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DOE OSTI2020

Materials Data on Pb(ClO)2 by Materials Project

Pb(OCl)2 crystallizes in the orthorhombic Ccce space group. The structure is one-dimensional and consists of four Pb(OCl)2 ribbons oriented in the (1, 0, 0) direction. Pb is bonded in a distorted rectangular see-saw-like geometry to four equivalent O atoms. There are two shorter (2.50 Å) and two longer (2.53 Å) Pb–O bond lengths. O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Pb and one Cl atom. The O–Cl bond length is 1.70 Å. Cl is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3(ClO)2 by Materials Project

Hg3O2Cl2 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Hg–O bond distances ranging from 2.21–2.52 Å. There are a spread of Hg–Cl bond distances ranging from 2.77–3.06 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two O2- and four Cl1- atoms. There are one shorter (2.10 Å) and one longer (2.11 Å) Hg–O bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.07–3.30 Å. In the third Hg2+ site, Hg2+ is bonded in a distorted linear geometry to three O2- and three Cl1- atoms. There are a spread of Hg–O bond distances ranging from 2.09–2.88 Å. There are a spread of Hg–Cl bond distances ranging from 3.08–3.27 Å. In the fourth Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Hg–O bond distances ranging from 2.16–2.57 Å. There are a spread of Hg–Cl bond distances ranging from 2.94–3.28 Å. In the fifth Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Hg–O bond distances ranging from 2.10–2.83 Å. There are a spread of Hg–Cl bond distances ranging from 3.07–3.30 Å. In the sixth Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two O2- and three Cl1- atoms. There are one shorter (2.16 Å) and one longer (2.62 Å) Hg–O bond lengths. There are a spread of Hg–Cl bond distances ranging from 2.42–3.48 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Hg2+ atoms to form a mixture of distorted edge and corner-sharing OHg4 tetrahedra. 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 to four Hg2+ atoms to form a mixture of edge and corner-sharing OHg4 tetrahedra. In the fourth O2- site, O2- is bonded to four Hg2+ atoms to form a mixture of distorted edge and corner-sharing OHg4 tetrahedra. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to six Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Hg2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdPb2(ClO)2 by Materials Project

CdPb2O2Cl2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one CdPb2O2Cl2 sheet oriented in the (0, 0, 1) direction. Cd2+ is bonded to two equivalent O2- and four equivalent Cl1- atoms to form edge-sharing CdCl4O2 octahedra. Both Cd–O bond lengths are 2.20 Å. All Cd–Cl bond lengths are 2.79 Å. Pb2+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. There are one shorter (2.33 Å) and two longer (2.38 Å) Pb–O bond lengths. O2- is bonded to one Cd2+ and three equivalent Pb2+ atoms to form a mixture of edge and corner-sharing OCdPb3 tetrahedra. Cl1- is bonded in a distorted L-shaped geometry to two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb3(ClO)2 by Materials Project

Pb3O2Cl2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to four equivalent O2- and three Cl1- atoms. There are two shorter (2.38 Å) and two longer (2.49 Å) Pb–O bond lengths. There are one shorter (3.43 Å) and two longer (3.44 Å) Pb–Cl bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two equivalent O2- and four Cl1- atoms. Both Pb–O bond lengths are 2.25 Å. There are a spread of Pb–Cl bond distances ranging from 2.89–3.61 Å. In the third Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two equivalent O2- and four Cl1- atoms. Both Pb–O bond lengths are 2.30 Å. There are a spread of Pb–Cl bond distances ranging from 2.98–3.32 Å. O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a 7-coordinate geometry to seven Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuPb2(ClO)2 by Materials Project

CuPb2(OCl)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cu2+ is bonded in a distorted square co-planar geometry to four equivalent O2- and two equivalent Cl1- atoms. All Cu–O bond lengths are 2.01 Å. Both Cu–Cl bond lengths are 2.94 Å. Pb2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent Cl1- atoms. All Pb–O bond lengths are 2.66 Å. There are four shorter (3.08 Å) and one longer (3.46 Å) Pb–Cl bond lengths. O2- is bonded in a distorted linear geometry to two equivalent Cu2+ and four equivalent Pb2+ atoms. Cl1- is bonded in a 6-coordinate geometry to one Cu2+ and five equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgPb2(ClO)2 by Materials Project

HgPb2(OCl)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Hg2+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Cl1- atoms. Both Hg–O bond lengths are 2.08 Å. All Hg–Cl bond lengths are 3.06 Å. Pb2+ is bonded in a 3-coordinate geometry to three equivalent O2- and five equivalent Cl1- atoms. There are one shorter (2.40 Å) and two longer (2.44 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 3.34–3.47 Å. O2- is bonded to one Hg2+ and three equivalent Pb2+ atoms to form a mixture of corner and edge-sharing OHgPb3 tetrahedra. Cl1- is bonded in a 7-coordinate geometry to two equivalent Hg2+ and five equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiPb4(ClO)4 by Materials Project

Pb4Si(OCl)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two O2- and three Cl1- atoms. There are one shorter (2.34 Å) and one longer (2.38 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 2.84–3.27 Å. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to two O2- and seven Cl1- atoms. There are one shorter (2.41 Å) and one longer (2.56 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 2.90–3.65 Å. In the third Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two O2- and three Cl1- atoms. There are one shorter (2.30 Å) and one longer (2.33 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 2.93–3.18 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to three O2- and five Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.59 Å. There are a spread of Pb–Cl bond distances ranging from 3.05–3.34 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one Si4+ atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to five Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Pb2+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Pb2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted square co-planar geometry to four Pb2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsHPb4(ClO)4 by Materials Project

Pb4AsH(OCl)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to one O2- and six Cl1- atoms. The Pb–O bond length is 2.39 Å. There are a spread of Pb–Cl bond distances ranging from 2.87–3.62 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.37–2.58 Å. There are a spread of Pb–Cl bond distances ranging from 2.95–3.53 Å. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.48–2.67 Å. There are a spread of Pb–Cl bond distances ranging from 3.20–3.40 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.49 Å. There are a spread of Pb–Cl bond distances ranging from 2.98–3.50 Å. As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.80–1.86 Å. H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.71 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+, one As3+, and one Cl1- atom. The O–Cl bond length is 3.39 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Pb2+ and one As3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+, one As3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one H1+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Pb2+ and one O2- atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three equivalent Pb2+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pb2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pb2+ atoms.

36 MATERIALS SCIENCE↗