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Materials Data on LiMo6Cl13 by Materials Project

LiMo6Cl13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to four Cl1- atoms to form distorted LiCl4 trigonal pyramids that share corners with four MoCl5 square pyramids. There are a spread of Li–Cl bond distances ranging from 2.44–2.57 Å. There are six inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form MoCl5 square pyramids that share a cornercorner with one LiCl4 trigonal pyramid and edges with four MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.46–2.49 Å. In the second Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form a mixture of edge and corner-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.48–2.59 Å. In the third Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form a mixture of edge and corner-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.47–2.61 Å. In the fourth Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form MoCl5 square pyramids that share a cornercorner with one LiCl4 trigonal pyramid and edges with four MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.45–2.50 Å. In the fifth Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form MoCl5 square pyramids that share a cornercorner with one LiCl4 trigonal pyramid and edges with four MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.47–2.50 Å. In the sixth Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form MoCl5 square pyramids that share a cornercorner with one LiCl4 trigonal pyramid and edges with four MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.46–2.50 Å. There are thirteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Mo2+ atom. In the second Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to one Li1+ and one Mo2+ atom. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Mo2+ atom. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Mo2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the ninth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Li1+ and one Mo2+ atom. In the tenth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Mo2+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three Mo2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2MnV2(ClO3)2 by Materials Project

Rb2V2Mn(O3Cl)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.26 Å. There are two shorter (3.85 Å) and one longer (3.96 Å) Rb–Cl bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.44 Å. There are one shorter (3.06 Å) and one longer (3.08 Å) Rb–Cl bond lengths. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Rb–O bond distances ranging from 2.73–3.19 Å. The Rb–Cl bond length is 3.45 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to four O2- and three Cl1- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.41 Å. There are a spread of Rb–Cl bond distances ranging from 3.11–3.72 Å. There are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to three O2- and one Cl1- atom to form distorted corner-sharing VClO3 tetrahedra. There are a spread of V–O bond distances ranging from 1.65–1.91 Å. The V–Cl bond length is 2.27 Å. In the second V5+ site, V5+ is bonded to three O2- and two Cl1- atoms to form a mixture of distorted corner and edge-sharing VCl2O3 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.92–2.17 Å. There are one shorter (2.32 Å) and one longer (2.34 Å) V–Cl bond lengths. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VClO3 tetrahedra, a cornercorner with one VCl2O3 trigonal bipyramid, and an edgeedge with one VCl2O3 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.72–1.77 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VClO3 tetrahedra and a cornercorner with one MnO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.68–1.87 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one VO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.63–1.89 Å. In the second Mn2+ site, Mn2+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Mn–O bond distances ranging from 1.96–2.71 Å. The Mn–Cl bond length is 2.43 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and two V5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one V5+, and one Mn2+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two V5+ and one Mn2+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Mn2+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two V5+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Mn2+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Mn2+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Rb1+ and two V5+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to three Rb1+ and one Mn2+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Rb1+ and one V5+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Rb1+ and one V5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Rb1+ and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H3ClO5 by Materials Project

H3OClO4 is alpha Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four water molecules and four HClO4 clusters. In each HClO4 cluster, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the second O site, O is bonded in a distorted water-like geometry to one H and one Cl atom. The O–Cl bond length is 1.66 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuH8(ClO5)2 by Materials Project

CuH8(O5Cl)2 crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of four CuH8(O5Cl)2 ribbons oriented in the (1, 0, 0) direction. Cu is bonded in an octahedral geometry to six O atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.47 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Cl atom. The O–Cl bond length is 1.53 Å. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Cu and two H atoms. In the third O site, O is bonded in a bent 120 degrees geometry to one Cu and one Cl atom. The O–Cl bond length is 1.51 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one H and one Cl atom. The O–Cl bond length is 1.50 Å. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Cu and two H atoms. Cl is bonded in a trigonal non-coplanar geometry to three O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr20P12Cl(O16F)3 by Materials Project

Sr20P12Cl(O16F)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Sr sites. In the first Sr site, Sr is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Sr–O bond distances ranging from 2.41–2.77 Å. The Sr–Cl bond length is 2.78 Å. In the second Sr site, Sr is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Sr–O bond distances ranging from 2.51–2.86 Å. The Sr–F bond length is 2.44 Å. In the third Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.95 Å. In the fourth Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.96 Å. In the fifth Sr site, Sr is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Sr–O bond distances ranging from 2.52–2.81 Å. The Sr–F bond length is 2.45 Å. In the sixth Sr site, Sr is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Sr–O bond distances ranging from 2.54–2.84 Å. The Sr–F bond length is 2.45 Å. In the seventh Sr site, Sr is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Sr–O bond distances ranging from 2.44–2.80 Å. The Sr–Cl bond length is 2.78 Å. In the eighth Sr site, Sr is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Sr–O bond distances ranging from 2.44–2.76 Å. The Sr–Cl bond length is 2.79 Å. In the ninth Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.05 Å. In the tenth Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.96 Å. In the eleventh Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.03 Å. In the twelfth Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.96 Å. In the thirteenth Sr site, Sr is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Sr–O bond distances ranging from 2.55–2.83 Å. The Sr–F bond length is 2.44 Å. In the fourteenth Sr site, Sr is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Sr–O bond distances ranging from 2.55–2.83 Å. The Sr–F bond length is 2.45 Å. In the fifteenth Sr site, Sr is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Sr–O bond distances ranging from 2.53–2.81 Å. The Sr–F bond length is 2.45 Å. In the sixteenth Sr site, Sr is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Sr–O bond distances ranging from 2.51–2.80 Å. The Sr–F bond length is 2.45 Å. In the seventeenth Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.05 Å. In the eighteenth Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.02 Å. In the nineteenth Sr site, Sr is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Sr–O bond distances ranging from 2.52–2.81 Å. The Sr–F bond length is 2.45 Å. In the twentieth Sr site, Sr is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Sr–O bond distances ranging from 2.54–2.84 Å. The Sr–F bond length is 2.44 Å. There are twelve inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. All P–O bond lengths are 1.56 Å. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. All P–O bond lengths are 1.56 Å. In the third P site, P is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the fourth P site, P is bonded in a tetrahedral geometry to four O atoms. All P–O bond lengths are 1.56 Å. In the fifth P site, P is bonded in a tetrahedral geometry to four O atoms. All P–O bond lengths are 1.56 Å. In the sixth P site, P is bonded in a tetrahedral geometry to four O atoms. All P–O bond lengths are 1.56 Å. In the seventh P site, P is bonded in a tetrahedral geometry to four O atoms. All P–O bond lengths are 1.56 Å. In the eighth P site, P is bonded in a tetrahedral geometry to four O atoms. All P–O bond lengths are 1.56 Å. In the ninth P site, P is bonded in a tetrahedral geometry to four O atoms. All P–O bond lengths are 1.56 Å. In the tenth P site, P is bonded in a tetrahedral geometry to four O atoms. All P–O bond lengths are 1.56 Å. In the eleventh P site, P is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the twelfth P site, P is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the third O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the fifth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the sixth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the seventh O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the ninth O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the tenth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the fourteenth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the fifteenth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the sixteenth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the nineteenth O site, O is bonded in a distorted tetrahedral geometry to three Sr and one P atom. In the twentieth O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the twenty-first O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the twenty-second O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the twenty-third O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the twenty-fourth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the twenty-fifth O site, O is bonded in a 4-coordinate geometry to three Sr and one P atom. In the twenty-sixth O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the twenty-seventh O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the twenty-eighth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the twenty-ninth O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the thirtieth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the thirty-first O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the thirty-second O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the thirty-third O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the thirty-fourth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the thirty-fifth O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the thirty-sixth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the thirty-seventh O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the thirty-eighth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the thirty-ninth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the fortieth O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the forty-first O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the forty-second O site, O is bonded in a 4-coordinate geometry to three Sr and one P atom. In the forty-third O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the forty-fourth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the forty-fifth O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the forty-sixth O site, O is bonded in a distorted tetrahedral geometry to three Sr and one P atom. In the forty-seventh O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the forty-eighth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. Cl is bonded in a trigonal non-coplanar geometry to three Sr atoms. There are three inequivalent F sites. In the first F site, F is bonded in a trigonal planar geometry to three Sr atoms. In the second F site, F is bonded in a trigonal planar geometry to three Sr atoms. In the third F site, F is bonded in a trigonal planar geometry to three Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(ClO3)2 by Materials Project

Ca(ClO3)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.49–2.62 Å. There are three inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two equivalent Ca and one Cl atom. The O–Cl bond length is 1.53 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Ca and one Cl atom. The O–Cl bond length is 1.49 Å. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one Cl atom. The O–Cl bond length is 1.50 Å. Cl is bonded in a trigonal non-coplanar geometry to three O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(ClO3)2 by Materials Project

Ca(ClO3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ca–O bond distances ranging from 2.57–2.83 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ca and one Cl atom. The O–Cl bond length is 1.52 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Ca and one Cl atom. The O–Cl bond length is 1.49 Å. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one Cl atom. The O–Cl bond length is 1.52 Å. Cl is bonded in a trigonal non-coplanar geometry to three O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy(ClO4)3 by Materials Project

Dy(O4Cl)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Dy is bonded in a 9-coordinate geometry to nine O atoms. There are six shorter (2.41 Å) and three longer (2.44 Å) Dy–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Dy and one Cl atom. The O–Cl bond length is 1.47 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Dy and one Cl atom. The O–Cl bond length is 1.47 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La(ClO4)3 by Materials Project

La(ClO4)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. La is bonded in a 9-coordinate geometry to nine O atoms. There are six shorter (2.55 Å) and three longer (2.56 Å) La–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one La and one Cl atom. The O–Cl bond length is 1.47 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one La and one Cl atom. The O–Cl bond length is 1.47 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Y5Cl19 by Materials Project

Ba2Y5Cl19 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 2.97–3.03 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted rectangular see-saw-like geometry to five Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 2.97–3.77 Å. There are five inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Cl1- atoms to form corner-sharing YCl6 octahedra. The corner-sharing octahedra tilt angles range from 24–37°. There are a spread of Y–Cl bond distances ranging from 2.61–2.69 Å. In the second Y3+ site, Y3+ is bonded to six Cl1- atoms to form corner-sharing YCl6 octahedra. The corner-sharing octahedra tilt angles range from 15–27°. There are a spread of Y–Cl bond distances ranging from 2.63–2.68 Å. In the third Y3+ site, Y3+ is bonded to six Cl1- atoms to form corner-sharing YCl6 octahedra. The corner-sharing octahedra tilt angles range from 23–43°. There are a spread of Y–Cl bond distances ranging from 2.62–2.70 Å. In the fourth Y3+ site, Y3+ is bonded to six Cl1- atoms to form corner-sharing YCl6 octahedra. The corner-sharing octahedra tilt angles range from 30–37°. There are a spread of Y–Cl bond distances ranging from 2.63–2.70 Å. In the fifth Y3+ site, Y3+ is bonded to six Cl1- atoms to form corner-sharing YCl6 octahedra. The corner-sharing octahedra tilt angles range from 20–43°. There are a spread of Y–Cl bond distances ranging from 2.61–2.67 Å. There are nineteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Y3+ atoms. In the second Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the third Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Y3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Ba2+ and one Y3+ atom. In the fifth Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Y3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the eighth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Y3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the tenth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Y3+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the twelfth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Y3+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Y3+ atoms. In the fifteenth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Y3+ atoms. In the sixteenth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Y3+ atoms. In the seventeenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Ba2+ and one Y3+ atom. In the eighteenth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Y3+ atoms. In the nineteenth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to one Ba2+ and one Y3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc(ClO4)3 by Materials Project

Sc(O4Cl)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Sc is bonded in a 9-coordinate geometry to nine O atoms. There are six shorter (2.24 Å) and three longer (2.48 Å) Sc–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Sc and one Cl atom. The O–Cl bond length is 1.46 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Sc and one Cl atom. The O–Cl bond length is 1.48 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho(ClO4)3 by Materials Project

Ho(O4Cl)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ho is bonded in a 9-coordinate geometry to nine O atoms. There are six shorter (2.40 Å) and three longer (2.44 Å) Ho–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Ho and one Cl atom. The O–Cl bond length is 1.47 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Ho and one Cl atom. The O–Cl bond length is 1.47 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm(ClO4)3 by Materials Project

Sm(O4Cl)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Sm is bonded in a 9-coordinate geometry to nine O atoms. There are six shorter (2.46 Å) and three longer (2.49 Å) Sm–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Sm and one Cl atom. The O–Cl bond length is 1.47 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Sm and one Cl atom. The O–Cl bond length is 1.47 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoNCl4O3 by Materials Project

CoCl4NO3 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four nitric acid molecules and four CoCl4 clusters. In each CoCl4 cluster, Co is bonded in a tetrahedral geometry to four Cl atoms. There are three shorter (2.12 Å) and one longer (2.13 Å) Co–Cl bond lengths. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Co atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Co atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2H2OsCCl5O2 by Materials Project

K4Os2CH4O3Cl10CO crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four formaldehyde molecules and one K4Os2CH4O3Cl10 framework. In the K4Os2CH4O3Cl10 framework, there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to two O2- and five Cl1- atoms. There are one shorter (2.64 Å) and one longer (2.82 Å) K–O bond lengths. There are a spread of K–Cl bond distances ranging from 3.08–3.37 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 3.17–3.79 Å. In the third K1+ site, K1+ is bonded in a 2-coordinate geometry to two O2- and seven Cl1- atoms. There are one shorter (2.69 Å) and one longer (2.74 Å) K–O bond lengths. There are a spread of K–Cl bond distances ranging from 3.12–3.67 Å. In the fourth 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 3.16–3.85 Å. There are two inequivalent Os1+ sites. In the first Os1+ site, Os1+ is bonded in a distorted square pyramidal geometry to five Cl1- atoms. There are a spread of Os–Cl bond distances ranging from 2.36–2.49 Å. In the second Os1+ site, Os1+ is bonded in a distorted square pyramidal geometry to five Cl1- atoms. There are a spread of Os–Cl bond distances ranging from 2.36–2.52 Å. C4+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.17 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two K1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two K1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one C4+ and one Cl1- atom. The O–Cl bond length is 3.27 Å. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three K1+ and one Os1+ atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Os1+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Os1+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Os1+ atom. In the fifth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four K1+, one Os1+, and one O2- atom. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two K1+ and one Os1+ atom. In the seventh Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three K1+ and one Os1+ atom. In the eighth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Os1+ atom. In the ninth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Os1+ atom. In the tenth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Os1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgClO3 by Materials Project

AgClO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ag is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Ag–O bond distances ranging from 2.48–2.78 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Ag and one Cl atom. The O–Cl bond length is 1.51 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ag and one Cl atom. The O–Cl bond length is 1.51 Å. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ag and one Cl atom. The O–Cl bond length is 1.53 Å. Cl is bonded in a trigonal non-coplanar geometry to three O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6YCl15 by Materials Project

Ba6YCl15 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.05–3.28 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.06–3.75 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.03–3.62 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.03–3.44 Å. In the fifth Ba2+ site, Ba2+ is bonded in a distorted hexagonal planar geometry to six Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.06–3.13 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.08–3.51 Å. Y3+ is bonded in a pentagonal bipyramidal geometry to seven Cl1- atoms. There are a spread of Y–Cl bond distances ranging from 2.59–2.79 Å. There are fifteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a T-shaped geometry to two Ba2+ and one Y3+ atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Ba2+ and one Y3+ atom. In the third Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Ba2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two Ba2+ and one Y3+ atom. In the fifth Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Ba2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two Ba2+ and one Y3+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two Ba2+ and one Y3+ atom. In the eighth Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Ba2+ atoms. In the ninth Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Ba2+ atoms. In the tenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ba2+ and one Y3+ atom. In the eleventh Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Ba2+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Ba2+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in a distorted trigonal pyramidal geometry to three Ba2+ and one Y3+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Ba2+ atoms. In the fifteenth Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm(ClO4)3 by Materials Project

Tm(O4Cl)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Tm is bonded in a 9-coordinate geometry to nine O atoms. There are six shorter (2.37 Å) and three longer (2.41 Å) Tm–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Tm and one Cl atom. The O–Cl bond length is 1.47 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Tm and one Cl atom. The O–Cl bond length is 1.47 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗