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DOE OSTI2020

Materials Data on Ba3Sr(ClF)4 by Materials Project

Ba3Sr(ClF)4 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to five Cl1- and four equivalent F1- atoms. There are one shorter (3.27 Å) and four longer (3.30 Å) Ba–Cl bond lengths. All Ba–F bond lengths are 2.68 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to five Cl1- and four equivalent F1- atoms. There are one shorter (3.22 Å) and four longer (3.31 Å) Ba–Cl bond lengths. All Ba–F bond lengths are 2.68 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to five Cl1- and four equivalent F1- atoms. There are one shorter (3.24 Å) and four longer (3.29 Å) Ba–Cl bond lengths. All Ba–F bond lengths are 2.68 Å. Sr2+ is bonded in a 9-coordinate geometry to five Cl1- and four equivalent F1- atoms. There are one shorter (3.13 Å) and four longer (3.28 Å) Sr–Cl bond lengths. All Sr–F bond lengths are 2.57 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Sr2+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Ba2+, four equivalent Sr2+, and four equivalent F1- atoms. All Cl–F bond lengths are 3.25 Å. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. In the second F1- site, F1- is bonded to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Cl1- atoms to form a mixture of edge, face, and corner-sharing FBa2Sr2Cl2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs5Re6S8Cl7 by Materials Project

Cs5Re6S8Cl7 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to four S2- and five Cl1- atoms. There are a spread of Cs–S bond distances ranging from 3.66–3.84 Å. There are a spread of Cs–Cl bond distances ranging from 3.31–3.91 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to six S2- and four Cl1- atoms. There are three shorter (3.63 Å) and three longer (4.01 Å) Cs–S bond lengths. There are one shorter (3.67 Å) and three longer (3.73 Å) Cs–Cl bond lengths. In the third Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to six S2- and three equivalent Cl1- atoms. There are three shorter (3.66 Å) and three longer (4.00 Å) Cs–S bond lengths. All Cs–Cl bond lengths are 3.66 Å. There are two inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to four S2- and one Cl1- atom to form edge-sharing ReS4Cl square pyramids. There are one shorter (2.42 Å) and three longer (2.43 Å) Re–S bond lengths. The Re–Cl bond length is 2.45 Å. In the second Re3+ site, Re3+ is bonded to four S2- and one Cl1- atom to form edge-sharing ReS4Cl square pyramids. There are one shorter (2.42 Å) and three longer (2.43 Å) Re–S bond lengths. The Re–Cl bond length is 2.44 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Cs1+ and three Re3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Cs1+ and three Re3+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Cs1+ and three equivalent Re3+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Cs1+ and three equivalent Re3+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cs1+ and one Re3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cs1+ and one Re3+ atom. In the third Cl1- site, Cl1- is bonded in a tetrahedral geometry to four Cs1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfHg4(PCl3)2 by Materials Project

HfHg4(PCl3)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Hf4+ is bonded to six Cl1- atoms to form HfCl6 octahedra that share corners with two equivalent HgP2Cl4 octahedra and an edgeedge with one HgP2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Hf–Cl bond distances ranging from 2.45–2.50 Å. There are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two P3- and four Cl1- atoms to form distorted HgP2Cl4 octahedra that share corners with two equivalent HfCl6 octahedra, an edgeedge with one HfCl6 octahedra, and an edgeedge with one HgP2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are one shorter (2.46 Å) and one longer (2.47 Å) Hg–P bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.14–3.32 Å. In the second Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two P3- and four Cl1- atoms. There are one shorter (2.43 Å) and one longer (2.44 Å) Hg–P bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.26–3.52 Å. In the third Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two P3- and four Cl1- atoms. There are one shorter (2.45 Å) and one longer (2.46 Å) Hg–P bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.11–3.45 Å. In the fourth Hg2+ site, Hg2+ is bonded in a distorted square co-planar geometry to two P3- and two Cl1- atoms. There are one shorter (2.44 Å) and one longer (2.45 Å) Hg–P bond lengths. There are one shorter (3.27 Å) and one longer (3.47 Å) Hg–Cl bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to four Hg2+ atoms to form corner-sharing PHg4 tetrahedra. In the second P3- site, P3- is bonded to four Hg2+ atoms to form corner-sharing PHg4 tetrahedra. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Hf4+ and two Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hf4+ and two Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hf4+ and two Hg2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hf4+ and two Hg2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hf4+ and four Hg2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hf4+ and two Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Cl by Materials Project

Na2Cl crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two Na2Cl sheets oriented in the (1, 0, 0) direction. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 8-coordinate geometry to four equivalent Na atoms. All Na–Na bond lengths are 3.29 Å. In the second Na site, Na is bonded in a square co-planar geometry to four equivalent Cl atoms. All Na–Cl bond lengths are 2.92 Å. In the third Na site, Na is bonded in an L-shaped geometry to two equivalent Na and two equivalent Cl atoms. Both Na–Cl bond lengths are 2.78 Å. Cl is bonded in a rectangular see-saw-like geometry to four Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Zr2Si6ClO20 by Materials Project

Na5Zr2Si6O20Cl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to four O and one Cl atom. There are a spread of Na–O bond distances ranging from 2.41–2.52 Å. The Na–Cl bond length is 2.99 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to four equivalent O and two equivalent Cl atoms. All Na–O bond lengths are 2.32 Å. Both Na–Cl bond lengths are 3.33 Å. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.11–2.13 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There is two shorter (1.63 Å) and two longer (1.65 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the second O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na and two Si atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two equivalent Na atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zr, and one Si atom. Cl is bonded to six Na atoms to form distorted corner-sharing ClNa6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbMo3Cl7 by Materials Project

RbMo3Cl7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two 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 3.34–3.42 Å. In the second Rb1+ site, Rb1+ is bonded in a distorted square co-planar geometry to four equivalent Cl1- atoms. There are two shorter (3.17 Å) and two longer (3.27 Å) Rb–Cl bond lengths. There are three inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.44–2.50 Å. In the second Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.47–2.51 Å. In the third Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are three shorter (2.49 Å) and two longer (2.50 Å) Mo–Cl bond lengths. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Rb1+ and one Mo2+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Mo2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three Mo2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and one Mo2+ atom. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and one Mo2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe8Cu3Te12(Cl5O16)2 by Materials Project

Cu3Fe8Te12O32Cl10 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional and consists of one CuCl4 cluster; one CuCl2 ribbon oriented in the (1, 0, 0) direction; and one Fe4Te6O16Cl framework. In the CuCl4 cluster, Cu1+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are two shorter (2.23 Å) and two longer (2.35 Å) Cu–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu1+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cu1+ atom. In the CuCl2 ribbon, there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Cl1- atoms to form edge-sharing CuCl4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.33 Å) Cu–Cl bond lengths. In the second Cu1+ site, Cu1+ is bonded to four Cl1- atoms to form edge-sharing CuCl4 tetrahedra. There are two shorter (2.29 Å) and two longer (2.40 Å) Cu–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Cu1+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to two Cu1+ atoms. In the Fe4Te6O16Cl framework, there are two inequivalent Fe+2.88+ sites. In the first Fe+2.88+ site, Fe+2.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Fe–O bond distances ranging from 1.99–2.21 Å. In the second Fe+2.88+ site, Fe+2.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Fe–O bond distances ranging from 1.95–2.15 Å. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (1.97 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.91 Å) and one longer (1.97 Å) Te–O bond length. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There is one shorter (1.86 Å) and two longer (1.97 Å) Te–O bond length. The Te–Cl bond length is 3.10 Å. In the fourth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There is one shorter (1.87 Å) and two longer (1.97 Å) Te–O bond length. The Te–Cl bond length is 3.07 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.88+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.88+ and one Te4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Te4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Te4+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Fe+2.88+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Fe+2.88+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.88+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.88+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.88+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.88+ and one Te4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four equivalent Te4+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four equivalent Te4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3EuCl6 by Materials Project

Rb3EuCl6 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 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.58–3.95 Å. In the second 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 3.29–3.74 Å. In the third 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 3.35–3.77 Å. There are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Eu–Cl bond distances ranging from 2.70–2.76 Å. In the second Eu3+ site, Eu3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Eu–Cl bond distances ranging from 2.73–2.76 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Eu3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Eu3+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Eu3+ atom. In the fourth Cl1- site, Cl1- is bonded to four Rb1+ and one Eu3+ atom to form distorted face-sharing ClRb4Eu square pyramids. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Eu3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Eu3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2H3ClO3 by Materials Project

Cu2(OH)3Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.01 Å. There are one shorter (2.82 Å) and one longer (2.90 Å) Cu–Cl bond lengths. 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 (1.95 Å) and two longer (2.00 Å) Cu–O bond length. Both Cu–Cl bond lengths are 2.84 Å. In the third Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.00–2.37 Å. There are three 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 0.99 Å. The H–Cl bond length is 2.09 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 2.04 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 0.99 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 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. In the third 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 Ag3Cl by Materials Project

Ag3Cl crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a 12-coordinate geometry to eight equivalent Ag and four equivalent Cl atoms. There are a spread of Ag–Ag bond distances ranging from 2.91–3.36 Å. There are two shorter (3.08 Å) and two longer (3.14 Å) Ag–Cl bond lengths. In the second Ag site, Ag is bonded in a 12-coordinate geometry to eight equivalent Ag and four equivalent Cl atoms. There are a spread of Ag–Ag bond distances ranging from 2.91–3.36 Å. There are two shorter (3.08 Å) and two longer (3.14 Å) Ag–Cl bond lengths. Cl is bonded to twelve Ag atoms to form a mixture of distorted face and corner-sharing ClAg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3TiCl6 by Materials Project

K3TiCl6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.15–3.55 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.05–3.61 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.25–3.78 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Ti–Cl bond distances ranging from 2.43–2.45 Å. In the second Ti3+ site, Ti3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Ti–Cl bond distances ranging from 2.41–2.50 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Ti3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Ti3+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Ti3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Ti3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Ti3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five K1+ and one Ti3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba10Fe8Pt2Cl2O25 by Materials Project

Ba10Fe8Pt2O25Cl2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are six 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 three shorter (2.66 Å) and six longer (3.05 Å) Ba–O bond lengths. The Ba–Cl bond length is 3.07 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are three shorter (2.71 Å) and six longer (3.01 Å) Ba–O bond lengths. The Ba–Cl bond length is 3.06 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six equivalent O2- and three equivalent Cl1- atoms. All Ba–O bond lengths are 2.88 Å. All Ba–Cl bond lengths are 3.42 Å. In the fourth Ba2+ site, Ba2+ is bonded to nine O2- and three equivalent Cl1- atoms to form distorted BaCl3O9 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, edges with six equivalent BaCl3O9 cuboctahedra, edges with six equivalent FeO4 tetrahedra, and faces with two equivalent FeO6 octahedra. There are six shorter (3.04 Å) and three longer (3.42 Å) Ba–O bond lengths. All Ba–Cl bond lengths are 3.42 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with nine BaCl3O9 cuboctahedra, corners with three equivalent FeO6 octahedra, faces with three equivalent FeO6 octahedra, faces with three equivalent PtO6 octahedra, and a faceface with one FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ba–O bond distances ranging from 2.98–3.27 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.84 Å) and six longer (3.00 Å) Ba–O bond lengths. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent FeO6 octahedra, a cornercorner with one FeO4 tetrahedra, edges with three equivalent BaCl3O9 cuboctahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 11°. There is one shorter (1.84 Å) and three longer (1.89 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Fe–O bond lengths are 1.85 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO4 tetrahedra, faces with four BaCl3O9 cuboctahedra, and a faceface with one PtO6 octahedra. There are three shorter (1.98 Å) and three longer (2.14 Å) Fe–O bond lengths. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent BaO12 cuboctahedra and a faceface with one PtO6 octahedra. There are three shorter (2.02 Å) and three longer (2.11 Å) Fe–O bond lengths. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share faces with three equivalent BaO12 cuboctahedra and faces with two FeO6 octahedra. There are three shorter (2.03 Å) and three longer (2.04 Å) Pt–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+, one Fe3+, and one Pt4+ atom to form distorted OBa4FePt octahedra that share corners with eleven OBa4FePt octahedra, a cornercorner with one ClBa5 trigonal bipyramid, edges with two equivalent OBa4FePt octahedra, and faces with six OBa4FePt octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the second O2- site, O2- is bonded to four Ba2+, one Fe3+, and one Pt4+ atom to form a mixture of distorted edge, corner, and face-sharing OBa4FePt octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the third O2- site, O2- is bonded in a linear geometry to three equivalent Ba2+, two equivalent Fe3+, and three equivalent Cl1- atoms. All O–Cl bond lengths are 3.42 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Fe3+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Fe3+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five Ba2+ atoms to form ClBa5 trigonal bipyramids that share corners with six equivalent OBa4FePt octahedra and corners with six equivalent ClBa5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 44°. In the second Cl1- site, Cl1- is bonded in a 8-coordinate geometry to five Ba2+ and three equivalent O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K6Pd3(BrCl2)4 by Materials Project

K6Pd3(BrCl2)4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a body-centered cubic geometry to two equivalent Br1- and six Cl1- atoms. Both K–Br bond lengths are 3.44 Å. There are four shorter (3.32 Å) and two longer (3.34 Å) K–Cl bond lengths. In the second K1+ site, K1+ is bonded in a body-centered cubic geometry to four Br1- and four Cl1- atoms. There are two shorter (3.38 Å) and two longer (3.39 Å) K–Br bond lengths. All K–Cl bond lengths are 3.35 Å. In the third K1+ site, K1+ is bonded in a body-centered cubic geometry to two equivalent Br1- and six Cl1- atoms. Both K–Br bond lengths are 3.44 Å. There are a spread of K–Cl bond distances ranging from 3.30–3.36 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to two Br1- and two equivalent Cl1- atoms. There are one shorter (2.47 Å) and one longer (2.48 Å) Pd–Br bond lengths. Both Pd–Cl bond lengths are 2.34 Å. In the second Pd2+ site, Pd2+ is bonded in a rectangular see-saw-like geometry to one Br1- and three Cl1- atoms. The Pd–Br bond length is 2.47 Å. There are a spread of Pd–Cl bond distances ranging from 2.33–2.35 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent K1+ and one Pd2+ atom to form distorted BrK4Pd square pyramids that share a cornercorner with one BrK4Pd square pyramid, corners with twelve ClK4Pd square pyramids, edges with two equivalent BrK4Pd square pyramids, edges with four ClK4Pd square pyramids, and faces with two equivalent ClK4Pd square pyramids. In the second Br1- site, Br1- is bonded to four K1+ and one Pd2+ atom to form distorted BrK4Pd square pyramids that share corners with two equivalent BrK4Pd square pyramids, corners with eleven ClK4Pd square pyramids, edges with three BrK4Pd square pyramids, edges with three ClK4Pd square pyramids, and faces with two ClK4Pd square pyramids. In the third Br1- site, Br1- is bonded to four equivalent K1+ and one Pd2+ atom to form distorted BrK4Pd square pyramids that share corners with five BrK4Pd square pyramids, corners with eight ClK4Pd square pyramids, edges with two equivalent ClK4Pd square pyramids, edges with four BrK4Pd square pyramids, and faces with two equivalent ClK4Pd square pyramids. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four K1+ and one Pd2+ atom to form distorted ClK4Pd square pyramids that share corners with five BrK4Pd square pyramids, corners with eight ClK4Pd square pyramids, edges with two BrK4Pd square pyramids, edges with four ClK4Pd square pyramids, and faces with two ClK4Pd square pyramids. In the second Cl1- site, Cl1- is bonded to four K1+ and one Pd2+ atom to form distorted ClK4Pd square pyramids that share corners with six BrK4Pd square pyramids, corners with seven ClK4Pd square pyramids, edges with two BrK4Pd square pyramids, edges with four ClK4Pd square pyramids, a faceface with one BrK4Pd square pyramid, and a faceface with one ClK4Pd square pyramid. In the third Cl1- site, Cl1- is bonded to four K1+ and one Pd2+ atom to form distorted ClK4Pd square pyramids that share corners with six BrK4Pd square pyramids, corners with seven ClK4Pd square pyramids, an edgeedge with one BrK4Pd square pyramid, edges with five ClK4Pd square pyramids, and faces with two BrK4Pd square pyramids. In the fourth Cl1- site, Cl1- is bonded to four equivalent K1+ and one Pd2+ atom to form distorted ClK4Pd square pyramids that share corners with four equivalent BrK4Pd square pyramids, corners with nine ClK4Pd square pyramids, an edgeedge with one BrK4Pd square pyramid, edges with five ClK4Pd square pyramids, a faceface with one BrK4Pd square pyramid, and a faceface with one ClK4Pd square pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuN6(ClO4)3 by Materials Project

(CuN4)2N2(N(O4Cl)2)2(ClO4)2 crystallizes in the tetragonal P-42_1m space group. The structure is two-dimensional and consists of two ammonia molecules; two nsc1302 molecules; two ClO4 clusters; and one N(O4Cl)2 sheet oriented in the (0, 0, 1) direction. In each ClO4 cluster, there are two 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 1.49 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.44 Å. Cl1- is bonded in a tetrahedral geometry to four O2- atoms. In the N(O4Cl)2 sheet, N+4.33+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All N–O bond lengths are 2.23 Å. There are three 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 1.43 Å. In the second 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 third O2- site, O2- is bonded in a distorted single-bond geometry to one N+4.33+ and one Cl1- atom. The O–Cl bond length is 1.50 Å. Cl1- is bonded in a tetrahedral geometry to four O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Cl2 by Materials Project

Na3Cl2 crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to two equivalent Na and six equivalent Cl atoms. Both Na–Na bond lengths are 3.36 Å. There are a spread of Na–Cl bond distances ranging from 2.95–3.23 Å. In the second Na site, Na is bonded in a body-centered cubic geometry to eight equivalent Cl atoms. All Na–Cl bond lengths are 3.13 Å. In the third Na site, Na is bonded in a 8-coordinate geometry to ten Na atoms. Both Na–Na bond lengths are 3.71 Å. Cl is bonded in a body-centered cubic geometry to eight Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3GdCl6 by Materials Project

K3GdCl6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.05–3.69 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.28–3.90 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.16–3.67 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Gd–Cl bond distances ranging from 2.67–2.70 Å. In the second Gd3+ site, Gd3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Gd–Cl bond distances ranging from 2.63–2.71 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four K1+ and one Gd3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five K1+ and one Gd3+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Gd3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Gd3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Gd3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Gd3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NClO3 by Materials Project

ClONO2 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one ClONO2 sheet oriented in the (0, 0, 1) direction. N is bonded in a distorted single-bond geometry to one O and one Cl atom. The N–O bond length is 1.14 Å. The N–Cl bond length is 2.23 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one N atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent O and one Cl atom. Both O–O bond lengths are 1.91 Å. The O–Cl bond length is 1.87 Å. Cl is bonded in a T-shaped geometry to one N and two equivalent O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3Te4ClO15 by Materials Project

Ta3Te4O15Cl crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 4–30°. There are a spread of Ta–O bond distances ranging from 1.95–2.04 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 4–30°. There are a spread of Ta–O bond distances ranging from 1.87–2.12 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Ta–O bond distances ranging from 1.90–2.10 Å. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There is one shorter (1.91 Å) and two longer (1.92 Å) Te–O bond length. The Te–Cl bond length is 3.30 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.89–1.93 Å. The Te–Cl bond length is 3.33 Å. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.89–1.93 Å. The Te–Cl bond length is 3.23 Å. In the fourth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There is one shorter (1.90 Å) and two longer (1.92 Å) Te–O bond length. The Te–Cl bond length is 3.21 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ta5+ and one Te4+ atom. In the second O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.32 Å. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ta5+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ta5+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Ta5+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ta5+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Te4+ atom. In the fourteenth O2- site, O2- is bonded in a linear geometry to one Ta5+ and one Te4+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Te4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Te4+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Te4+ and two equivalent O2- atoms.

36 MATERIALS SCIENCE↗