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 919 records · Page 51

Materials Data on SrHg by Materials Project

SrHg is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Sr–Hg bond lengths are 3.49 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Sr atoms.

36 MATERIALS SCIENCE↗

Materials Data on Hg9(PO4)4 by Materials Project

Hg9(PO4)4 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.19–2.67 Å. In the second Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.25–2.53 Å. In the third Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.31–2.52 Å. There are two inequivalent P+3.50+ sites. In the first P+3.50+ site, P+3.50+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P+3.50+ site, P+3.50+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.52 Å) and three longer (1.59 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Hg2+ and one P+3.50+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Hg2+ and one P+3.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P+3.50+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Hg2+ and one P+3.50+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Hg2+ and one P+3.50+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and one P+3.50+ atom.

36 MATERIALS SCIENCE↗

Materials Data on Hg3Se3O10 by Materials Project

Hg3Se3O10 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Hg–O bond distances ranging from 2.33–2.92 Å. In the second Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Hg–O bond distances ranging from 2.28–3.03 Å. In the third Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Hg–O bond distances ranging from 2.28–2.86 Å. There are three inequivalent Se+4.67+ sites. In the first Se+4.67+ site, Se+4.67+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. All Se–O bond lengths are 1.75 Å. In the second Se+4.67+ site, Se+4.67+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.76 Å) Se–O bond length. In the third Se+4.67+ site, Se+4.67+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.71 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Hg2+ and one Se+4.67+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Hg2+ and one Se+4.67+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one Se+4.67+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Hg2+ and one Se+4.67+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Hg2+ and one Se+4.67+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Hg2+ and one Se+4.67+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Hg2+ and one Se+4.67+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Hg2+ and one Se+4.67+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to two equivalent Hg2+ and one Se+4.67+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one Se+4.67+ atom.

36 MATERIALS SCIENCE↗

Materials Data on Tl3Hg2S3ClO12 by Materials Project

Hg2Tl3S3O12Cl crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to five O2- atoms to form distorted HgO5 trigonal bipyramids that share corners with five SO4 tetrahedra. There are a spread of Hg–O bond distances ranging from 2.21–2.54 Å. In the second Hg2+ site, Hg2+ is bonded to four O2- and one Cl1- atom to form distorted HgClO4 trigonal bipyramids that share corners with four SO4 tetrahedra. There are a spread of Hg–O bond distances ranging from 2.15–2.87 Å. The Hg–Cl bond length is 2.35 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are a spread of Tl–O bond distances ranging from 2.90–3.57 Å. The Tl–Cl bond length is 3.53 Å. In the second Tl1+ site, Tl1+ is bonded in a 1-coordinate geometry to eight O2- and one Cl1- atom. There are a spread of Tl–O bond distances ranging from 2.78–3.44 Å. The Tl–Cl bond length is 3.40 Å. In the third Tl1+ site, Tl1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Tl–O bond distances ranging from 2.68–3.30 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three HgO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.48–1.55 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three HgO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three HgO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.46–1.55 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Hg2+, two Tl1+, and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Hg2+, one Tl1+, and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Tl1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Hg2+, two Tl1+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+, two Tl1+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+, one Tl1+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Tl1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+, two Tl1+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+, two Tl1+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Hg2+, two Tl1+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Hg2+, two Tl1+, and one S6+ atom. Cl1- is bonded in a distorted single-bond geometry to one Hg2+ and two Tl1+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on Hg3PO4 by Materials Project

Hg3PO4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Hg3PO4 sheet oriented in the (1, 0, 0) direction. there are three inequivalent Hg1+ sites. In the first Hg1+ site, Hg1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.37–2.47 Å. In the second Hg1+ site, Hg1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.25–2.79 Å. In the third Hg1+ site, Hg1+ is bonded in a 1-coordinate geometry to one O2- atom. The Hg–O bond length is 2.17 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Hg1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Hg1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Hg1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hg1+ and one P5+ atom.

36 MATERIALS SCIENCE↗

Materials Data on Tm2TlHg by Materials Project

Tm2HgTl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Tl atoms. All Tm–Hg bond lengths are 3.22 Å. All Tm–Tl bond lengths are 3.22 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Tm atoms. Tl is bonded in a body-centered cubic geometry to eight equivalent Tm atoms.

36 MATERIALS SCIENCE↗

Materials Data on Ce2ZnHg by Materials Project

Ce2HgZn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ce is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Zn atoms. All Ce–Hg bond lengths are 3.25 Å. All Ce–Zn bond lengths are 3.25 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Ce atoms. Zn is bonded in a body-centered cubic geometry to eight equivalent Ce atoms.

36 MATERIALS SCIENCE↗

Materials Data on Hg4Pt by Materials Project

PtHg4 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Pt is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Pt–Hg bond lengths are 2.77 Å. Hg is bonded in a distorted linear geometry to two equivalent Pt atoms.

36 MATERIALS SCIENCE↗

Materials Data on Pm2ZnHg by Materials Project

Pm2HgZn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Zn atoms. All Pm–Hg bond lengths are 3.25 Å. All Pm–Zn bond lengths are 3.25 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Pm atoms. Zn is bonded in a body-centered cubic geometry to eight equivalent Pm atoms.

36 MATERIALS SCIENCE↗

Materials Data on Re2(HgO2)5 by Materials Project

Re2(HgO2)5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Re5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.75 Å) and two longer (1.76 Å) Re–O bond length. There are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Hg–O bond distances ranging from 2.25–2.84 Å. In the second Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to one O2- atom. The Hg–O bond length is 2.21 Å. In the third Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.09–3.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Re5+ atom. In the second O2- site, O2- is bonded to four Hg2+ atoms to form a mixture of distorted edge and corner-sharing OHg4 tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Re5+ and two Hg2+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re5+ and one Hg2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Re5+ and one Hg2+ atom.

36 MATERIALS SCIENCE↗

Materials Data on HgO2 by Materials Project

HgO2 crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of four HgO2 ribbons oriented in the (1, 0, 0) direction. Hg is bonded in a linear geometry to two equivalent O atoms. Both Hg–O bond lengths are 2.13 Å. O is bonded in a 2-coordinate geometry to one Hg and one O atom. The O–O bond length is 1.48 Å.

36 MATERIALS SCIENCE↗

Materials Data on Hg3Se4O5 by Materials Project

(Hg3Se2)(Se2O5) crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of four selenium molecules and one Hg3Se2O5 framework. In the Hg3Se2O5 framework, there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.56–2.86 Å. In the second Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.55–2.91 Å. In the third Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.71–3.00 Å. There are two inequivalent Se1+ sites. In the first Se1+ site, Se1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.70 Å) and one longer (1.88 Å) Se–O bond length. In the second Se1+ site, Se1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.89 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Se1+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Hg2+ and one Se1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Hg2+ and one Se1+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Hg2+ and one Se1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one Se1+ atom.

36 MATERIALS SCIENCE↗

Materials Data on HgC2O2F3 by Materials Project

HgCO2CF3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of eight fluoroform molecules and one HgCO2 framework. In the HgCO2 framework, Hg1+ is bonded in a 1-coordinate geometry to one Hg1+ and four O2- atoms. The Hg–Hg bond length is 2.59 Å. There are a spread of Hg–O bond distances ranging from 2.23–2.94 Å. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Hg1+ and one C3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Hg1+ and one C3+ atom.

36 MATERIALS SCIENCE↗

Materials Data on Hg3(NO4)2 by Materials Project

Hg3(NO4)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Hg–O bond distances ranging from 2.11–2.94 Å. In the second Hg2+ site, Hg2+ is bonded to five O2- atoms to form distorted corner-sharing HgO5 trigonal bipyramids. There are a spread of Hg–O bond distances ranging from 2.09–2.78 Å. In the third Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Hg–O bond distances ranging from 2.12–2.96 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.26–1.28 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.27 Å) and one longer (1.28 Å) N–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Hg2+ and one N5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Hg2+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Hg2+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Hg2+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on KHg2S(ClO)3 by Materials Project

KHg2S(OCl)3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.00 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 7-coordinate geometry to two equivalent O2- and five Cl1- atoms. Both Hg–O bond lengths are 2.91 Å. There are a spread of Hg–Cl bond distances ranging from 2.32–3.48 Å. In the second Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to two equivalent Cl1- atoms. There are one shorter (2.42 Å) and one longer (3.24 Å) Hg–Cl bond lengths. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.47 Å) and two longer (1.49 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Hg2+, and one S4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one K1+ and one S4+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Hg2+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on HgCSNCl by Materials Project

HgCNSCl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hg2+ is bonded to two equivalent N3-, one S2-, and three equivalent Cl1- atoms to form distorted edge-sharing HgSN2Cl3 octahedra. Both Hg–N bond lengths are 2.84 Å. The Hg–S bond length is 2.42 Å. There are one shorter (2.39 Å) and two longer (3.22 Å) Hg–Cl bond lengths. C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.66 Å. N3- is bonded in a distorted single-bond geometry to two equivalent Hg2+ and one C4+ atom. S2- is bonded in a distorted T-shaped geometry to one Hg2+, one C4+, and one Cl1- atom. The S–Cl bond length is 3.47 Å. Cl1- is bonded in a distorted single-bond geometry to three equivalent Hg2+ and one S2- atom.

36 MATERIALS SCIENCE↗

Materials Data on Rb3Hg2S3ClO12 by Materials Project

Rb3Hg2S3O12Cl crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are a spread of Rb–O bond distances ranging from 2.97–3.52 Å. The Rb–Cl bond length is 3.53 Å. In the second Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to nine O2- and two equivalent Cl1- atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.62 Å. There are one shorter (3.78 Å) and one longer (3.85 Å) Rb–Cl bond lengths. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to eight O2- and one Cl1- atom. There are a spread of Rb–O bond distances ranging from 2.86–3.35 Å. The Rb–Cl bond length is 3.43 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to five O2- atoms to form distorted HgO5 trigonal bipyramids that share corners with five SO4 tetrahedra. There are a spread of Hg–O bond distances ranging from 2.18–2.57 Å. In the second Hg2+ site, Hg2+ is bonded to four O2- and one Cl1- atom to form distorted HgClO4 trigonal bipyramids that share corners with four SO4 tetrahedra. There are a spread of Hg–O bond distances ranging from 2.15–2.94 Å. The Hg–Cl bond length is 2.36 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three HgO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.56 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three HgO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.46–1.55 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three HgO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one Hg2+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one Hg2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Hg2+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one Hg2+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one Hg2+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Hg2+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to two Rb1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to three Rb1+, one Hg2+, and one S6+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Hg2+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Hg2+, and one S6+ atom. Cl1- is bonded in a distorted single-bond geometry to four Rb1+ and one Hg2+ atom.

36 MATERIALS SCIENCE↗

Materials Data on HgBr2 by Materials Project

HgBr2 is trigonal omega-like structured and crystallizes in the trigonal P3 space group. The structure is two-dimensional and consists of one HgBr2 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to six Br1- atoms to form edge-sharing HgBr6 octahedra. There are three shorter (2.81 Å) and three longer (2.94 Å) Hg–Br bond lengths. In the second Hg2+ site, Hg2+ is bonded to six Br1- atoms to form edge-sharing HgBr6 octahedra. There are three shorter (2.86 Å) and three longer (2.89 Å) Hg–Br bond lengths. In the third Hg2+ site, Hg2+ is bonded to six Br1- atoms to form edge-sharing HgBr6 octahedra. There are three shorter (2.82 Å) and three longer (2.93 Å) Hg–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Hg2+ atoms. In the second Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Hg2+ atoms.

36 MATERIALS SCIENCE↗