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10 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K3Hg11 by Materials Project

K3Hg11 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first 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 3.67–4.01 Å. In the second K site, K is bonded to twelve Hg atoms to form distorted face-sharing KHg12 cuboctahedra. There are four shorter (3.75 Å) and eight longer (4.04 Å) K–Hg bond lengths. There are four inequivalent Hg sites. In the first Hg site, Hg is bonded in a 7-coordinate geometry to three K and four Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.14–3.16 Å. In the second Hg site, Hg is bonded in a 10-coordinate geometry to five K and five Hg atoms. There are one shorter (3.06 Å) and one longer (3.16 Å) Hg–Hg bond lengths. In the third Hg site, Hg is bonded in a 4-coordinate geometry to two equivalent K and two equivalent Hg atoms. In the fourth Hg site, Hg is bonded in a 12-coordinate geometry to four equivalent K and four equivalent Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KHg by Materials Project

KHg is delta Molybdenum Boride-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to eight Hg atoms. There are a spread of K–Hg bond distances ranging from 3.61–4.08 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven Hg atoms. There are a spread of K–Hg bond distances ranging from 3.65–3.94 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a 9-coordinate geometry to seven K and two equivalent Hg atoms. There are one shorter (3.08 Å) and one longer (3.11 Å) Hg–Hg bond lengths. In the second Hg site, Hg is bonded in a 10-coordinate geometry to eight K and two equivalent Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KHg2 by Materials Project

KHg2 is Titanium Disilicide-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. K is bonded in a 10-coordinate geometry to twelve equivalent Hg atoms. There are a spread of K–Hg bond distances ranging from 3.69–3.99 Å. Hg is bonded in a 10-coordinate geometry to six equivalent K and four equivalent Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.12–3.23 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Hg7 by Materials Project

K2Hg7 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. K is bonded in a 12-coordinate geometry to twelve equivalent Hg atoms. There are a spread of K–Hg bond distances ranging from 3.73–3.82 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a distorted octahedral geometry to six equivalent Hg atoms. All Hg–Hg bond lengths are 3.13 Å. In the second Hg site, Hg is bonded in a 9-coordinate geometry to four equivalent K and five Hg atoms. There are two shorter (3.15 Å) and two longer (3.24 Å) Hg–Hg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Hg by Materials Project

(K)3Hg crystallizes in the tetragonal I4/mmm space group. The structure is zero-dimensional and consists of two hydrargyrum molecules and six kalium molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Hg by Materials Project

K3Hg is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 4-coordinate geometry to four equivalent K and four equivalent Hg atoms. All K–K bond lengths are 4.05 Å. All K–Hg bond lengths are 4.05 Å. In the second K site, K is bonded in a body-centered cubic geometry to eight equivalent K atoms. Hg is bonded in a body-centered cubic geometry to eight equivalent K atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KHg3 by Materials Project

KHg3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to twelve equivalent Hg atoms to form a mixture of face and corner-sharing KHg12 cuboctahedra. All K–Hg bond lengths are 3.58 Å. Hg is bonded in a square co-planar geometry to four equivalent K atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KHg3 by Materials Project

KHg3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K is bonded to twelve equivalent Hg atoms to form a mixture of corner and face-sharing KHg12 cuboctahedra. There are six shorter (3.58 Å) and six longer (3.62 Å) K–Hg bond lengths. Hg is bonded in a see-saw-like geometry to four equivalent K atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KHg6 by Materials Project

KHg6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K is bonded in a 12-coordinate geometry to sixteen Hg atoms. There are a spread of K–Hg bond distances ranging from 3.71–4.10 Å. There are six inequivalent Hg sites. In the first Hg site, Hg is bonded in a distorted pentagonal planar geometry to two equivalent K and three Hg atoms. There are two shorter (3.10 Å) and one longer (3.19 Å) Hg–Hg bond lengths. In the second Hg site, Hg is bonded in a 7-coordinate geometry to two equivalent K and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.99–3.30 Å. In the third Hg site, Hg is bonded in a 8-coordinate geometry to three equivalent K and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.02–3.28 Å. In the fourth Hg site, Hg is bonded in a 8-coordinate geometry to three equivalent K and five Hg atoms. There are one shorter (3.05 Å) and one longer (3.06 Å) Hg–Hg bond lengths. In the fifth Hg site, Hg is bonded in a 8-coordinate geometry to three equivalent K and five Hg atoms. In the sixth Hg site, Hg is bonded in a 6-coordinate geometry to three equivalent K and three Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KHg3 by Materials Project

KHg3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K is bonded to twelve Hg atoms to form a mixture of edge, face, and corner-sharing KHg12 cuboctahedra. There are eight shorter (3.53 Å) and four longer (3.60 Å) K–Hg bond lengths. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded to four equivalent K atoms to form a mixture of distorted edge and corner-sharing HgK4 tetrahedra. In the second Hg site, Hg is bonded in a square co-planar geometry to four equivalent K atoms.

36 MATERIALS SCIENCE↗