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DOE OSTI2020

Materials Data on ScH13Cl2O7 by Materials Project

ScH11O6H2OCl2 crystallizes in the orthorhombic Pnnm space group. The structure is zero-dimensional and consists of eight hydrochloric acid molecules, four water molecules, and two ScH11O6 clusters. In each ScH11O6 cluster, Sc3+ is bonded to seven O2- atoms to form distorted edge-sharing ScO7 pentagonal bipyramids. There are a spread of Sc–O bond distances ranging from 2.08–2.23 Å. There are seven 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Sc3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sc3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Sc3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Sc3+ and two H1+ atoms.

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Materials Data on SrH9ClO5 by Materials Project

(SrH9O5)2Cl2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two hydrochloric acid molecules and one SrH9O5 sheet oriented in the (0, 1, 0) direction. In the SrH9O5 sheet, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.75 Å. There are nine 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 0.99 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the fifth 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 sixth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.61 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.64 Å) H–O bond length. In the eighth 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 ninth 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 five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Sr2+ and three H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Sr2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent Sr2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent Sr2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and four H1+ atoms.

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Materials Data on B2H10C2NClO3 by Materials Project

((CH3)2NH2)2(B2H2O3)2Cl2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two (ho)bh-o-bh(oh) molecules, two dimethylazanium molecules, and two hydrochloric acid molecules.

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Materials Data on CuH14C3NCl3O2 by Materials Project

(C3H7NH3)2(CuH4(OCl)2)2Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four hydrochloric acid molecules; four trimethylazanium molecules; and two CuH4(OCl)2 ribbons oriented in the (1, 0, 0) direction. In each CuH4(OCl)2 ribbon, there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to two equivalent O2- and four Cl1- atoms to form distorted edge-sharing CuCl4O2 octahedra. Both Cu–O bond lengths are 2.00 Å. There are two shorter (2.28 Å) and two longer (3.03 Å) Cu–Cl bond lengths. In the second Cu2+ site, Cu2+ is bonded to two equivalent O2- and four Cl1- atoms to form distorted edge-sharing CuCl4O2 octahedra. Both Cu–O bond lengths are 2.05 Å. There are two shorter (2.30 Å) and two longer (2.86 Å) Cu–Cl bond lengths. 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Cu2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Cu2+ atoms.

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Materials Data on VH24C4N4Cl7 by Materials Project

(VCl6)2(CH3NH3)8Cl2 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules, sixteen methylammonium molecules, and four VCl6 clusters. In each VCl6 cluster, V3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of V–Cl bond distances ranging from 2.40–2.43 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one V3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one V3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one V3+ atom.

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Materials Data on SbH18C3(NCl2)3 by Materials Project

(CH3NH3)6(SbCl5)2Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four hydrochloric acid molecules; twelve methylammonium molecules; and two SbCl5 ribbons oriented in the (0, 1, 0) direction. In each SbCl5 ribbon, Sb3- is bonded to six Cl1- atoms to form corner-sharing SbCl6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Sb–Cl bond distances ranging from 2.51–2.96 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3- atom. In the second Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Sb3- atoms. 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 KAs4ClO6 by Materials Project

(K(As2O3)2)2Cl2 crystallizes in the hexagonal P6/mmm space group. The structure is two-dimensional and consists of one hydrochloric acid molecule and one K(As2O3)2 sheet oriented in the (0, 0, 1) direction. In the K(As2O3)2 sheet, K1+ is bonded to twelve equivalent O2- atoms to form edge-sharing KO12 cuboctahedra. All K–O bond lengths are 3.17 Å. As3+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All As–O bond lengths are 1.84 Å. O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two equivalent As3+ atoms.

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Materials Data on H5CSN2Cl by Materials Project

(CN2H5S)2Cl2 crystallizes in the tetragonal P4_12_12 space group. The structure is zero-dimensional and consists of eight hydrochloric acid molecules and eight thiouronium molecules.

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Materials Data on SnPCl9 by Materials Project

SnCl5PCl4 crystallizes in the orthorhombic Cmme space group. The structure is zero-dimensional and consists of four [pcl4]+1 molecules and four tin chloride hydrochloric acid molecules.

36 MATERIALS SCIENCE↗
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Materials Data on H8C2NCl by Materials Project

(CH3)2(CH3NH2)2Cl2 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two hydrochloric acid molecules, two methane molecules, and two methylammonium molecules.

36 MATERIALS SCIENCE↗
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Materials Data on CuH12N2(Cl2O)2 by Materials Project

CuH4(OCl)2(NH4)2Cl2 crystallizes in the tetragonal P4_2/mnm space group. The structure is zero-dimensional and consists of two 10125-13-0 molecules, four ammonium molecules, and four hydrochloric acid molecules.

36 MATERIALS SCIENCE↗
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Materials Data on Sn2H21C6ClO2 by Materials Project

(SnC3H9O)2H2HCl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules, four hydrogen molecules, and four SnC3H9O clusters. In each SnC3H9O cluster, there are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in a distorted tetrahedral geometry to three C4- and one O2- atom. There are two shorter (2.16 Å) and one longer (2.18 Å) Sn–C bond lengths. The Sn–O bond length is 2.07 Å. In the second Sn4+ site, Sn4+ is bonded in a tetrahedral geometry to three C4- and one O2- atom. There are two shorter (2.16 Å) and one longer (2.17 Å) Sn–C bond lengths. The Sn–O bond length is 2.05 Å. There are six inequivalent C4- sites. In the first C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sn4+ and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sn4+ and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the third C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sn4+ and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the fourth C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sn4+ and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the fifth C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sn4+ and three H1+ atoms. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the sixth C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sn4+ and three H1+ atoms. All C–H bond lengths are 1.10 Å. There are eighteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Sn4+ and one O2- atom. The O–O bond length is 1.50 Å. In the second O2- site, O2- is bonded in an L-shaped geometry to one Sn4+ and one O2- atom.

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Materials Data on InCu6ClO8 by Materials Project

(In(Cu3O4)2)2Cl2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four hydrochloric acid molecules and one In(Cu3O4)2 framework. In the In(Cu3O4)2 framework, Cu+2.33+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.92 Å. In3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All In–O bond lengths are 2.28 Å. O2- is bonded to three equivalent Cu+2.33+ and one In3+ atom to form a mixture of distorted edge and corner-sharing OInCu3 tetrahedra.

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Materials Data on H7ClO3 by Materials Project

H5O2H7O3ClH2OCl crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one hydrochloric acid, monohydrate molecule; one molecular hydrogen;dihydrate molecule; and one H7O3Cl cluster. In the H7O3Cl cluster, there are seven 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 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.03 Å. The H–Cl bond length is 1.88 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. In the fifth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.14 Å) and one longer (1.29 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. Cl1- is bonded in a single-bond geometry to one H1+ atom.

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Materials Data on TlBCl2 by Materials Project

(B)2(TlCl)2Cl2 crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four boron molecules, four hydrochloric acid molecules, and one TlCl framework. In the TlCl framework, Tl is bonded to four equivalent Cl atoms to form corner-sharing TlCl4 tetrahedra. All Tl–Cl bond lengths are 3.10 Å. Cl is bonded to four equivalent Tl atoms to form corner-sharing ClTl4 tetrahedra.

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Materials Data on HCl by Materials Project

HCl is alpha carbon monoxide-like structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules. H1+ is bonded in a single-bond geometry to one Cl1- atom. The H–Cl bond length is 1.30 Å. Cl1- is bonded in a single-bond geometry to one H1+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on SrH2Cl2O by Materials Project

SrHOClHCl crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four hydrochloric acid molecules and two SrHOCl ribbons oriented in the (1, 0, 0) direction. In each SrHOCl ribbon, Sr2+ is bonded in a 4-coordinate geometry to three equivalent O2- and one Cl1- atom. There are two shorter (2.50 Å) and one longer (2.52 Å) Sr–O bond lengths. The Sr–Cl bond length is 2.85 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted single-bond geometry to three equivalent Sr2+ and one H1+ atom. Cl1- is bonded in a single-bond geometry to one Sr2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on CuH4Pb2(ClO2)2 by Materials Project

Pb2Cu(OH)4Cl2 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one hydrochloric acid molecule and one CuPb2H4O4Cl sheet oriented in the (0, 0, 1) direction. In the CuPb2H4O4Cl sheet, Cu2+ is bonded in a 4-coordinate geometry to four equivalent O2- and one Cl1- atom. All Cu–O bond lengths are 2.00 Å. The Cu–Cl bond length is 2.58 Å. Pb2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Pb–O bond lengths are 2.50 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a 1-coordinate geometry to one Cu2+, two equivalent Pb2+, and one H1+ atom. Cl1- is bonded in a 1-coordinate geometry to one Cu2+ atom.

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