ninth Hg site, Hg is bonded in a distorted hexagonal planar geometry to three equivalent Sr and three equivalent Hg atoms. All Hg–Hg bond lengths are 3.04 Å. In the tenth Hg site, Hg is bonded in a 1-coordinate geometry to one Sr and two equivalent Hg atoms. In the eleventh Hg site, Hg is bonded in a 8-coordinate geometry to four Sr and four Hg atoms. There are one shorter (3.04 Å) and one longer (3.15 Å) Hg–Hg bond lengths. In the twelfth Hg site, Hg is bonded in a 9-coordinate geometry to nine Hg atoms. In the thirteenth Hg site, Hg is bonded in a 9-coordinate geometry to three Sr and four Hg atoms. The Hg–Hg bond length is 3.18 Å. In the fourteenth Hg site, Hg is bonded in a 10-coordinate geometry to three Sr and seven Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr14Hg51 by Materials Project

Sr14Hg51 is beta Plutonium-derived structured and crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are five inequivalent Sr sites. In the first Sr site, Sr is bonded in a 8-coordinate geometry to fourteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.41–3.79 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to fourteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.42–3.74 Å. In the third Sr site, Sr is bonded in a 2-coordinate geometry to thirteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.40–3.61 Å. In the fourth Sr site, Sr is bonded in a 12-coordinate geometry to fourteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.34–3.69 Å. In the fifth Sr site, Sr is bonded in a 6-coordinate geometry to fifteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.49–3.63 Å. There are thirteen inequivalent Hg sites. In the first Hg site, Hg is bonded in a distorted trigonal planar geometry to three equivalent Sr and eight Hg atoms. There are six shorter (3.23 Å) and two longer (3.24 Å) Hg–Hg bond lengths. In the second Hg site, Hg is bonded in a 3-coordinate geometry to three equivalent Sr and eight Hg atoms. There are two shorter (3.19 Å) and six longer (3.21 Å) Hg–Hg bond lengths. In the third Hg site, Hg is bonded in a 4-coordinate geometry to four Sr and four Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.12–3.38 Å. In the fourth Hg site, Hg is bonded in a 4-coordinate geometry to four Sr and two Hg atoms. There are one shorter (3.16 Å) and one longer (3.18 Å) Hg–Hg bond lengths. In the fifth Hg site, Hg is bonded in a 3-coordinate geometry to three equivalent Sr and four Hg atoms. All Hg–Hg bond lengths are 3.32 Å. In the sixth Hg site, Hg is bonded in a 11-coordinate geometry to four Sr and seven Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.06–3.32 Å. In the seventh Hg site, Hg is bonded in a 2-coordinate geometry to four Sr and four Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.06–3.32 Å. In the eighth Hg site, Hg is bonded in a 10-coordinate geometry to four Sr and six Hg atoms. There are one shorter (3.04 Å) and one longer (3.29 Å) Hg–Hg bond lengths. In the ninth Hg site, Hg is bonded in a 3-coordinate geometry to four Sr and four Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.24–3.35 Å. In the tenth Hg site, Hg is bonded to four Sr and eight Hg atoms to form distorted face-sharing HgSr4Hg8 cuboctahedra. There are one shorter (2.99 Å) and one longer (3.01 Å) Hg–Hg bond lengths. In the eleventh Hg site, Hg is bonded in a 3-coordinate geometry to three equivalent Sr and seven Hg atoms. In the twelfth Hg site, Hg is bonded in a 12-coordinate geometry to four Sr and eight Hg atoms. In the thirteenth Hg site, Hg is bonded in a 1-coordinate geometry to three Sr and six Hg atoms. Both Hg–Hg bond lengths are 2.97 Å.

36 MATERIALS SCIENCE↗
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↗