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Materials Data on AlTeCl7 by Materials Project

AlTeCl7 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two AlTeCl7 ribbons oriented in the (1, 0, 0) direction. In one of the AlTeCl7 ribbons, Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share corners with three equivalent TeCl6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Al–Cl bond distances ranging from 2.11–2.19 Å. Te4+ is bonded to six Cl1- atoms to form distorted TeCl6 octahedra that share corners with three equivalent AlCl4 tetrahedra. There are a spread of Te–Cl bond distances ranging from 2.33–3.06 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Te4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Te4+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Te4+ atom. In one of the AlTeCl7 ribbons, Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share corners with three equivalent TeCl6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Al–Cl bond distances ranging from 2.11–2.19 Å. Te4+ is bonded to six Cl1- atoms to form distorted TeCl6 octahedra that share corners with three equivalent AlCl4 tetrahedra. There are a spread of Te–Cl bond distances ranging from 2.33–3.11 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Te4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Te4+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaHg2SbCl4 by Materials Project

Hg2GaSbCl4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two equivalent Sb3- and three Cl1- atoms to form distorted HgSb2Cl3 square pyramids that share corners with two HgSb2Cl4 octahedra, corners with two equivalent HgSb2Cl3 square pyramids, corners with three equivalent GaCl4 tetrahedra, an edgeedge with one HgSb2Cl4 octahedra, and a faceface with one HgSb2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 63–69°. There are one shorter (2.76 Å) and one longer (2.77 Å) Hg–Sb bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.25–3.38 Å. In the second Hg2+ site, Hg2+ is bonded to two equivalent Sb3- and four Cl1- atoms to form distorted HgSb2Cl4 octahedra that share corners with two equivalent HgSb2Cl4 octahedra, corners with two equivalent HgSb2Cl3 square pyramids, corners with four equivalent GaCl4 tetrahedra, and edges with two equivalent HgSb2Cl3 square pyramids. The corner-sharing octahedral tilt angles are 69°. Both Hg–Sb bond lengths are 2.77 Å. There are two shorter (3.25 Å) and two longer (3.43 Å) Hg–Cl bond lengths. In the third Hg2+ site, Hg2+ is bonded to two equivalent Sb3- and four Cl1- atoms to form distorted HgSb2Cl4 octahedra that share corners with two equivalent HgSb2Cl4 octahedra, corners with two equivalent HgSb2Cl3 square pyramids, corners with four equivalent GaCl4 tetrahedra, and faces with two equivalent HgSb2Cl3 square pyramids. The corner-sharing octahedral tilt angles are 69°. Both Hg–Sb bond lengths are 2.78 Å. There are two shorter (3.31 Å) and two longer (3.39 Å) Hg–Cl bond lengths. Ga3+ is bonded to four Cl1- atoms to form GaCl4 tetrahedra that share corners with four HgSb2Cl4 octahedra and corners with three equivalent HgSb2Cl3 square pyramids. The corner-sharing octahedra tilt angles range from 11–69°. There are a spread of Ga–Cl bond distances ranging from 2.18–2.22 Å. Sb3- is bonded to four Hg2+ atoms to form corner-sharing SbHg4 tetrahedra. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ and one Ga3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Hg2+ and one Ga3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Hg2+ and one Ga3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Hg2+ and one Ga3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on CsLi3Cl4 by Materials Project

CsLi3Cl4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 4-coordinate geometry to four equivalent Cl1- atoms. All Cs–Cl bond lengths are 3.49 Å. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five Cl1- atoms to form a mixture of distorted edge and corner-sharing LiCl5 trigonal bipyramids. There are a spread of Li–Cl bond distances ranging from 2.40–2.63 Å. In the second Li1+ site, Li1+ is bonded to five Cl1- atoms to form a mixture of edge and corner-sharing LiCl5 trigonal bipyramids. There are a spread of Li–Cl bond distances ranging from 2.48–2.57 Å. In the third Li1+ site, Li1+ is bonded to five Cl1- atoms to form a mixture of edge and corner-sharing LiCl5 trigonal bipyramids. There are a spread of Li–Cl bond distances ranging from 2.39–2.58 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent Cs1+ and two Li1+ atoms to form distorted ClCs4Li2 octahedra that share corners with four equivalent ClCs4Li2 octahedra, corners with two equivalent ClLi5 trigonal bipyramids, and edges with four equivalent ClCs4Li2 octahedra. The corner-sharing octahedral tilt angles are 4°. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four equivalent Li1+ atoms. In the third Cl1- site, Cl1- is bonded to five Li1+ atoms to form distorted ClLi5 trigonal bipyramids that share corners with two equivalent ClCs4Li2 octahedra, corners with four equivalent ClLi5 trigonal bipyramids, and edges with two equivalent ClLi5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 75°. In the fourth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four Li1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on WSeS2Cl5 by Materials Project

WSeS2Cl5 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two WSeS2Cl5 clusters. W5+ is bonded to four S2- and three Cl1- atoms to form distorted face-sharing WS4Cl3 pentagonal bipyramids. There are one shorter (2.44 Å) and three longer (2.45 Å) W–S bond lengths. There are a spread of W–Cl bond distances ranging from 2.39–2.47 Å. Se4+ is bonded in a distorted rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.24–2.69 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to two equivalent W5+, one S2-, and four Cl1- atoms. The S–S bond length is 2.03 Å. There are a spread of S–Cl bond distances ranging from 3.11–3.41 Å. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent W5+, one S2-, and two Cl1- atoms. There are one shorter (3.24 Å) and one longer (3.28 Å) S–Cl bond lengths. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Se4+ and one S2- atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Se4+ and one S2- atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one W5+, one Se4+, and one S2- atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one W5+, one Se4+, and one S2- atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one W5+ and two equivalent S2- atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Tl10Hg3Cl16 by Materials Project

Tl10Hg3Cl16 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.37 Å) and four longer (3.11 Å) Hg–Cl bond lengths. In the second Hg2+ site, Hg2+ is bonded in a tetrahedral geometry to four equivalent Cl1- atoms. All Hg–Cl bond lengths are 2.54 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.09–3.67 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.21–3.64 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg2+ and four equivalent Tl1+ atoms. In the second Cl1- site, Cl1- is bonded in a square pyramidal geometry to five Tl1+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Hg2+ and five Tl1+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 7-coordinate geometry to one Hg2+ and six equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Cs3Cu2Cl5 by Materials Project

Cs3Cu2Cl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.57–3.91 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.43–3.82 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Cl1- atoms. There are one shorter (2.23 Å) and two longer (2.26 Å) Cu–Cl bond lengths. In the second Cu1+ site, Cu1+ is bonded in a distorted tetrahedral geometry to four Cl1- atoms. There are a spread of Cu–Cl bond distances ranging from 2.24–2.62 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Cs1+ and one Cu1+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and two Cu1+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to six Cs1+ and one Cu1+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to five Cs1+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Yb8Cl17 by Materials Project

Yb8Cl17 is Baddeleyite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Yb+2.12+ sites. In the first Yb+2.12+ site, Yb+2.12+ is bonded to seven Cl1- atoms to form a mixture of distorted corner and edge-sharing YbCl7 pentagonal bipyramids. There are a spread of Yb–Cl bond distances ranging from 2.74–3.00 Å. In the second Yb+2.12+ site, Yb+2.12+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Yb–Cl bond distances ranging from 2.71–3.27 Å. In the third Yb+2.12+ site, Yb+2.12+ is bonded to seven Cl1- atoms to form a mixture of distorted corner and edge-sharing YbCl7 pentagonal bipyramids. There are a spread of Yb–Cl bond distances ranging from 2.73–2.88 Å. In the fourth Yb+2.12+ site, Yb+2.12+ is bonded to seven Cl1- atoms to form a mixture of distorted corner and edge-sharing YbCl7 pentagonal bipyramids. There are a spread of Yb–Cl bond distances ranging from 2.75–2.89 Å. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Yb+2.12+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three equivalent Yb+2.12+ atoms. In the third Cl1- site, Cl1- is bonded to four Yb+2.12+ atoms to form a mixture of distorted corner and edge-sharing ClYb4 tetrahedra. In the fourth Cl1- site, Cl1- is bonded to four Yb+2.12+ atoms to form a mixture of distorted corner and edge-sharing ClYb4 tetrahedra. In the fifth Cl1- site, Cl1- is bonded to four Yb+2.12+ atoms to form a mixture of distorted corner and edge-sharing ClYb4 tetrahedra. In the sixth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Yb+2.12+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Yb+2.12+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Yb+2.12+ atoms. In the ninth Cl1- site, Cl1- is bonded to four equivalent Yb+2.12+ atoms to form a mixture of distorted corner and edge-sharing ClYb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce8C8Cl5 by Materials Project

Ce8C8Cl5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Ce+3.12+ sites. In the first Ce+3.12+ site, Ce+3.12+ is bonded in a 9-coordinate geometry to six C+2.50- and three Cl1- atoms. There are a spread of Ce–C bond distances ranging from 2.54–2.72 Å. There are two shorter (2.95 Å) and one longer (3.26 Å) Ce–Cl bond lengths. In the second Ce+3.12+ site, Ce+3.12+ is bonded to five C+2.50- and three Cl1- atoms to form a mixture of distorted face and corner-sharing CeC5Cl3 hexagonal bipyramids. There are a spread of Ce–C bond distances ranging from 2.34–2.67 Å. There are a spread of Ce–Cl bond distances ranging from 2.90–3.16 Å. In the third Ce+3.12+ site, Ce+3.12+ is bonded in a 1-coordinate geometry to five C+2.50- and three Cl1- atoms. There are a spread of Ce–C bond distances ranging from 2.32–2.89 Å. There are a spread of Ce–Cl bond distances ranging from 3.01–3.21 Å. In the fourth Ce+3.12+ site, Ce+3.12+ is bonded in a 2-coordinate geometry to four C+2.50- and three Cl1- atoms. There are a spread of Ce–C bond distances ranging from 2.32–2.62 Å. There are a spread of Ce–Cl bond distances ranging from 3.02–3.42 Å. There are four inequivalent C+2.50- sites. In the first C+2.50- site, C+2.50- is bonded to five Ce+3.12+ and one C+2.50- atom to form distorted corner-sharing CCe5C octahedra. The corner-sharing octahedral tilt angles are 66°. The C–C bond length is 1.39 Å. In the second C+2.50- site, C+2.50- is bonded in a 6-coordinate geometry to five Ce+3.12+ and one C+2.50- atom. In the third C+2.50- site, C+2.50- is bonded in a 6-coordinate geometry to five Ce+3.12+ and one C+2.50- atom. The C–C bond length is 1.39 Å. In the fourth C+2.50- site, C+2.50- is bonded in a 6-coordinate geometry to five Ce+3.12+ and one C+2.50- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ce+3.12+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four Ce+3.12+ atoms. In the third Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Ce+3.12+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Cs3LiCl4 by Materials Project

Cs3LiCl4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.50–3.73 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.45–3.79 Å. In the third Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.49–3.73 Å. Li1+ is bonded to four Cl1- atoms to form corner-sharing LiCl4 tetrahedra. There are a spread of Li–Cl bond distances ranging from 2.38–2.62 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 7-coordinate geometry to seven Cs1+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to five Cs1+ and one Li1+ atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Li1+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to five Cs1+ and one Li1+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on CsCdCl3 by Materials Project

CsCdCl3 is (Cubic) Perovskite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with nine CsCl12 cuboctahedra, corners with three equivalent CdCl6 octahedra, faces with seven CsCl12 cuboctahedra, and faces with seven CdCl6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Cs–Cl bond distances ranging from 3.78–3.94 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with eight CdCl6 octahedra. There are six shorter (3.79 Å) and six longer (3.83 Å) Cs–Cl bond lengths. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six Cl1- atoms to form CdCl6 octahedra that share corners with three equivalent CsCl12 cuboctahedra, corners with three equivalent CdCl6 octahedra, faces with seven CsCl12 cuboctahedra, and a faceface with one CdCl6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.66 Å) and three longer (2.69 Å) Cd–Cl bond lengths. In the second Cd2+ site, Cd2+ is bonded to six equivalent Cl1- atoms to form CdCl6 octahedra that share corners with six equivalent CdCl6 octahedra and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All Cd–Cl bond lengths are 2.66 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to four Cs1+ and two Cd2+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Cs1+ and two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Cs5Nb2S4Cl9 by Materials Project

Cs5Nb2S4Cl9 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to two equivalent S1- and eight Cl1- atoms. Both Cs–S bond lengths are 3.86 Å. There are a spread of Cs–Cl bond distances ranging from 3.46–3.76 Å. In the second Cs1+ site, Cs1+ is bonded to six Cl1- atoms to form corner-sharing CsCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.43 Å) and two longer (3.70 Å) Cs–Cl bond lengths. Nb4+ is bonded in a 8-coordinate geometry to four equivalent S1- and four Cl1- atoms. All Nb–S bond lengths are 2.52 Å. There are two shorter (2.56 Å) and two longer (2.65 Å) Nb–Cl bond lengths. S1- is bonded in a 7-coordinate geometry to two equivalent Cs1+, two equivalent Nb4+, one S1-, and two equivalent Cl1- atoms. The S–S bond length is 1.99 Å. Both S–Cl bond lengths are 3.20 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Nb4+ atom. In the second Cl1- site, Cl1- is bonded in a 7-coordinate geometry to four Cs1+, one Nb4+, and two equivalent S1- atoms. In the third Cl1- site, Cl1- is bonded to six Cs1+ atoms to form corner-sharing ClCs6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H7ClO3 by Materials Project

H7O3Cl crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.08 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.16 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.01 Å. The H–Cl bond length is 2.01 Å. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.54 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.11 Å) and one longer (1.35 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.09 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. Cl1- is bonded in a 1-coordinate geometry to four H1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on TlHg3As2Cl3 by Materials Project

Hg3TlAs2Cl3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two equivalent As2- and four Cl1- atoms. Both Hg–As bond lengths are 2.59 Å. There are a spread of Hg–Cl bond distances ranging from 2.82–3.52 Å. In the second Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two equivalent As2- and two Cl1- atoms. Both Hg–As bond lengths are 2.59 Å. Both Hg–Cl bond lengths are 2.84 Å. In the third Hg2+ site, Hg2+ is bonded to two equivalent As2- and four Cl1- atoms to form HgAs2Cl4 octahedra that share corners with four equivalent HgAs2Cl4 octahedra, corners with two equivalent AsHg3As tetrahedra, and edges with four equivalent TlCl6 octahedra. The corner-sharing octahedra tilt angles range from 22–24°. Both Hg–As bond lengths are 2.58 Å. There are two shorter (3.21 Å) and two longer (3.22 Å) Hg–Cl bond lengths. Tl1+ is bonded to six Cl1- atoms to form distorted TlCl6 octahedra that share corners with six equivalent TlCl6 octahedra and edges with four equivalent HgAs2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 20–26°. There are a spread of Tl–Cl bond distances ranging from 3.03–3.40 Å. As2- is bonded to three Hg2+ and one As2- atom to form AsHg3As tetrahedra that share a cornercorner with one HgAs2Cl4 octahedra and corners with three equivalent AsHg3As tetrahedra. The corner-sharing octahedral tilt angles are 73°. The As–As bond length is 2.44 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Hg2+ and two equivalent Tl1+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Hg2+ and two equivalent Tl1+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Hg2+ and two equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg2ClO by Materials Project

Hg2OCl crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one Hg2OCl ribbon oriented in the (1, 2, 1) direction. there are eight inequivalent Hg+1.50+ sites. In the first Hg+1.50+ site, Hg+1.50+ is bonded in a distorted L-shaped geometry to one O2- and one Cl1- atom. The Hg–O bond length is 2.56 Å. The Hg–Cl bond length is 2.48 Å. In the second Hg+1.50+ site, Hg+1.50+ is bonded in a distorted L-shaped geometry to one O2- and one Cl1- atom. The Hg–O bond length is 2.54 Å. The Hg–Cl bond length is 2.47 Å. In the third Hg+1.50+ site, Hg+1.50+ is bonded in a distorted linear geometry to two O2- atoms. There are one shorter (2.05 Å) and one longer (2.06 Å) Hg–O bond lengths. In the fourth Hg+1.50+ site, Hg+1.50+ is bonded in a distorted linear geometry to two O2- atoms. There are one shorter (2.05 Å) and one longer (2.06 Å) Hg–O bond lengths. In the fifth Hg+1.50+ site, Hg+1.50+ is bonded in a linear geometry to two O2- atoms. Both Hg–O bond lengths are 2.04 Å. In the sixth Hg+1.50+ site, Hg+1.50+ is bonded in a distorted L-shaped geometry to one O2- and one Cl1- atom. The Hg–O bond length is 2.55 Å. The Hg–Cl bond length is 2.48 Å. In the seventh Hg+1.50+ site, Hg+1.50+ is bonded in a distorted L-shaped geometry to one O2- and one Cl1- atom. The Hg–O bond length is 2.53 Å. The Hg–Cl bond length is 2.47 Å. In the eighth Hg+1.50+ site, Hg+1.50+ is bonded in a linear geometry to two O2- atoms. Both Hg–O bond lengths are 2.04 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Hg+1.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Hg+1.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Hg+1.50+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Hg+1.50+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Hg+1.50+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Hg+1.50+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Hg+1.50+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Hg+1.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P3CN4Cl7 by Materials Project

CP3N4Cl7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two CP3N4Cl7 clusters. C4+ is bonded in a trigonal planar geometry to two N3- and one Cl1- atom. There is one shorter (1.31 Å) and one longer (1.32 Å) C–N bond length. The C–Cl bond length is 1.77 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. There is one shorter (1.58 Å) and one longer (1.60 Å) P–N bond length. There are one shorter (2.01 Å) and one longer (2.03 Å) P–Cl bond lengths. In the second P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. There is one shorter (1.58 Å) and one longer (1.62 Å) P–N bond length. Both P–Cl bond lengths are 2.01 Å. In the third P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. Both P–N bond lengths are 1.58 Å. Both P–Cl bond lengths are 2.03 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to one C4+ and one P5+ atom. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one C4+ and one P5+ atom. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu6PbSe2Cl5O8 by Materials Project

CuCl2Cu5PbSe2O8Cl3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of four copper chloride molecules and one Cu5PbSe2O8Cl3 framework. In the Cu5PbSe2O8Cl3 framework, there are four inequivalent Cu+2.17+ sites. In the first Cu+2.17+ site, Cu+2.17+ is bonded in a distorted trigonal bipyramidal geometry to three O2- and two Cl1- atoms. There are one shorter (1.99 Å) and two longer (2.17 Å) Cu–O bond lengths. There are one shorter (2.24 Å) and one longer (2.37 Å) Cu–Cl bond lengths. In the second Cu+2.17+ site, Cu+2.17+ is bonded in a distorted rectangular see-saw-like geometry to three O2- and one Cl1- atom. There are a spread of Cu–O bond distances ranging from 1.93–2.02 Å. The Cu–Cl bond length is 2.32 Å. In the third Cu+2.17+ site, Cu+2.17+ is bonded in a distorted rectangular see-saw-like geometry to three O2- and one Cl1- atom. There are a spread of Cu–O bond distances ranging from 1.91–2.03 Å. The Cu–Cl bond length is 2.25 Å. In the fourth Cu+2.17+ site, Cu+2.17+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (1.99 Å) Cu–O bond length. Pb4+ is bonded in a 5-coordinate geometry to three O2- and two Cl1- atoms. There are one shorter (2.46 Å) and two longer (2.48 Å) Pb–O bond lengths. There are one shorter (3.01 Å) and one longer (3.05 Å) Pb–Cl bond lengths. There are two inequivalent Se2+ sites. In the first Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.77 Å) Se–O bond length. In the second Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.76 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Cu+2.17+ and one Se2+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Cu+2.17+ and one Se2+ atom. In the third O2- site, O2- is bonded to three Cu+2.17+ and one Pb4+ atom to form distorted corner-sharing OCu3Pb tetrahedra. In the fourth O2- site, O2- is bonded to four Cu+2.17+ atoms to form corner-sharing OCu4 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu+2.17+ and one Se2+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu+2.17+, one Pb4+, and one Se2+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two Cu+2.17+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cu+2.17+ and one Pb4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cu+2.17+ and one Pb4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4CdCl6 by Materials Project

Rb4CdCl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.22–3.67 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.18–3.91 Å. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are two shorter (3.12 Å) and four longer (3.47 Å) Rb–Cl bond lengths. Cd2+ is bonded in a square co-planar geometry to four Cl1- atoms. There are two shorter (2.50 Å) and two longer (2.63 Å) Cd–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Cd2+ atom. In the second Cl1- site, Cl1- is bonded to four Rb1+ atoms to form a mixture of distorted edge and corner-sharing ClRb4 trigonal pyramids. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Cd2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReNCl4O3 by Materials Project

ReNO3Cl4 is alpha Np structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ReNO3Cl4 clusters. In four of the ReNO3Cl4 clusters, Re5+ is bonded in a 2-coordinate geometry to two O2- and four Cl1- atoms. There is one shorter (1.71 Å) and one longer (1.73 Å) Re–O bond length. There are a spread of Re–Cl bond distances ranging from 2.29–2.93 Å. N5+ is bonded in a distorted single-bond geometry to one O2- and one Cl1- atom. The N–O bond length is 1.13 Å. The N–Cl bond length is 2.34 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Re5+ and one N5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Re5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re5+ atom. In four of the ReNO3Cl4 clusters, Re5+ is bonded in a 2-coordinate geometry to two O2- and four Cl1- atoms. Both Re–O bond lengths are 1.72 Å. There are a spread of Re–Cl bond distances ranging from 2.30–2.61 Å. N5+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The N–O bond length is 1.13 Å. The N–Cl bond length is 2.49 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Re5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Re5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re5+ atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Re5+ and one N5+ atom.

36 MATERIALS SCIENCE↗