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6 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ZrHg3 by Materials Project

ZrHg3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Zr is bonded to twelve equivalent Hg atoms to form ZrHg12 cuboctahedra that share corners with twelve equivalent ZrHg12 cuboctahedra, edges with twenty-four equivalent HgZr4Hg8 cuboctahedra, faces with six equivalent ZrHg12 cuboctahedra, and faces with twelve equivalent HgZr4Hg8 cuboctahedra. All Zr–Hg bond lengths are 3.15 Å. Hg is bonded to four equivalent Zr and eight equivalent Hg atoms to form distorted HgZr4Hg8 cuboctahedra that share corners with twelve equivalent HgZr4Hg8 cuboctahedra, edges with eight equivalent ZrHg12 cuboctahedra, edges with sixteen equivalent HgZr4Hg8 cuboctahedra, faces with four equivalent ZrHg12 cuboctahedra, and faces with fourteen equivalent HgZr4Hg8 cuboctahedra. All Hg–Hg bond lengths are 3.15 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrHg3(SCl3)2 by Materials Project

ZrHg3(SCl3)2 is Krennerite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zr4+ is bonded to six Cl1- atoms to form ZrCl6 octahedra that share corners with twelve HgS2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 41–71°. There are four shorter (2.49 Å) and two longer (2.51 Å) Zr–Cl bond lengths. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two equivalent S2- and four Cl1- atoms to form distorted HgS2Cl4 octahedra that share corners with four equivalent ZrCl6 octahedra and edges with four HgS2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 41–71°. Both Hg–S bond lengths are 2.43 Å. There are a spread of Hg–Cl bond distances ranging from 3.14–3.39 Å. In the second Hg2+ site, Hg2+ is bonded to two equivalent S2- and four Cl1- atoms to form HgS2Cl4 octahedra that share corners with four equivalent ZrCl6 octahedra and edges with four equivalent HgS2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. Both Hg–S bond lengths are 2.45 Å. There are two shorter (3.06 Å) and two longer (3.10 Å) Hg–Cl bond lengths. S2- is bonded in a distorted trigonal non-coplanar geometry to three Hg2+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Zr4+ and two equivalent Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Zr4+ and two Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Zr4+ and two Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrHg3(SeBr3)2 by Materials Project

ZrHg3(SeBr3)2 is Krennerite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zr4+ is bonded to six Br1- atoms to form ZrBr6 octahedra that share corners with four equivalent HgSe2Br4 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Zr–Br bond distances ranging from 2.64–2.67 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two equivalent Se2- and four Br1- atoms. Both Hg–Se bond lengths are 2.56 Å. There are a spread of Hg–Br bond distances ranging from 3.28–3.58 Å. In the second Hg2+ site, Hg2+ is bonded to two equivalent Se2- and four Br1- atoms to form HgSe2Br4 octahedra that share corners with four equivalent ZrBr6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. Both Hg–Se bond lengths are 2.59 Å. There are two shorter (3.18 Å) and two longer (3.24 Å) Hg–Br bond lengths. Se2- is bonded in a distorted trigonal non-coplanar geometry to three Hg2+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to one Zr4+ and two Hg2+ atoms. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Zr4+ and two equivalent Hg2+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to one Zr4+ and two Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrHg3(SeCl3)2 by Materials Project

ZrHg3(SeCl3)2 is Krennerite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zr4+ is bonded to six Cl1- atoms to form ZrCl6 octahedra that share corners with twelve HgSe2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 41–69°. There are four shorter (2.49 Å) and two longer (2.50 Å) Zr–Cl bond lengths. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two equivalent Se2- and four Cl1- atoms to form distorted HgSe2Cl4 octahedra that share corners with four equivalent ZrCl6 octahedra and edges with four HgSe2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 41–69°. Both Hg–Se bond lengths are 2.55 Å. There are a spread of Hg–Cl bond distances ranging from 3.21–3.36 Å. In the second Hg2+ site, Hg2+ is bonded to two equivalent Se2- and four Cl1- atoms to form HgSe2Cl4 octahedra that share corners with four equivalent ZrCl6 octahedra and edges with four equivalent HgSe2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. Both Hg–Se bond lengths are 2.57 Å. There are two shorter (3.12 Å) and two longer (3.15 Å) Hg–Cl bond lengths. Se2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Zr4+ and two Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Zr4+ and two Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Zr4+ and two equivalent Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrHg3 by Materials Project

ZrHg3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded to twelve equivalent Hg atoms to form a mixture of face and corner-sharing ZrHg12 cuboctahedra. There are six shorter (3.05 Å) and six longer (3.23 Å) Zr–Hg bond lengths. Hg is bonded in a 4-coordinate geometry to four equivalent Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrHg3(SBr3)2 by Materials Project

ZrHg3(SBr3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zr4+ is bonded to six Br1- atoms to form ZrBr6 octahedra that share corners with four equivalent HgS2Br4 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Zr–Br bond distances ranging from 2.63–2.67 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two equivalent S2- and four Br1- atoms. Both Hg–S bond lengths are 2.44 Å. There are a spread of Hg–Br bond distances ranging from 3.20–3.53 Å. In the second Hg2+ site, Hg2+ is bonded to two equivalent S2- and four Br1- atoms to form HgS2Br4 octahedra that share corners with four equivalent ZrBr6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. Both Hg–S bond lengths are 2.50 Å. There are two shorter (3.10 Å) and two longer (3.18 Å) Hg–Br bond lengths. S2- is bonded in a trigonal non-coplanar geometry to three Hg2+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Zr4+ and two equivalent Hg2+ atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to one Zr4+ and two Hg2+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to one Zr4+ and two Hg2+ atoms.

36 MATERIALS SCIENCE↗