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DOE OSTI2020

Materials Data on Se2NCl5 by Materials Project

N2(Se2Cl5)2 is alpha carbon monoxide-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonia molecules and eight Se2Cl5 clusters. In four of the Se2Cl5 clusters, there are two inequivalent Se1+ sites. In the first Se1+ site, Se1+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.22–2.77 Å. In the second Se1+ site, Se1+ is bonded in a distorted T-shaped geometry to three Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.24–2.70 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Se1+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se1+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Se1+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se1+ atom. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Se1+ atoms. In four of the Se2Cl5 clusters, there are two inequivalent Se1+ sites. In the first Se1+ site, Se1+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.22–2.72 Å. In the second Se1+ site, Se1+ is bonded in a distorted T-shaped geometry to three Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.22–2.71 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Se1+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se1+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Se1+ atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Se1+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuClF10 by Materials Project

CuF4ClF6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two ClF6 clusters and two CuF4 clusters. In each ClF6 cluster, Cl is bonded in an octahedral geometry to six F atoms. There is four shorter (1.67 Å) and two longer (1.69 Å) Cl–F bond length. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Cl atom. In the second F site, F is bonded in a single-bond geometry to one Cl atom. In each CuF4 cluster, Cu is bonded in a square co-planar geometry to four equivalent F atoms. All Cu–F bond lengths are 1.75 Å. F is bonded in a single-bond geometry to one Cu atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc7(CCl5)2 by Materials Project

Sc7(CCl5)2 is Calaverite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Sc+2.57+ sites. In the first Sc+2.57+ site, Sc+2.57+ is bonded to three equivalent C4- and three Cl1- atoms to form ScC3Cl3 octahedra that share corners with three ScC2Cl4 octahedra and edges with nine ScC3Cl3 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are one shorter (2.34 Å) and two longer (2.40 Å) Sc–C bond lengths. There are two shorter (2.64 Å) and one longer (2.70 Å) Sc–Cl bond lengths. In the second Sc+2.57+ site, Sc+2.57+ is bonded to two equivalent C4- and four Cl1- atoms to form a mixture of edge and corner-sharing ScC2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 6–44°. Both Sc–C bond lengths are 2.30 Å. There are a spread of Sc–Cl bond distances ranging from 2.51–2.72 Å. In the third Sc+2.57+ site, Sc+2.57+ is bonded to one C4- and five Cl1- atoms to form a mixture of distorted edge and corner-sharing ScCCl5 octahedra. The corner-sharing octahedra tilt angles range from 7–46°. The Sc–C bond length is 2.17 Å. There are a spread of Sc–Cl bond distances ranging from 2.52–3.04 Å. In the fourth Sc+2.57+ site, Sc+2.57+ is bonded to six Cl1- atoms to form ScCl6 octahedra that share corners with eight ScC2Cl4 octahedra and edges with two equivalent ScCl6 octahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are four shorter (2.54 Å) and two longer (2.59 Å) Sc–Cl bond lengths. C4- is bonded to six Sc+2.57+ atoms to form edge-sharing CSc6 octahedra. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Sc+2.57+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Sc+2.57+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Sc+2.57+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Sc+2.57+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Sc+2.57+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Tl3PdCl5 by Materials Project

PdTl3Cl5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Pd2+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Pd–Cl bond distances ranging from 2.32–2.34 Å. There are three 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 3.03–3.79 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 3.24–3.86 Å. In the third 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 3.14–3.77 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Tl1+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Pd2+ and five Tl1+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Pd2+ and five Tl1+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to one Pd2+ and four Tl1+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Pd2+ and five Tl1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on SbClF10 by Materials Project

SbF6ClF4 crystallizes in the orthorhombic Pbcm space group. The structure is zero-dimensional and consists of four ClF4 clusters and four SbF6 clusters. In each ClF4 cluster, Cl is bonded in a rectangular see-saw-like geometry to four F atoms. There are a spread of Cl–F bond distances ranging from 1.59–1.67 Å. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Cl atom. In the second F site, F is bonded in a single-bond geometry to one Cl atom. In each SbF6 cluster, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.90–1.97 Å. There are five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
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Materials Data on Bi2Te7Cl8 by Materials Project

(BiTeCl4)2(Te)5 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of ten tellurium molecules and one BiTeCl4 ribbon oriented in the (1, 0, 0) direction. In the BiTeCl4 ribbon, there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.53–3.42 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.56–3.37 Å. There are two inequivalent Te+0.29+ sites. In the first Te+0.29+ site, Te+0.29+ is bonded in a single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.26 Å. In the second Te+0.29+ site, Te+0.29+ is bonded in a single-bond geometry to one Cl1- atom. The Te–Cl bond length is 2.89 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Bi3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to two Bi3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Bi3+ and one Te+0.29+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Bi3+ atoms. In the eighth Cl1- site, Cl1- is bonded in an L-shaped geometry to one Bi3+ and one Te+0.29+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on PdSCl by Materials Project

PdSCl is alpha U structured and crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two PdSCl clusters. there are four inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a rectangular see-saw-like geometry to two S1- and two Cl1- atoms. Both Pd–S bond lengths are 2.31 Å. There are one shorter (2.41 Å) and one longer (2.42 Å) Pd–Cl bond lengths. In the second Pd2+ site, Pd2+ is bonded in a rectangular see-saw-like geometry to two S1- and two Cl1- atoms. Both Pd–S bond lengths are 2.31 Å. There are one shorter (2.41 Å) and one longer (2.42 Å) Pd–Cl bond lengths. In the third Pd2+ site, Pd2+ is bonded in a rectangular see-saw-like geometry to two equivalent S1- and two equivalent Cl1- atoms. Both Pd–S bond lengths are 2.31 Å. Both Pd–Cl bond lengths are 2.41 Å. In the fourth Pd2+ site, Pd2+ is bonded in a rectangular see-saw-like geometry to two equivalent S1- and two equivalent Cl1- atoms. Both Pd–S bond lengths are 2.31 Å. Both Pd–Cl bond lengths are 2.42 Å. There are three inequivalent S1- sites. In the first S1- site, S1- is bonded in a 2-coordinate geometry to two Pd2+ and one S1- atom. The S–S bond length is 2.14 Å. In the second S1- site, S1- is bonded in a 2-coordinate geometry to two Pd2+ and one S1- atom. In the third S1- site, S1- is bonded in a 2-coordinate geometry to two Pd2+ and one S1- atom. The S–S bond length is 2.13 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Pd2+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Pd2+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Pd2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Pd2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Tl3PbCl5 by Materials Project

Tl3PbCl5 crystallizes in the tetragonal P4_1 space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to seven Cl1- atoms to form distorted face-sharing TlCl7 pentagonal bipyramids. There are a spread of Tl–Cl bond distances ranging from 3.04–3.53 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.15–3.52 Å. In the third Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.14–3.72 Å. Pb2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Pb–Cl bond distances ranging from 2.75–3.45 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four Tl1+ and two equivalent Pb2+ atoms to form ClTl4Pb2 octahedra that share corners with ten ClTl4Pb2 octahedra, corners with two equivalent ClTl5 trigonal bipyramids, an edgeedge with one ClTl5 trigonal bipyramid, faces with four ClTl4Pb2 octahedra, and a faceface with one ClTl5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 28–55°. In the second Cl1- site, Cl1- is bonded to four Tl1+ and two equivalent Pb2+ atoms to form distorted ClTl4Pb2 octahedra that share corners with seven ClTl4Pb2 octahedra, corners with three equivalent ClTl5 trigonal bipyramids, edges with four ClTl4Pb2 octahedra, edges with two equivalent ClTl5 trigonal bipyramids, and faces with two equivalent ClTl4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 30–45°. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Tl1+ and two equivalent Pb2+ atoms. In the fourth Cl1- site, Cl1- is bonded to five Tl1+ atoms to form distorted ClTl5 trigonal bipyramids that share corners with nine ClTl4Pb2 octahedra, edges with five ClTl4Pb2 octahedra, edges with two equivalent ClTl5 trigonal bipyramids, and a faceface with one ClTl4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 33–89°. In the fifth Cl1- site, Cl1- is bonded to five Tl1+ and one Pb2+ atom to form distorted ClTl5Pb octahedra that share corners with seven ClTl4Pb2 octahedra, corners with four equivalent ClTl5 trigonal bipyramids, edges with four ClTl4Pb2 octahedra, edges with two equivalent ClTl5 trigonal bipyramids, and faces with two equivalent ClTl4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 28–55°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6NCl3 by Materials Project

Li6NCl3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three equivalent N3- atoms. There are a spread of Li–N bond distances ranging from 2.11–2.25 Å. In the second Li1+ site, Li1+ is bonded to one N3- and three equivalent Cl1- atoms to form distorted corner-sharing LiNCl3 tetrahedra. The Li–N bond length is 2.07 Å. There are a spread of Li–Cl bond distances ranging from 2.19–2.66 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one N3- and three equivalent Cl1- atoms. The Li–N bond length is 1.95 Å. There are a spread of Li–Cl bond distances ranging from 2.41–3.07 Å. In the fourth Li1+ site, Li1+ is bonded to four Cl1- atoms to form corner-sharing LiCl4 tetrahedra. There are a spread of Li–Cl bond distances ranging from 2.18–2.64 Å. In the fifth Li1+ site, Li1+ is bonded to four Cl1- atoms to form corner-sharing LiCl4 tetrahedra. There are a spread of Li–Cl bond distances ranging from 2.20–2.67 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three equivalent N3- atoms. There are a spread of Li–N bond distances ranging from 2.13–2.20 Å. N3- is bonded to eight Li1+ atoms to form distorted edge-sharing NLi8 hexagonal bipyramids. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Li1+ atoms. In the second Cl1- site, Cl1- is bonded to four Li1+ atoms to form corner-sharing ClLi4 tetrahedra. In the third Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Li1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on CoH22N7(ClO2)4 by Materials Project

Co(NH3)6NH4(O4Cl)2Cl2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one azane;cobalt molecule; two hydrochloric acid molecules; and one NH4(O4Cl)2 ribbon oriented in the (1, 0, 0) direction. In the NH4(O4Cl)2 ribbon, N+0.71- is bonded in a square co-planar geometry to four H1+ atoms. There is two shorter (1.06 Å) and two longer (1.08 Å) N–H bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one N+0.71- and one O2- atom. The H–O bond length is 1.67 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- and one O2- atom. The H–O bond length is 1.75 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.45 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Cl1- atom. The O–Cl bond length is 1.48 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Cl1- atom. The O–Cl bond length is 1.48 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.45 Å. Cl1- is bonded in a tetrahedral geometry to four O2- atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Na4BeAlSi4ClO12 by Materials Project

Na4BeAlSi4O12Cl crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.36–2.48 Å. The Na–Cl bond length is 2.86 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.33–2.91 Å. The Na–Cl bond length is 2.87 Å. In the third Na1+ site, Na1+ is bonded to three O2- and one Cl1- atom to form distorted NaClO3 tetrahedra that share a cornercorner with one NaClO3 tetrahedra, a cornercorner with one BeO4 tetrahedra, a cornercorner with one AlO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.35–2.57 Å. The Na–Cl bond length is 2.84 Å. In the fourth Na1+ site, Na1+ is bonded to three O2- and one Cl1- atom to form distorted NaClO3 tetrahedra that share a cornercorner with one NaClO3 tetrahedra, a cornercorner with one BeO4 tetrahedra, a cornercorner with one AlO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.49 Å. The Na–Cl bond length is 2.85 Å. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with two NaClO3 tetrahedra and corners with four SiO4 tetrahedra. All Be–O bond lengths are 1.64 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two NaClO3 tetrahedra and corners with four SiO4 tetrahedra. All Al–O bond lengths are 1.75 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaClO3 tetrahedra, a cornercorner with one BeO4 tetrahedra, a cornercorner with one AlO4 tetrahedra, and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra, a cornercorner with one AlO4 tetrahedra, corners with two NaClO3 tetrahedra, and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra, a cornercorner with one AlO4 tetrahedra, corners with two SiO4 tetrahedra, and corners with three NaClO3 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra, a cornercorner with one AlO4 tetrahedra, corners with two NaClO3 tetrahedra, and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Be2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Be2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Be2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Be2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. Cl1- is bonded in a tetrahedral geometry to four Na1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on RbReCl4 by Materials Project

RbReCl4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.32–3.64 Å. In the second Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.33–3.74 Å. There are two inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to five Cl1- atoms to form corner-sharing ReCl5 square pyramids. There are a spread of Re–Cl bond distances ranging from 2.32–2.62 Å. In the second Re3+ site, Re3+ is bonded to five Cl1- atoms to form corner-sharing ReCl5 square pyramids. There are a spread of Re–Cl bond distances ranging from 2.34–2.61 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Rb1+ and one Re3+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Re3+ atoms. In the third Cl1- site, Cl1- is bonded to three Rb1+ and one Re3+ atom to form a mixture of distorted edge and corner-sharing ClRb3Re tetrahedra. In the fourth Cl1- site, Cl1- is bonded in a linear geometry to one Rb1+ and one Re3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Rb1+ and one Re3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two Re3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Cu2H3ClO3 by Materials Project

Cu2(OH)3Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Cu–O bond distances ranging from 2.01–2.39 Å. The Cu–Cl bond length is 2.79 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.96 Å) and two longer (1.99 Å) Cu–O bond length. Both Cu–Cl bond lengths are 2.87 Å. There are two 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 2.06 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 0.99 Å. The H–Cl bond length is 2.07 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. Cl1- is bonded in a 6-coordinate geometry to three Cu2+ and three H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeTeCl7 by Materials Project

FeTeCl7 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one FeTeCl7 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four Cl1- atoms to form FeCl4 tetrahedra that share corners with three TeCl6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Fe–Cl bond distances ranging from 2.15–2.24 Å. In the second Fe3+ site, Fe3+ is bonded to four Cl1- atoms to form FeCl4 tetrahedra that share corners with three TeCl6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Fe–Cl bond distances ranging from 2.15–2.24 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six Cl1- atoms to form TeCl6 octahedra that share corners with three FeCl4 tetrahedra. There are a spread of Te–Cl bond distances ranging from 2.34–3.07 Å. In the second Te4+ site, Te4+ is bonded to six Cl1- atoms to form TeCl6 octahedra that share corners with three FeCl4 tetrahedra. There are a spread of Te–Cl bond distances ranging from 2.34–3.01 Å. There are fourteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Te4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Te4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ 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 single-bond geometry to one Te4+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the eighth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Te4+ atom. In the ninth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Te4+ atom. In the tenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Fe3+ and one Te4+ atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg7Cl2O3 by Materials Project

Hg7O3Cl2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are five inequivalent Hg+1.14+ sites. In the first Hg+1.14+ site, Hg+1.14+ is bonded in a 1-coordinate geometry to one Hg+1.14+, two equivalent O2-, and two Cl1- atoms. The Hg–Hg bond length is 2.63 Å. There are one shorter (2.18 Å) and one longer (2.76 Å) Hg–O bond lengths. There are one shorter (3.28 Å) and one longer (3.53 Å) Hg–Cl bond lengths. In the second Hg+1.14+ site, Hg+1.14+ is bonded in a distorted L-shaped geometry to one Hg+1.14+, two O2-, and one Cl1- atom. There are one shorter (2.28 Å) and one longer (2.45 Å) Hg–O bond lengths. The Hg–Cl bond length is 3.29 Å. In the third Hg+1.14+ site, Hg+1.14+ is bonded in a single-bond geometry to one O2- atom. The Hg–O bond length is 2.13 Å. In the fourth Hg+1.14+ site, Hg+1.14+ is bonded in a distorted L-shaped geometry to one O2- and one Cl1- atom. The Hg–O bond length is 2.38 Å. The Hg–Cl bond length is 2.52 Å. In the fifth Hg+1.14+ site, Hg+1.14+ is bonded in a distorted square co-planar geometry to two equivalent O2- and two equivalent Cl1- atoms. Both Hg–O bond lengths are 2.07 Å. Both Hg–Cl bond lengths are 3.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a tetrahedral geometry to four Hg+1.14+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Hg+1.14+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Hg+1.14+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Hg+1.14+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo2NCl7 by Materials Project

Mo2NCl7 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two Mo2NCl7 ribbons oriented in the (1, 1, 0) direction. there are four inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded in a 6-coordinate geometry to one N3- and five Cl1- atoms. The Mo–N bond length is 1.72 Å. There are a spread of Mo–Cl bond distances ranging from 2.27–2.85 Å. In the second Mo5+ site, Mo5+ is bonded in a 6-coordinate geometry to one N3- and five Cl1- atoms. The Mo–N bond length is 1.72 Å. There are a spread of Mo–Cl bond distances ranging from 2.26–2.83 Å. In the third Mo5+ site, Mo5+ is bonded to one N3- and five Cl1- atoms to form distorted face-sharing MoNCl5 octahedra. The Mo–N bond length is 1.99 Å. There are a spread of Mo–Cl bond distances ranging from 2.27–2.50 Å. In the fourth Mo5+ site, Mo5+ is bonded to one N3- and five Cl1- atoms to form distorted face-sharing MoNCl5 octahedra. The Mo–N bond length is 2.00 Å. There are a spread of Mo–Cl bond distances ranging from 2.27–2.51 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two Mo5+ atoms. In the second N3- site, N3- is bonded in a linear geometry to two Mo5+ atoms. There are fourteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Mo5+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Mo5+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo5+ atoms. In the eighth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Mo5+ atoms. In the ninth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo5+ atoms. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Mo5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si6Cl10O7 by Materials Project

Si6O7Cl10 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two decachlorobicyclo[5.5.1]tridecanehexasiloxane molecules. there are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three O2- and one Cl1- atom to form corner-sharing SiClO3 tetrahedra. All Si–O bond lengths are 1.63 Å. The Si–Cl bond length is 2.02 Å. In the second Si4+ site, Si4+ is bonded to two O2- and two Cl1- atoms to form corner-sharing SiCl2O2 tetrahedra. Both Si–O bond lengths are 1.62 Å. Both Si–Cl bond lengths are 2.03 Å. In the third Si4+ site, Si4+ is bonded to two O2- and two Cl1- atoms to form corner-sharing SiCl2O2 tetrahedra. There is one shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. Both Si–Cl bond lengths are 2.03 Å. In the fourth Si4+ site, Si4+ is bonded to three O2- and one Cl1- atom to form corner-sharing SiClO3 tetrahedra. There is one shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. The Si–Cl bond length is 2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3S2ICl by Materials Project

Hg3S2ICl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two equivalent S2-, two equivalent I1-, and two equivalent Cl1- atoms. Both Hg–S bond lengths are 2.46 Å. Both Hg–I bond lengths are 3.61 Å. Both Hg–Cl bond lengths are 3.02 Å. In the second Hg2+ site, Hg2+ is bonded to two equivalent S2-, three I1-, and one Cl1- atom to form distorted HgS2I3Cl octahedra that share corners with four equivalent HgS2I2Cl2 octahedra and an edgeedge with one HgS2I3Cl octahedra. The corner-sharing octahedral tilt angles are 61°. Both Hg–S bond lengths are 2.45 Å. There are one shorter (3.24 Å) and two longer (3.62 Å) Hg–I bond lengths. The Hg–Cl bond length is 3.20 Å. In the third Hg2+ site, Hg2+ is bonded to two equivalent S2-, two equivalent I1-, and two equivalent Cl1- atoms to form distorted HgS2I2Cl2 octahedra that share corners with four equivalent HgS2I3Cl octahedra and edges with two equivalent HgS2I2Cl2 octahedra. The corner-sharing octahedral tilt angles are 61°. Both Hg–S bond lengths are 2.43 Å. Both Hg–I bond lengths are 3.34 Å. Both Hg–Cl bond lengths are 3.46 Å. In the fourth Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two equivalent S2- and two equivalent I1- atoms. Both Hg–S bond lengths are 2.47 Å. There are one shorter (3.08 Å) and one longer (3.25 Å) Hg–I bond lengths. In the fifth Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to two S2-, one I1-, and two Cl1- atoms. Both Hg–S bond lengths are 2.48 Å. The Hg–I bond length is 3.36 Å. There are one shorter (2.74 Å) and one longer (3.39 Å) Hg–Cl bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Hg2+ and one I1- atom. The S–I bond length is 4.00 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 7-coordinate geometry to five Hg2+ and two equivalent S2- atoms. In the second I1- site, I1- is bonded in a 6-coordinate geometry to six Hg2+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Hg2+ atoms.

36 MATERIALS SCIENCE↗