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DOE OSTI2020

Materials Data on Cu9Se4(Cl3O7)2 by Materials Project

Cu9O2(SeO3)4Cl6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share a cornercorner with one CuClO4 trigonal bipyramid and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.94–2.21 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to two equivalent O2- and two Cl1- atoms. Both Cu–O bond lengths are 1.97 Å. There are one shorter (2.20 Å) and one longer (2.24 Å) Cu–Cl bond lengths. In the third Cu2+ site, Cu2+ is bonded to four O2- and one Cl1- atom to form distorted corner-sharing CuClO4 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 2.00–2.12 Å. The Cu–Cl bond length is 2.30 Å. In the fourth Cu2+ site, Cu2+ is bonded in a square co-planar geometry to two equivalent O2- and two equivalent Cl1- atoms. Both Cu–O bond lengths are 1.91 Å. Both Cu–Cl bond lengths are 2.34 Å. In the fifth Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.94 Å) and two longer (1.99 Å) Cu–O bond length. Both Cu–Cl bond lengths are 2.88 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.74 Å) and one longer (1.75 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.74 Å) and two longer (1.77 Å) Se–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Cu2+ atoms to form corner-sharing OCu4 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Cu2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Se4+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cu2+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two Cu2+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5Cu4ClF17 by Materials Project

Ba5Cu4ClF17 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Cl1- and nine F1- atoms. The Ba–Cl bond length is 3.47 Å. There are a spread of Ba–F bond distances ranging from 2.73–2.94 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.71–2.89 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to two equivalent Cl1- and eight F1- atoms. Both Ba–Cl bond lengths are 3.42 Å. There are a spread of Ba–F bond distances ranging from 2.66–2.93 Å. In the fourth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine F1- atoms. There are six shorter (2.80 Å) and three longer (2.82 Å) Ba–F bond lengths. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to one Cl1- and four F1- atoms to form distorted CuClF4 square pyramids that share corners with two equivalent CuF6 octahedra and corners with two equivalent CuClF4 square pyramids. The corner-sharing octahedral tilt angles are 62°. The Cu–Cl bond length is 2.59 Å. There is two shorter (1.88 Å) and two longer (1.97 Å) Cu–F bond length. In the second Cu2+ site, Cu2+ is bonded to five F1- atoms to form corner-sharing CuF5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are three shorter (1.93 Å) and two longer (2.09 Å) Cu–F bond lengths. In the third Cu2+ site, Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share a cornercorner with one CuClF4 square pyramid and a cornercorner with one CuF5 trigonal bipyramid. There are a spread of Cu–F bond distances ranging from 1.94–2.37 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 12-coordinate geometry to six Ba2+ and six F1- atoms. There are three shorter (3.42 Å) and three longer (3.50 Å) Cl–F bond lengths. In the second Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three equivalent Cu2+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Cu2+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+, one Cu2+, and two equivalent Cl1- atoms. In the third F1- site, F1- is bonded to three Ba2+ and one Cu2+ atom to form distorted edge-sharing FBa3Cu tetrahedra. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two Cu2+, and one Cl1- atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to one Ba2+ and two Cu2+ atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Cu2+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SeS4N3Cl5 by Materials Project

N3SeS4Cl5 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two N3SeS4Cl5 ribbons oriented in the (1, 0, 0) direction. there are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.56 Å) N–S bond length. In the second N5+ site, N5+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.57 Å) N–S bond length. In the third N5+ site, N5+ is bonded in a bent 150 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.58 Å. Se2- is bonded to six Cl1- atoms to form edge-sharing SeCl6 octahedra. There are a spread of Se–Cl bond distances ranging from 2.25–2.83 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one N5+ and one Cl1- atom. The S–Cl bond length is 3.09 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one N5+ and one Cl1- atom. The S–Cl bond length is 3.00 Å. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two N5+ atoms. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to two N5+ and one Cl1- atom. The S–Cl bond length is 3.66 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Se2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se2- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Se2- atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to two equivalent Se2- and three S2- atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoS3(NCl4)2 by Materials Project

MoNSCl6NS2Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four MoNSCl6 clusters and four NS2Cl2 clusters. In each MoNSCl6 cluster, Mo6+ is bonded in a distorted octahedral geometry to one N4+ and five Cl1- atoms. The Mo–N bond length is 1.80 Å. There are a spread of Mo–Cl bond distances ranging from 2.34–2.50 Å. N4+ is bonded in a distorted linear geometry to one Mo6+ and one S2- atom. The N–S bond length is 1.56 Å. S2- is bonded in a 2-coordinate geometry to one N4+ and one Cl1- atom. The S–Cl bond length is 2.10 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Mo6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Mo6+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In each NS2Cl2 cluster, N4+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.54 Å) and one longer (1.55 Å) N–S bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one N4+ and one Cl1- atom. The S–Cl bond length is 2.02 Å. In the second S2- site, S2- is bonded in a distorted water-like geometry to one N4+ and one Cl1- atom. The S–Cl bond length is 2.03 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd7(S2Cl3)3 by Materials Project

Nd7(S2Cl3)3 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to four equivalent S2- and four equivalent Cl1- atoms. There are two shorter (2.82 Å) and two longer (2.93 Å) Nd–S bond lengths. There are two shorter (2.89 Å) and two longer (3.25 Å) Nd–Cl bond lengths. In the second Nd3+ site, Nd3+ is bonded to four S2- and three Cl1- atoms to form a mixture of distorted edge and corner-sharing NdS4Cl3 pentagonal bipyramids. There are a spread of Nd–S bond distances ranging from 2.78–2.90 Å. There are a spread of Nd–Cl bond distances ranging from 2.77–3.05 Å. In the third Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to two equivalent S2- and five Cl1- atoms. There are one shorter (2.76 Å) and one longer (2.78 Å) Nd–S bond lengths. There are a spread of Nd–Cl bond distances ranging from 2.84–3.04 Å. In the fourth Nd3+ site, Nd3+ is bonded to four S2- and three Cl1- atoms to form a mixture of distorted edge and corner-sharing NdS4Cl3 pentagonal bipyramids. There are a spread of Nd–S bond distances ranging from 2.76–2.91 Å. There are a spread of Nd–Cl bond distances ranging from 2.87–2.99 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Nd3+ atoms to form a mixture of distorted edge and corner-sharing SNd4 tetrahedra. In the second S2- site, S2- is bonded to four Nd3+ atoms to form a mixture of distorted edge and corner-sharing SNd4 tetrahedra. In the third S2- site, S2- is bonded to four Nd3+ atoms to form distorted SNd4 tetrahedra that share corners with two equivalent SNd4 tetrahedra, corners with two equivalent ClNd4 tetrahedra, an edgeedge with one ClNd4 tetrahedra, and edges with three SNd4 tetrahedra. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent Nd3+ atoms to form distorted ClNd4 tetrahedra that share corners with four equivalent SNd4 tetrahedra, edges with two equivalent SNd4 tetrahedra, and edges with two equivalent ClNd4 tetrahedra. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Nd3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two equivalent Nd3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Nd3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Nd3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba9LiSi10C(ClO4)7 by Materials Project

LiBa9Si10C(O4Cl)7 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra. There is two shorter (1.93 Å) and two longer (1.99 Å) Li–O bond length. There are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are a spread of Ba–O bond distances ranging from 2.61–3.27 Å. The Ba–Cl bond length is 3.53 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to six O2- and three Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.38 Å. There are a spread of Ba–Cl bond distances ranging from 3.12–3.51 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to five O2- and five Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.86–3.12 Å. There are a spread of Ba–Cl bond distances ranging from 3.00–3.54 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five Cl1- atoms. All Ba–O bond lengths are 2.79 Å. There are a spread of Ba–Cl bond distances ranging from 3.31–3.52 Å. There are three 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 LiO4 tetrahedra and corners with three 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 corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.31 Å) C–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Ba2+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ba2+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted L-shaped geometry to one Li1+, three Ba2+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Li1+, two equivalent Ba2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ba2+ and two equivalent Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Si4+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C4+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five Ba2+ atoms to form face-sharing ClBa5 square pyramids. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Ba2+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Ba2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to five Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Cu2(ClO2)2 by Materials Project

Ba3Cu2O4Cl2 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to eight equivalent O2- and one Cl1- atom. There are four shorter (2.68 Å) and four longer (3.04 Å) Ba–O bond lengths. The Ba–Cl bond length is 3.56 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five Cl1- atoms. All Ba–O bond lengths are 2.80 Å. There are three shorter (3.20 Å) and two longer (3.59 Å) Ba–Cl bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five Cl1- atoms. All Ba–O bond lengths are 2.80 Å. There are a spread of Ba–Cl bond distances ranging from 3.28–3.46 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square pyramidal geometry to four equivalent O2- and one Cl1- atom. All Cu–O bond lengths are 2.01 Å. The Cu–Cl bond length is 2.63 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.02 Å. O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu2+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to five Ba2+ and one Cu2+ atom. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2TaCl3O4 by Materials Project

La2TaO4Cl3 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are two shorter (2.43 Å) and two longer (2.48 Å) La–O bond lengths. There are a spread of La–Cl bond distances ranging from 3.09–3.23 Å. In the second La3+ site, La3+ is bonded in a distorted bent 120 degrees geometry to two equivalent O2- and seven Cl1- atoms. Both La–O bond lengths are 2.30 Å. There are a spread of La–Cl bond distances ranging from 3.01–3.22 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to four equivalent O2- and five Cl1- atoms. All La–O bond lengths are 2.44 Å. There are a spread of La–Cl bond distances ranging from 3.02–3.29 Å. In the fourth La3+ site, La3+ is bonded in a distorted bent 120 degrees geometry to two equivalent O2- and four equivalent Cl1- atoms. Both La–O bond lengths are 2.32 Å. All La–Cl bond lengths are 2.99 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to five O2- atoms to form corner-sharing TaO5 trigonal bipyramids. There are a spread of Ta–O bond distances ranging from 1.89–1.99 Å. In the second Ta5+ site, Ta5+ is bonded to five O2- atoms to form corner-sharing TaO5 trigonal bipyramids. There are a spread of Ta–O bond distances ranging from 1.87–1.99 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent La3+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent La3+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent La3+ and one Ta5+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent La3+ and one Ta5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent La3+ and one Ta5+ atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four equivalent La3+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three La3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three La3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd5Te2Cl3O10 by Materials Project

Nd5Te2O10Cl3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 5-coordinate geometry to five O2- and three Cl1- atoms. There are a spread of Nd–O bond distances ranging from 2.27–2.47 Å. There are one shorter (3.06 Å) and two longer (3.20 Å) Nd–Cl bond lengths. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Nd–O bond distances ranging from 2.33–2.71 Å. The Nd–Cl bond length is 3.02 Å. In the third Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.44 Å) and four longer (2.59 Å) Nd–O bond lengths. Te4+ is bonded in a 3-coordinate geometry to three O2- and two equivalent Cl1- atoms. There is one shorter (1.86 Å) and two longer (1.93 Å) Te–O bond length. There are one shorter (3.17 Å) and one longer (3.45 Å) Te–Cl bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Nd3+, one Te4+, and two equivalent Cl1- atoms. Both O–Cl bond lengths are 3.28 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Nd3+, two equivalent Te4+, and two equivalent O2- atoms. In the second Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Nd3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Hg2S3ClO12 by Materials Project

Rb3Hg2S3O12Cl crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are a spread of Rb–O bond distances ranging from 2.97–3.52 Å. The Rb–Cl bond length is 3.53 Å. In the second Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to nine O2- and two equivalent Cl1- atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.62 Å. There are one shorter (3.78 Å) and one longer (3.85 Å) Rb–Cl bond lengths. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to eight O2- and one Cl1- atom. There are a spread of Rb–O bond distances ranging from 2.86–3.35 Å. The Rb–Cl bond length is 3.43 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to five O2- atoms to form distorted HgO5 trigonal bipyramids that share corners with five SO4 tetrahedra. There are a spread of Hg–O bond distances ranging from 2.18–2.57 Å. In the second Hg2+ site, Hg2+ is bonded to four O2- and one Cl1- atom to form distorted HgClO4 trigonal bipyramids that share corners with four SO4 tetrahedra. There are a spread of Hg–O bond distances ranging from 2.15–2.94 Å. The Hg–Cl bond length is 2.36 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three HgO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.56 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three HgO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.46–1.55 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three HgO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one Hg2+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one Hg2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Hg2+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one Hg2+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one Hg2+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Hg2+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to two Rb1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to three Rb1+, one Hg2+, and one S6+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Hg2+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Hg2+, and one S6+ atom. Cl1- is bonded in a distorted single-bond geometry to four Rb1+ and one Hg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KBS4(ClO3)4 by Materials Project

KBS4(O3Cl)4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. K1+ is bonded to six O2- atoms to form distorted KO6 pentagonal pyramids that share corners with six SClO3 tetrahedra. There are a spread of K–O bond distances ranging from 2.74–2.92 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four SClO3 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.49 Å. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to three O2- and one Cl1- atom to form distorted SClO3 tetrahedra that share a cornercorner with one KO6 pentagonal pyramid and a cornercorner with one BO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.56 Å. The S–Cl bond length is 2.03 Å. In the second S6+ site, S6+ is bonded to three O2- and one Cl1- atom to form distorted SClO3 tetrahedra that share corners with two equivalent KO6 pentagonal pyramids and a cornercorner with one BO4 tetrahedra. There is two shorter (1.44 Å) and one longer (1.56 Å) S–O bond length. The S–Cl bond length is 2.02 Å. In the third S6+ site, S6+ is bonded to three O2- and one Cl1- atom to form distorted SClO3 tetrahedra that share a cornercorner with one KO6 pentagonal pyramid and a cornercorner with one BO4 tetrahedra. There is two shorter (1.43 Å) and one longer (1.56 Å) S–O bond length. The S–Cl bond length is 2.05 Å. In the fourth S6+ site, S6+ is bonded to three O2- and one Cl1- atom to form distorted SClO3 tetrahedra that share corners with two equivalent KO6 pentagonal pyramids and a cornercorner with one BO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.55 Å. The S–Cl bond length is 2.03 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S6+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one S6+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one S6+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba12Cl5F19 by Materials Project

Ba12F19Cl5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to four equivalent Cl1- and five F1- atoms. All Ba–Cl bond lengths are 3.40 Å. There are a spread of Ba–F bond distances ranging from 2.54–2.73 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two equivalent Cl1- and seven F1- atoms. Both Ba–Cl bond lengths are 3.37 Å. There are a spread of Ba–F bond distances ranging from 2.62–3.07 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to two equivalent Cl1- and seven F1- atoms. Both Ba–Cl bond lengths are 3.43 Å. There are a spread of Ba–F bond distances ranging from 2.67–2.77 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 12-coordinate geometry to six Ba2+ and eight F1- atoms. There are a spread of Cl–F bond distances ranging from 3.45–3.53 Å. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six equivalent Ba2+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Ba2+ and six equivalent Cl1- atoms. In the second F1- site, F1- is bonded to four Ba2+ and two equivalent Cl1- atoms to form a mixture of edge, face, and corner-sharing FBa4Cl2 tetrahedra. In the third F1- site, F1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. In the fourth F1- site, F1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the fifth F1- site, F1- is bonded to four Ba2+ and two equivalent Cl1- atoms to form a mixture of face and corner-sharing FBa4Cl2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PdSCl by Materials Project

PdSCl is Copper structured and crystallizes in the monoclinic P2_1/c 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 square co-planar geometry to two S1- and two Cl1- atoms. Both Pd–S bond lengths are 2.30 Å. Both Pd–Cl bond lengths are 2.39 Å. 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 2.30 Å. Both Pd–Cl bond lengths are 2.39 Å. In the third 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 2.30 Å. Both Pd–Cl bond lengths are 2.39 Å. In the fourth 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 2.30 Å. Both Pd–Cl bond lengths are 2.39 Å. There are four 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 2.13 Å. In the second S1- site, S1- is bonded in a 3-coordinate geometry to two Pd2+ and one S1- atom. The S–S bond length is 2.13 Å. In the third S1- site, S1- is bonded in a 3-coordinate geometry to two Pd2+ and one S1- atom. In the fourth S1- site, S1- is bonded in a 2-coordinate geometry to two Pd2+ and one S1- atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two Pd2+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two Pd2+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two Pd2+ atoms. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoSeS2Cl5 by Materials Project

MoSeS2Cl5 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four MoSeS2Cl5 clusters. Mo5+ is bonded to four S2- and three Cl1- atoms to form distorted face-sharing MoS4Cl3 pentagonal bipyramids. There are one shorter (2.43 Å) and three longer (2.44 Å) Mo–S bond lengths. There are a spread of Mo–Cl bond distances ranging from 2.40–2.48 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 2.24–2.66 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Mo5+, one S2-, and two Cl1- atoms. The S–S bond length is 2.01 Å. There are one shorter (3.24 Å) and one longer (3.28 Å) S–Cl bond lengths. In the second S2- site, S2- is bonded in a 8-coordinate geometry to two equivalent Mo5+, one S2-, and two equivalent Cl1- atoms. There are one shorter (3.09 Å) and one longer (3.20 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 Mo5+ and one Se4+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Mo5+ and one Se4+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Mo5+ and two equivalent S2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2RuNCl5O by Materials Project

K2RuNOCl5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.29–3.82 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.29–3.83 Å. Ru2+ is bonded in a distorted octahedral geometry to one N3+ and five Cl1- atoms. The Ru–N bond length is 1.74 Å. There are a spread of Ru–Cl bond distances ranging from 2.38–2.41 Å. N3+ is bonded in a distorted linear geometry to one Ru2+ and one O2- atom. The N–O bond length is 1.17 Å. O2- is bonded in a single-bond geometry to one N3+ and one Cl1- atom. The O–Cl bond length is 3.24 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Ru2+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Ru2+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Ru2+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Ru2+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+, one Ru2+, and one O2- atom.

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 As2Pb4S6ICl by Materials Project

Pb4As2S6ICl crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to four S2-, one I1-, and two equivalent Cl1- atoms. There are a spread of Pb–S bond distances ranging from 2.80–3.26 Å. The Pb–I bond length is 3.50 Å. Both Pb–Cl bond lengths are 3.66 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to four S2-, two equivalent I1-, and one Cl1- atom. There are a spread of Pb–S bond distances ranging from 2.82–3.26 Å. Both Pb–I bond lengths are 3.67 Å. The Pb–Cl bond length is 3.58 Å. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to six S2-, one I1-, and one Cl1- atom. There are a spread of Pb–S bond distances ranging from 2.86–3.53 Å. The Pb–I bond length is 3.14 Å. The Pb–Cl bond length is 3.53 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to six S2-, one I1-, and one Cl1- atom. There are a spread of Pb–S bond distances ranging from 2.88–3.55 Å. The Pb–I bond length is 3.68 Å. The Pb–Cl bond length is 2.78 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are one shorter (2.27 Å) and two longer (2.28 Å) As–S bond lengths. In the second As3+ site, As3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.26 Å) and two longer (2.28 Å) As–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one As3+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one As3+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to four Pb2+ and one As3+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one As3+ atom. I1- is bonded in a 1-coordinate geometry to five Pb2+ atoms. Cl1- is bonded in a distorted single-bond geometry to five Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SeS2(NCl)2 by Materials Project

SeS2(NCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two SeS2(NCl)2 clusters. there are four inequivalent N4+ sites. In the first N4+ site, N4+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.80 Å. The N–S bond length is 1.58 Å. In the second N4+ site, N4+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.61 Å) N–S bond length. In the third N4+ site, N4+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.81 Å. The N–S bond length is 1.59 Å. In the fourth N4+ site, N4+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.61 Å) N–S bond length. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one N4+ and three Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.48–3.10 Å. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to one N4+, one S2-, and four Cl1- atoms. The Se–S bond length is 2.33 Å. There are a spread of Se–Cl bond distances ranging from 2.33–3.40 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two N4+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two N4+ atoms. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one N4+ and one Cl1- atom. The S–Cl bond length is 3.12 Å. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one N4+, one Se2-, and one Cl1- atom. The S–Cl bond length is 3.13 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Se2- and two S2- atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Se2- atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Se2- atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Se2- atom.

36 MATERIALS SCIENCE↗