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DOE OSTI2020

Materials Data on Zr6B(Cl3O4)6 by Materials Project

Zr6BCl18(O2)12 crystallizes in the cubic Im-3m space group. The structure is zero-dimensional and consists of twenty-four hydrogen peroxide molecules and two Zr6BCl18 clusters. In each Zr6BCl18 cluster, Zr is bonded to one B and five Cl atoms to form a mixture of edge and corner-sharing ZrBCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–B bond length is 2.52 Å. There are one shorter (2.39 Å) and four longer (2.54 Å) Zr–Cl bond lengths. B is bonded in an octahedral geometry to six equivalent Zr atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Zr atom. In the second Cl site, Cl is bonded in an L-shaped geometry to two equivalent Zr atoms.

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Materials Data on CdCl4 by Materials Project

CdCl4 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two CdCl4 sheets oriented in the (0, 1, 0) direction. Cd is bonded to six Cl atoms to form corner-sharing CdCl6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are two shorter (2.43 Å) and four longer (2.65 Å) Cd–Cl bond lengths. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Cd atom. In the second Cl site, Cl is bonded in a linear geometry to two equivalent Cd atoms.

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Materials Data on FeSb(ClO)8 by Materials Project

FeCl2(O)4SbCl6(O2)2 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one dichloroiron;tetrahydrate molecule, four water molecules, and one SbCl6 cluster. In the SbCl6 cluster, Sb is bonded in an octahedral geometry to six Cl atoms. There are two shorter (2.36 Å) and four longer (2.44 Å) Sb–Cl bond lengths. There are two 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.

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Materials Data on SrH18Cl2O17 by Materials Project

SrH14O15Cl2(H2O)2 crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of eight water molecules and four SrH14O15Cl2 clusters. In each SrH14O15Cl2 cluster, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.64–2.77 Å. There are four inequivalent H sites. In the first 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 second 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 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 0.98 Å. There are six inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Sr and two equivalent H atoms. In the second O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and one Cl atom. The O–Cl bond length is 1.46 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. In the sixth O site, O is bonded in a water-like geometry to one Sr and two equivalent H atoms. Cl is bonded in a tetrahedral geometry to four O atoms.

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Materials Data on PbCl2O7 by Materials Project

PbO7Cl2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four PbO7Cl2 clusters. Pb is bonded in a 3-coordinate geometry to three O atoms. There are one shorter (2.47 Å) and two longer (2.71 Å) Pb–O bond lengths. There are four 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 1.50 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.49 Å. In the third O site, O is bonded in a distorted single-bond geometry to one Pb and one Cl atom. The O–Cl bond length is 1.55 Å. In the fourth O site, O is bonded in a single-bond geometry to one Pb atom. Cl is bonded in a trigonal non-coplanar geometry to three O atoms.

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Materials Data on Sn(ClO)2 by Materials Project

SnCl2O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrogen peroxide molecules and two SnCl2 clusters. In each SnCl2 cluster, Sn is bonded in a 3-coordinate geometry to three Cl atoms. There are a spread of Sn–Cl bond distances ranging from 2.55–2.73 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to two equivalent Sn atoms. In the second Cl site, Cl is bonded in a single-bond geometry to one Sn atom.

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Materials Data on Mo3Cl4O9 by Materials Project

Mo3O3Cl4(O2)3 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of eighteen hydrogen peroxide molecules and three Mo3O3Cl4 sheets oriented in the (0, 0, 1) direction. In each Mo3O3Cl4 sheet, Mo is bonded to two equivalent O and three Cl atoms to form distorted edge-sharing MoCl3O2 trigonal bipyramids. There is one shorter (1.78 Å) and one longer (2.21 Å) Mo–O bond length. There are two shorter (2.47 Å) and one longer (2.56 Å) Mo–Cl bond lengths. O is bonded in a water-like geometry to two equivalent Mo atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted T-shaped geometry to three equivalent Mo atoms. In the second Cl site, Cl is bonded in a water-like geometry to two equivalent Mo atoms.

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Materials Data on NClO4 by Materials Project

NClO4 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four ammonia molecules and four ClO4 clusters. In each ClO4 cluster, 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 1.47 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

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Materials Data on NClO4 by Materials Project

NClO4 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four NClO4 ribbons oriented in the (1, 0, 0) direction. N is bonded in a bent 150 degrees geometry to two equivalent O atoms. Both N–O bond lengths are 1.82 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 1.42 Å. In the second 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 third O site, O is bonded in a bent 120 degrees geometry to one N and one Cl atom. The O–Cl bond length is 1.54 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

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Materials Data on Al(BiCl)4 by Materials Project

(Bi)4AlCl4 crystallizes in the hexagonal P6_3 space group. The structure is zero-dimensional and consists of twelve AlCl4 clusters and six Bi clusters. In each AlCl4 cluster, Al is bonded in a tetrahedral geometry to four Cl atoms. There are three shorter (2.16 Å) and one longer (2.17 Å) Al–Cl bond lengths. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Al atom. In each Bi cluster, there are eight inequivalent Bi sites. In the first Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.09–3.18 Å. In the second Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. There are one shorter (3.10 Å) and two longer (3.19 Å) Bi–Bi bond lengths. In the third Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.09–3.18 Å. In the fourth Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. There are one shorter (3.08 Å) and one longer (3.10 Å) Bi–Bi bond lengths. In the fifth Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. The Bi–Bi bond length is 3.08 Å. In the sixth Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. Both Bi–Bi bond lengths are 3.19 Å. In the seventh Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. The Bi–Bi bond length is 3.08 Å. In the eighth Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms.

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Materials Data on CsThMo2ClO8 by Materials Project

CsTh(MoO4)2Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to five O2- and four equivalent Cl1- atoms. There are a spread of Cs–O bond distances ranging from 3.13–3.67 Å. There are a spread of Cs–Cl bond distances ranging from 3.53–3.71 Å. Th4+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Th–O bond distances ranging from 2.40–2.45 Å. The Th–Cl bond length is 2.84 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.79–1.81 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–1.83 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Th4+, one Mo6+, and one Cl1- atom. The O–Cl bond length is 3.19 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Th4+, one Mo6+, and one Cl1- atom. The O–Cl bond length is 3.44 Å. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Th4+, one Mo6+, and two equivalent Cl1- atoms. There are one shorter (3.46 Å) and one longer (3.61 Å) O–Cl bond lengths. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Th4+, one Mo6+, and one Cl1- atom. The O–Cl bond length is 3.17 Å. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cs1+, one Mo6+, and one Cl1- atom. The O–Cl bond length is 3.30 Å. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Mo6+ atom. Cl1- is bonded in a 1-coordinate geometry to four equivalent Cs1+, one Th4+, and six O2- atoms.

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Materials Data on Tl2Cl3 by Materials Project

Tl2Cl3 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Tl2Cl3 sheets oriented in the (0, 0, 1) direction. Tl is bonded in a distorted trigonal non-coplanar geometry to six Cl atoms. There are three shorter (2.92 Å) and three longer (3.23 Å) Tl–Cl bond lengths. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded to six equivalent Tl atoms to form distorted edge-sharing ClTl6 octahedra. In the second Cl site, Cl is bonded in a trigonal non-coplanar geometry to three equivalent Tl atoms.

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Materials Data on Li4FeC6ClO21 by Materials Project

(LiO4)3Li5Fe2C12(O15Cl)2 crystallizes in the orthorhombic Ama2 space group. The structure is two-dimensional and consists of twelve lioh.3h2o molecules and two Li5Fe2C12(O15Cl)2 sheets oriented in the (0, 0, 1) direction. In each Li5Fe2C12(O15Cl)2 sheet, there are three inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form corner-sharing LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.04–2.13 Å. In the second Li site, Li is bonded to four O atoms to form distorted corner-sharing LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Li–O bond distances ranging from 2.03–2.12 Å. In the third Li site, Li is bonded to four O atoms to form distorted corner-sharing LiO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 58°. There are two shorter (2.04 Å) and two longer (2.08 Å) Li–O bond lengths. Fe is bonded in an octahedral geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.94–2.08 Å. There are six inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.27 Å) C–O bond length. In the third C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the fourth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.27 Å) C–O bond length. In the fifth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the sixth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. There are fifteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Fe and one C atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Fe and one C atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Fe and one C atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Li and one Cl atom. The O–Cl bond length is 1.49 Å. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Li and one Cl atom. The O–Cl bond length is 1.49 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Li and one Cl atom. The O–Cl bond length is 1.49 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Fe and one C atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Fe and one C atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Fe and one C atom. In the tenth O site, O is bonded in a trigonal planar geometry to two Li and one C atom. In the eleventh O site, O is bonded in a trigonal planar geometry to two Li and one C atom. In the twelfth O site, O is bonded in a trigonal planar geometry to two Li and one C atom. In the thirteenth O site, O is bonded in a water-like geometry to one Li and one C atom. In the fourteenth O site, O is bonded in a water-like geometry to one Li and one C atom. In the fifteenth O site, O is bonded in a water-like geometry to one Li and one C atom. Cl is bonded in a trigonal non-coplanar geometry to three O atoms.

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Materials Data on La(ClO)3 by Materials Project

La(OCl)3 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two La(OCl)3 sheets oriented in the (0, 0, 1) direction. La is bonded in a 2-coordinate geometry to four O and five Cl atoms. There are a spread of La–O bond distances ranging from 2.41–3.14 Å. There are a spread of La–Cl bond distances ranging from 2.72–2.92 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one La and one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a linear geometry to two equivalent La atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to two equivalent La atoms. In the second Cl site, Cl is bonded in a single-bond geometry to one La atom.

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Materials Data on ClO6 by Materials Project

O2ClO4 is Silicon tetrafluoride-like structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four oxygen molecules and four ClO4 clusters. In each ClO4 cluster, 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 1.45 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

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Materials Data on Fe(ClO2)2 by Materials Project

FeCl2(O)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe is bonded in a distorted square co-planar geometry to four O and two equivalent Cl atoms. There are two shorter (2.03 Å) and two longer (2.09 Å) Fe–O bond lengths. Both Fe–Cl bond lengths are 2.88 Å. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Fe 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 one Fe and one Cl atom. The O–Cl bond length is 1.58 Å. Cl is bonded in a distorted trigonal non-coplanar geometry to one Fe and two O atoms.

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Materials Data on SbS8N6Cl5 by Materials Project

SbN6S8Cl5 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one SbN6S8Cl5 sheet oriented in the (1, 0, 0) direction. Sb3+ is bonded in a distorted square pyramidal geometry to five Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.42–3.08 Å. There are six inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.58 Å) N–S bond length. In the second N3+ site, N3+ is bonded in a bent 150 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.57 Å. In the third N3+ site, N3+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.56 Å) N–S bond length. In the fourth N3+ site, N3+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.57 Å) N–S bond length. In the fifth N3+ site, N3+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.58 Å) N–S bond length. In the sixth N3+ site, N3+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.57 Å) N–S bond length. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two N3+ and one Cl1- atom. The S–Cl bond length is 3.85 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one N3+ and one Cl1- atom. The S–Cl bond length is 3.07 Å. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one N3+ and one Cl1- atom. The S–Cl bond length is 3.07 Å. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one N3+ and one Cl1- atom. The S–Cl bond length is 3.17 Å. In the fifth S2- site, S2- is bonded in a distorted single-bond geometry to one N3+ and one Cl1- atom. The S–Cl bond length is 3.07 Å. In the sixth S2- site, S2- is bonded in a bent 120 degrees geometry to two N3+ atoms. In the seventh S2- site, S2- is bonded in a bent 120 degrees geometry to two N3+ and one Cl1- atom. The S–Cl bond length is 3.65 Å. In the eighth S2- site, S2- is bonded in a bent 120 degrees geometry to two N3+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Sb3+ and six S2- atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom.

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Materials Data on MgH12(ClO6)2 by Materials Project

Mg(H2O)6(ClO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two magnesium;hexahydrate molecules and four ClO3 clusters. In each ClO3 cluster, there are three 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 1.51 Å. In the second O site, O is bonded in a distorted single-bond geometry to one Cl atom. The O–Cl bond length is 1.51 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.51 Å. Cl is bonded in a trigonal non-coplanar geometry to three O atoms.

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