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DOE OSTI2020

Materials Data on Cs2SbCl6 by Materials Project

Cs2SbCl6 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Cs is bonded to twelve Cl atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with four SbCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.77–3.83 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six Cl atoms to form SbCl6 octahedra that share faces with eight equivalent CsCl12 cuboctahedra. All Sb–Cl bond lengths are 2.50 Å. In the second Sb site, Sb is bonded to six Cl atoms to form SbCl6 octahedra that share faces with eight equivalent CsCl12 cuboctahedra. There are two shorter (2.57 Å) and four longer (2.58 Å) Sb–Cl bond lengths. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded to four equivalent Cs and one Sb atom to form a mixture of distorted corner, edge, and face-sharing ClCs4Sb square pyramids. In the second Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent Cs and one Sb atom. In the third Cl site, Cl is bonded to four equivalent Cs and one Sb atom to form a mixture of distorted corner, edge, and face-sharing ClCs4Sb square pyramids. In the fourth Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent Cs and one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd4C2Cl3 by Materials Project

Gd4C2Cl3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Gd sites. In the first Gd site, Gd is bonded to two equivalent C and four Cl atoms to form distorted GdC2Cl4 octahedra that share corners with four GdC3Cl3 octahedra and edges with ten GdC2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. Both Gd–C bond lengths are 2.43 Å. There are a spread of Gd–Cl bond distances ranging from 2.68–3.04 Å. In the second Gd site, Gd is bonded to four C and two equivalent Cl atoms to form a mixture of edge and corner-sharing GdC4Cl2 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Gd–C bond distances ranging from 2.61–2.68 Å. Both Gd–Cl bond lengths are 2.90 Å. In the third Gd site, Gd is bonded to three C and three Cl atoms to form distorted GdC3Cl3 octahedra that share corners with six GdC2Cl4 octahedra and edges with ten GdC3Cl3 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are two shorter (2.48 Å) and one longer (2.55 Å) Gd–C bond lengths. There are one shorter (2.82 Å) and two longer (3.04 Å) Gd–Cl bond lengths. In the fourth Gd site, Gd is bonded to three C and three Cl atoms to form a mixture of edge and corner-sharing GdC3Cl3 octahedra. The corner-sharing octahedra tilt angles range from 1–17°. There are two shorter (2.53 Å) and one longer (2.58 Å) Gd–C bond lengths. There are one shorter (2.84 Å) and two longer (2.87 Å) Gd–Cl bond lengths. There are two inequivalent C sites. In the first C site, C is bonded to six Gd atoms to form CGd6 octahedra that share corners with two equivalent ClGd5 square pyramids, edges with six CGd6 octahedra, and edges with three equivalent ClGd5 square pyramids. In the second C site, C is bonded to six Gd atoms to form CGd6 octahedra that share corners with two equivalent CGd6 octahedra, corners with two equivalent ClGd5 square pyramids, edges with six CGd6 octahedra, and an edgeedge with one ClGd5 square pyramid. The corner-sharing octahedral tilt angles are 5°. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted rectangular see-saw-like geometry to four Gd atoms. In the second Cl site, Cl is bonded to five Gd atoms to form distorted ClGd5 square pyramids that share corners with four CGd6 octahedra, edges with four CGd6 octahedra, and edges with four equivalent ClGd5 square pyramids. The corner-sharing octahedral tilt angles are 13°. In the third Cl site, Cl is bonded in a 3-coordinate geometry to three Gd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2TlCl5O by Materials Project

Rb2TlOCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb is bonded in a 7-coordinate geometry to seven Cl atoms. There are a spread of Rb–Cl bond distances ranging from 3.30–3.72 Å. Tl is bonded in a 6-coordinate geometry to one O and five Cl atoms. The Tl–O bond length is 2.31 Å. There are a spread of Tl–Cl bond distances ranging from 2.54–2.86 Å. O is bonded in a distorted single-bond geometry to one Tl and one Cl atom. The O–Cl bond length is 2.39 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded to four equivalent Rb and one Tl atom to form a mixture of distorted edge, corner, and face-sharing ClRb4Tl square pyramids. In the second Cl site, Cl is bonded to four equivalent Rb and one Tl atom to form a mixture of distorted edge, corner, and face-sharing ClRb4Tl square pyramids. In the third Cl site, Cl is bonded in a 4-coordinate geometry to two equivalent Rb, one Tl, and one O atom. In the fourth Cl site, Cl is bonded in a 1-coordinate geometry to two equivalent Rb and one Tl atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTe(ClO)6 by Materials Project

MgTe(OCl)6 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one MgTe(OCl)6 ribbon oriented in the (0, 1, 0) direction. Mg is bonded in a distorted square co-planar geometry to four O and two equivalent Cl atoms. There are two shorter (2.02 Å) and two longer (2.09 Å) Mg–O bond lengths. Both Mg–Cl bond lengths are 2.83 Å. Te is bonded in a distorted octahedral geometry to four O and two equivalent Cl atoms. There are two shorter (1.88 Å) and two longer (2.14 Å) Te–O bond lengths. Both Te–Cl bond lengths are 2.45 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Mg and one Te atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Te and one Cl atom. The O–Cl bond length is 1.64 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.58 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one O atom. In the second Cl site, Cl is bonded in a single-bond geometry to one O atom. In the third Cl site, Cl is bonded in a distorted L-shaped geometry to one Mg and one Te atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V6SbH35C12Cl8O19 by Materials Project

V6C11H33O19CH2Cl2SbCl6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two dichloromethane molecules, two SbCl6 clusters, and two V6C11H33O19 clusters. In each SbCl6 cluster, Sb is bonded in an octahedral geometry to six Cl atoms. There are a spread of Sb–Cl bond distances ranging from 2.41–2.43 Å. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the fifth Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the sixth Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In each V6C11H33O19 cluster, there are six inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.61–2.38 Å. In the second V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.62–2.39 Å. In the third V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.62–2.34 Å. In the fourth V site, V is bonded to six O atoms to form distorted VO6 octahedra that share corners with four CH3O tetrahedra. There are a spread of V–O bond distances ranging from 1.61–2.22 Å. In the fifth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.62–2.32 Å. In the sixth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.61–2.25 Å. There are eleven inequivalent C sites. In the first C site, C is bonded in a tetrahedral geometry to three H and one O atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. In the second C site, C is bonded to three H and one O atom to form CH3O tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. In the third C site, C is bonded in a tetrahedral geometry to three H and one O atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. In the fourth C site, C is bonded in a tetrahedral geometry to three H and one O atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. In the fifth C site, C is bonded in a tetrahedral geometry to three H and one O atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. In the sixth C site, C is bonded in a tetrahedral geometry to three H and one O atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. In the seventh C site, C is bonded to three H and one O atom to form CH3O tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 57°. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. In the eighth C site, C is bonded in a tetrahedral geometry to three H and one O atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. In the ninth C site, C is bonded to three H and one O atom to form CH3O tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. In the tenth C site, C is bonded to three H and one O atom to form CH3O tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. In the eleventh C site, C is bonded in a tetrahedral geometry to three H and one O atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. There are thirty-three inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one C atom. In the second H site, H is bonded in a single-bond geometry to one C atom. In the third H site, H is bonded in a single-bond geometry to one C atom. In the fourth H site, H is bonded in a single-bond geometry to one C atom. In the fifth H site, H is bonded in a single-bond geometry to one C atom. In the sixth H site, H is bonded in a single-bond geometry to one C atom. In the seventh H site, H is bonded in a single-bond geometry to one C atom. In the eighth H site, H is bonded in a single-bond geometry to one C atom. In the ninth H site, H is bonded in a single-bond geometry to one C atom. In the tenth H site, H is bonded in a single-bond geometry to one C atom. In the eleventh H site, H is bonded in a single-bond geometry to one C atom. In the twelfth H site, H is bonded in a single-bond geometry to one C atom. In the thirteenth H site, H is bonded in a single-bond geometry to one C atom. In the fourteenth H site, H is bonded in a single-bond geometry to one C atom. In the fifteenth H site, H is bonded in a single-bond geometry to one C atom. In the sixteenth H site, H is bonded in a single-bond geometry to one C atom. In the seventeenth H site, H is bonded in a single-bond geometry to one C atom. In the eighteenth H site, H is bonded in a single-bond geometry to one C atom. In the nineteenth H site, H is bonded in a single-bond geometry to one C atom. In the twentieth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-first H site, H is bonded in a single-bond geometry to one C atom. In the twenty-second H site, H is bonded in a single-bond geometry to one C atom. In the twenty-third H site, H is bonded in a single-bond geometry to one C atom. In the twenty-fourth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-fifth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-sixth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-seventh H site, H is bonded in a single-bond geometry to one C atom. In the twenty-eighth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-ninth H site, H is bonded in a single-bond geometry to one C atom. In the thirtieth H site, H is bonded in a single-bond geometry to one C atom. In the thirty-first H site, H is bonded in a single-bond geometry to one C atom. In the thirty-second H site, H is bonded in a single-bond geometry to one C atom. In the thirty-third H site, H is bonded in a single-bond geometry to one C atom. There are nineteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one V atom. In the second O site, O is bonded in a single-bond geometry to one V atom. In the third O site, O is bonded in a single-bond geometry to one V atom. In the fourth O site, O is bonded in a single-bond geometry to one V atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the sixth O site, O is bonded in a trigonal planar geometry to two V and one C atom. In the seventh O site, O is bonded in a trigonal planar geometry to two V and one C atom. In the eighth O site, O is bonded in a trigonal planar geometry to two V and one C atom. In the ninth O site, O is bonded in a trigonal planar geometry to two V and one C atom. In the tenth O site, O is bonded in a trigonal planar geometry to two V and one C atom. In the eleventh O site, O is bonded in a trigonal planar geometry to two V and one C atom. In the twelfth O site, O is bonded in a trigonal planar geometry to two V and one C atom. In the thirteenth O site, O is bonded in a trigonal planar geometry to two V and one C atom. In the fourteenth O site, O is bonded in a trigonal planar geometry to two V and one C atom. In the fifteenth O site, O is bonded in a trigonal planar geometry to two V and one C atom. In the sixteenth O site, O is bonded in a trigonal planar geometry to two V and one C atom. In the seventeenth O site, O is bonded in an octahedral geometry to six V atoms. In the eighteenth O site, O is bonded in a single-bond geometry to one V atom. In the nineteenth O site, O is bonded in a single-bond geometry to one V atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Eu8Si4Cl7O16 by Materials Project

Li7Eu8Si4O16Cl7 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to three O2- and one Cl1- atom to form LiClO3 tetrahedra that share corners with three SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–1.98 Å. The Li–Cl bond length is 2.41 Å. In the second Li1+ site, Li1+ is bonded to three O2- and one Cl1- atom to form LiClO3 tetrahedra that share corners with three SiO4 tetrahedra. There is one shorter (1.92 Å) and two longer (1.98 Å) Li–O bond length. The Li–Cl bond length is 2.41 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Li–O bond distances ranging from 1.97–2.31 Å. The Li–Cl bond length is 2.45 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Li–O bond distances ranging from 1.98–2.30 Å. The Li–Cl bond length is 2.47 Å. In the fifth Li1+ site, Li1+ is bonded to three O2- and one Cl1- atom to form LiClO3 tetrahedra that share corners with three SiO4 tetrahedra. There is two shorter (1.92 Å) and one longer (1.96 Å) Li–O bond length. The Li–Cl bond length is 2.37 Å. In the sixth Li1+ site, Li1+ is bonded to three O2- and one Cl1- atom to form LiClO3 tetrahedra that share corners with three SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–1.94 Å. The Li–Cl bond length is 2.38 Å. In the seventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Li–O bond distances ranging from 1.90–2.24 Å. The Li–Cl bond length is 2.92 Å. There are eight inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Eu–O bond distances ranging from 2.51–2.62 Å. There are a spread of Eu–Cl bond distances ranging from 2.91–3.43 Å. In the second Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Eu–O bond distances ranging from 2.51–2.61 Å. There are a spread of Eu–Cl bond distances ranging from 2.89–3.42 Å. In the third Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Eu–O bond distances ranging from 2.51–2.85 Å. There are a spread of Eu–Cl bond distances ranging from 3.05–3.22 Å. In the fourth Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Eu–O bond distances ranging from 2.51–2.84 Å. There are a spread of Eu–Cl bond distances ranging from 3.01–3.20 Å. In the fifth Eu2+ site, Eu2+ is bonded in a 4-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Eu–O bond distances ranging from 2.45–2.57 Å. The Eu–Cl bond length is 3.14 Å. In the sixth Eu2+ site, Eu2+ is bonded in a 4-coordinate geometry to five O2- and three Cl1- atoms. There are a spread of Eu–O bond distances ranging from 2.45–3.20 Å. There are one shorter (3.06 Å) and two longer (3.16 Å) Eu–Cl bond lengths. In the seventh Eu2+ site, Eu2+ is bonded in a 7-coordinate geometry to five O2- and two Cl1- atoms. There are a spread of Eu–O bond distances ranging from 2.49–2.80 Å. There are one shorter (3.23 Å) and one longer (3.24 Å) Eu–Cl bond lengths. In the eighth Eu2+ site, Eu2+ is bonded in a 5-coordinate geometry to five O2- and two Cl1- atoms. There are a spread of Eu–O bond distances ranging from 2.49–2.76 Å. There are one shorter (3.23 Å) and one longer (3.31 Å) Eu–Cl bond lengths. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three LiClO3 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three LiClO3 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three LiClO3 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three LiClO3 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, two Eu2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Eu2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Eu2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Eu2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded to three Li1+, one Eu2+, and one Si4+ atom to form distorted OLi3EuSi trigonal bipyramids that share a cornercorner with one OLi3EuSi trigonal bipyramid and a cornercorner with one ClEu4 trigonal pyramid. In the sixth O2- site, O2- is bonded to three Li1+, one Eu2+, and one Si4+ atom to form distorted corner-sharing OLi3EuSi trigonal bipyramids. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Eu2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Eu2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, two Eu2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Eu2+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to four Eu2+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Eu2+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Eu2+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Eu2+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two Eu2+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two Eu2+, and one Si4+ atom. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Li1+ and three Eu2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Li1+ and three Eu2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted square co-planar geometry to four Eu2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to one Li1+ and four Eu2+ atoms. In the fifth Cl1- site, Cl1- is bonded to four Eu2+ atoms to form distorted ClEu4 trigonal pyramids that share a cornercorner with one OLi3EuSi trigonal bipyramid. In the sixth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Li1+ and three Eu2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Li1+ and three Eu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KAu(Cl2O)2 by Materials Project

KAu(OCl2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to four O and four Cl atoms. There are a spread of K–O bond distances ranging from 2.75–2.84 Å. There are a spread of K–Cl bond distances ranging from 3.32–3.68 Å. Au is bonded in a rectangular see-saw-like geometry to four Cl atoms. There are a spread of Au–Cl bond distances ranging from 2.31–2.39 Å. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two equivalent K and one Cl atom. The O–Cl bond length is 1.58 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent K atoms. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to one K and one Au atom. In the second Cl site, Cl is bonded in a distorted single-bond geometry to two equivalent K and one Au atom. In the third Cl site, Cl is bonded in a distorted single-bond geometry to one K and one Au atom. In the fourth Cl site, Cl is bonded in a bent 120 degrees geometry to one Au and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2TlCl5O by Materials Project

Cs2TlOCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs is bonded in a 10-coordinate geometry to one O and nine Cl atoms. The Cs–O bond length is 3.31 Å. There are a spread of Cs–Cl bond distances ranging from 3.50–4.11 Å. Tl is bonded in a trigonal bipyramidal geometry to one O and four Cl atoms. The Tl–O bond length is 2.26 Å. There are two shorter (2.55 Å) and two longer (2.61 Å) Tl–Cl bond lengths. O is bonded in a distorted water-like geometry to two equivalent Cs, one Tl, and one Cl atom. The O–Cl bond length is 1.70 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent Cs and one Tl atom. In the second Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent Cs and one Tl atom. In the third Cl site, Cl is bonded in a single-bond geometry to two equivalent Cs and one O atom. In the fourth Cl site, Cl is bonded to four equivalent Cs and one Tl atom to form a mixture of distorted corner and edge-sharing ClCs4Tl square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2InCl5O by Materials Project

Cs2InOCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs is bonded in a 10-coordinate geometry to one O and nine Cl atoms. The Cs–O bond length is 3.30 Å. There are a spread of Cs–Cl bond distances ranging from 3.49–4.11 Å. In is bonded in a trigonal bipyramidal geometry to one O and four Cl atoms. The In–O bond length is 2.16 Å. There are a spread of In–Cl bond distances ranging from 2.45–2.54 Å. O is bonded in a distorted water-like geometry to two equivalent Cs, one In, and one Cl atom. The O–Cl bond length is 1.69 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to two equivalent Cs and one O atom. In the second Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent Cs and one In atom. In the third Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent Cs and one In atom. In the fourth Cl site, Cl is bonded to four equivalent Cs and one In atom to form a mixture of distorted edge and corner-sharing ClCs4In square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2InCl5O by Materials Project

Rb2InOCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight Cl atoms. There are a spread of Rb–Cl bond distances ranging from 3.32–3.78 Å. In is bonded in a 6-coordinate geometry to one O and five Cl atoms. The In–O bond length is 2.18 Å. There are a spread of In–Cl bond distances ranging from 2.46–2.82 Å. O is bonded in a single-bond geometry to one In and one Cl atom. The O–Cl bond length is 2.39 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a 4-coordinate geometry to two equivalent Rb, one In, and one O atom. In the second Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent Rb and one In atom. In the third Cl site, Cl is bonded to four equivalent Rb and one In atom to form distorted edge-sharing ClRb4In square pyramids. In the fourth Cl site, Cl is bonded in a distorted rectangular see-saw-like geometry to three equivalent Rb and one In atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc4FeCl5 by Materials Project

Sc4FeCl5 crystallizes in the tetragonal P4_2/nnm space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded to three equivalent Fe and three Cl atoms to form a mixture of distorted corner and edge-sharing ScFe3Cl3 octahedra. The corner-sharing octahedral tilt angles are 16°. There are two shorter (2.57 Å) and one longer (2.59 Å) Sc–Fe bond lengths. There are one shorter (2.69 Å) and two longer (2.82 Å) Sc–Cl bond lengths. In the second Sc site, Sc is bonded in a 6-coordinate geometry to one Fe and five Cl atoms. The Sc–Fe bond length is 2.44 Å. There are a spread of Sc–Cl bond distances ranging from 2.59–2.99 Å. In the third Sc site, Sc is bonded to one Fe and five Cl atoms to form a mixture of distorted corner and edge-sharing ScFeCl5 octahedra. The corner-sharing octahedral tilt angles are 16°. The Sc–Fe bond length is 2.47 Å. There are a spread of Sc–Cl bond distances ranging from 2.60–2.89 Å. Fe is bonded to six Sc atoms to form distorted edge-sharing FeSc6 octahedra. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted see-saw-like geometry to four Sc atoms. In the second Cl site, Cl is bonded in a distorted see-saw-like geometry to four Sc atoms. In the third Cl site, Cl is bonded in a 3-coordinate geometry to three Sc atoms. In the fourth Cl site, Cl is bonded in a distorted T-shaped geometry to three Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf6CCl14 by Materials Project

Hf6CCl14 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to one C and five Cl atoms to form a mixture of edge and corner-sharing HfCCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. The Hf–C bond length is 2.28 Å. There are a spread of Hf–Cl bond distances ranging from 2.49–2.66 Å. In the second Hf site, Hf is bonded to one C and five Cl atoms to form a mixture of distorted edge and corner-sharing HfCCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. The Hf–C bond length is 2.20 Å. There are a spread of Hf–Cl bond distances ranging from 2.49–3.04 Å. C is bonded in an octahedral geometry to six Hf atoms. There are five inequivalent Cl sites. In the first Cl site, Cl is bonded in an L-shaped geometry to two Hf atoms. In the second Cl site, Cl is bonded in a distorted bent 150 degrees geometry to two equivalent Hf atoms. In the third Cl site, Cl is bonded in an L-shaped geometry to two equivalent Hf atoms. In the fourth Cl site, Cl is bonded in a 3-coordinate geometry to three Hf atoms. In the fifth Cl site, Cl is bonded in an L-shaped geometry to two Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2TmCl5O by Materials Project

Cs2TmOCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs is bonded in a 9-coordinate geometry to nine Cl atoms. There are a spread of Cs–Cl bond distances ranging from 3.56–4.13 Å. Tm is bonded in a distorted octahedral geometry to one O and five Cl atoms. The Tm–O bond length is 2.24 Å. There are a spread of Tm–Cl bond distances ranging from 2.57–2.73 Å. O is bonded in a single-bond geometry to one Tm and one Cl atom. The O–Cl bond length is 2.42 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent Cs and one Tm atom. In the second Cl site, Cl is bonded in a 3-coordinate geometry to four equivalent Cs, one Tm, and one O atom. In the third Cl site, Cl is bonded in a distorted single-bond geometry to three equivalent Cs and one Tm atom. In the fourth Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent Cs and one Tm atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pt2Cl8O7 by Materials Project

Pt2O7Cl8 crystallizes in the orthorhombic Pbcn space group. The structure is two-dimensional and consists of two Pt2O7Cl8 sheets oriented in the (0, 0, 1) direction. Pt is bonded in a distorted octahedral geometry to three O and three Cl atoms. There are a spread of Pt–O bond distances ranging from 2.04–2.08 Å. There are a spread of Pt–Cl bond distances ranging from 2.27–2.56 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. Both O–O bond lengths are 1.39 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Pt and one O atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Pt and one Cl atom. The O–Cl bond length is 1.65 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Pt and one Cl atom. The O–Cl bond length is 1.64 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Pt atom. In the second Cl site, Cl is bonded in a single-bond geometry to one O atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Pt atom. In the fourth Cl site, Cl is bonded in a water-like geometry to one Pt and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb(Cl2O)3 by Materials Project

(SbCl6)2(O2)3 is Modderite structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four trioxidane molecules and four SbCl6 clusters. In each SbCl6 cluster, Sb is bonded in an octahedral geometry to six Cl atoms. There are a spread of Sb–Cl bond distances ranging from 2.39–2.41 Å. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the fifth Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the sixth Cl site, Cl is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Zr6MnCl15 by Materials Project

Li2Zr6MnCl15 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li is bonded to six Cl atoms to form LiCl6 octahedra that share corners with two equivalent LiCl6 octahedra, corners with four equivalent ZrMnCl5 octahedra, and edges with four equivalent ZrMnCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.61 Å) and four longer (2.70 Å) Li–Cl bond lengths. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to one Mn and five Cl atoms to form ZrMnCl5 octahedra that share corners with two equivalent ZrMnCl5 octahedra, corners with four equivalent LiCl6 octahedra, and edges with four equivalent ZrMnCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. The Zr–Mn bond length is 2.46 Å. There are four shorter (2.62 Å) and one longer (2.76 Å) Zr–Cl bond lengths. In the second Zr site, Zr is bonded to one Mn and five Cl atoms to form ZrMnCl5 octahedra that share corners with two equivalent ZrMnCl5 octahedra, edges with two equivalent LiCl6 octahedra, and edges with four ZrMnCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–Mn bond length is 2.42 Å. There are four shorter (2.57 Å) and one longer (2.90 Å) Zr–Cl bond lengths. Mn is bonded in an octahedral geometry to six Zr atoms. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a linear geometry to two equivalent Zr atoms. In the second Cl site, Cl is bonded in a square co-planar geometry to two equivalent Li and two equivalent Zr atoms. In the third Cl site, Cl is bonded in an L-shaped geometry to two equivalent Zr atoms. In the fourth Cl site, Cl is bonded in a T-shaped geometry to one Li and two Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2FeCl5O by Materials Project

Rb2FeOCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb is bonded in a 10-coordinate geometry to ten Cl atoms. There are a spread of Rb–Cl bond distances ranging from 3.34–3.91 Å. Fe is bonded in a 6-coordinate geometry to one O and five Cl atoms. The Fe–O bond length is 1.98 Å. There are a spread of Fe–Cl bond distances ranging from 2.31–2.68 Å. O is bonded in a single-bond geometry to one Fe and one Cl atom. The O–Cl bond length is 2.39 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a 6-coordinate geometry to four equivalent Rb, one Fe, and one O atom. In the second Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent Rb and one Fe atom. In the third Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent Rb and one Fe atom. In the fourth Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent Rb and one Fe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiCCl3 by Materials Project

SiCCl3 is beta Polonium structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two SiCCl3 clusters. there are two inequivalent Si sites. In the first Si site, Si is bonded to one C and three Cl atoms to form corner-sharing SiCCl3 tetrahedra. The Si–C bond length is 1.89 Å. All Si–Cl bond lengths are 2.04 Å. In the second Si site, Si is bonded in a tetrahedral geometry to one C and three Cl atoms. The Si–C bond length is 1.90 Å. All Si–Cl bond lengths are 2.04 Å. There are three inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to two equivalent Si and one C atom. The C–C bond length is 1.31 Å. In the second C site, C is bonded in a distorted trigonal planar geometry to one Si and two C atoms. There is one shorter (1.33 Å) and one longer (1.49 Å) C–C bond length. In the third C site, C is bonded in a linear geometry to two C atoms. There are five inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Si atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Si atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Si atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Si atom. In the fifth Cl site, Cl is bonded in a single-bond geometry to one Si atom.

36 MATERIALS SCIENCE↗