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DOE OSTI2020

Materials Data on LiAl2H6ClO6 by Materials Project

(LiAl2(HO)6)2Cl2 crystallizes in the hexagonal P6_3/mcm space group. The structure is two-dimensional and consists of two hydrochloric acid molecules and two LiAl2(HO)6 sheets oriented in the (0, 0, 1) direction. In each LiAl2(HO)6 sheet, Li1+ is bonded to six equivalent O2- atoms to form distorted LiO6 octahedra that share edges with six equivalent AlO6 octahedra. All Li–O bond lengths are 2.13 Å. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share edges with three equivalent LiO6 octahedra and edges with three equivalent AlO6 octahedra. All Al–O bond lengths are 1.90 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 1-coordinate geometry to one Li1+, two equivalent Al3+, and one H1+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on H12C4S3(N3Cl2)2 by Materials Project

(CN2H4S)12(CCl4)2(CCl3)2Cl2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one carbon tetrachloride molecule, one chloroform molecule, one hydrochloric acid molecule, and six thiouronium molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuH12N2(Cl2O)2 by Materials Project

(Cu2H8O4Cl5)2(NH4)8(Cl2)3 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of four ammonium molecules; three hydrochloric acid molecules; and one Cu2H8O4Cl5 ribbon oriented in the (0, 0, 1) direction. In the Cu2H8O4Cl5 ribbon, there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to two O2- and two Cl1- atoms. There is one shorter (1.98 Å) and one longer (1.99 Å) Cu–O bond length. There are one shorter (2.24 Å) and one longer (2.28 Å) Cu–Cl bond lengths. In the second Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to two O2- and three Cl1- atoms. Both Cu–O bond lengths are 2.00 Å. There are a spread of Cu–Cl bond distances ranging from 2.24–2.91 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.07 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.06 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 0.99 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 0.99 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. In the eighth 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 four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two H1+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Cu2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Sb2H10C3NCl9 by Materials Project

CSbCl2CSbH4Cl(H2)4(CHCl)2CClCCl2SbHCl2SbCl2NHClNH2Cl(HCl)2Cl2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one chloramine molecule, one chloramine molecule, one chlorine molecule, one chloromethane molecule, two chloromethane molecules, one dichloroantimony molecule, one dichloromethane molecule, two hydrochloric acid molecules, five hydrogen molecules, one CSbCl2 cluster, one CSbH4Cl cluster, and one SbHCl2 cluster. In the CSbCl2 cluster, C+1.33- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one Cl1- atom. The C–Sb bond length is 2.13 Å. The C–Cl bond length is 1.67 Å. Sb3+ is bonded in an L-shaped geometry to one C+1.33- and one Cl1- atom. The Sb–Cl bond length is 2.44 Å. There are two 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 single-bond geometry to one C+1.33- atom. In the CSbH4Cl cluster, C+1.33- is bonded in a distorted tetrahedral geometry to three H1+ and one Cl1- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–Cl bond length is 1.82 Å. Sb3+ is bonded in a distorted L-shaped geometry to one H1+ and one Cl1- atom. The Sb–H bond length is 1.73 Å. The Sb–Cl bond length is 2.66 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Sb3+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. Cl1- is bonded in a distorted single-bond geometry to one C+1.33- and one Sb3+ atom. In the SbHCl2 cluster, Sb3+ is bonded in a T-shaped geometry to one H1+ and two Cl1- atoms. The Sb–H bond length is 1.82 Å. There are one shorter (2.50 Å) and one longer (2.86 Å) Sb–Cl bond lengths. H1+ is bonded in a single-bond geometry to one Sb3+ atom. There are two 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 single-bond geometry to one Sb3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on HCl by Materials Project

HCl is Zincblende, Sphalerite structured and crystallizes in the orthorhombic Imm2 space group. The structure is zero-dimensional and consists of two hydrochloric acid molecules. H1+ is bonded in a single-bond geometry to one Cl1- atom. The H–Cl bond length is 1.28 Å. Cl1- is bonded in a single-bond geometry to one H1+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Sn2As2H22C7(ClO2)2 by Materials Project

C2H3Sn2AsH8(CO)4CAsH6Cl(H2)2HCl crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one ethylene molecule, one hydrochloric acid molecule, two hydrogen molecules, one CAsH6Cl cluster, and one Sn2AsH8(CO)4 cluster. In the CAsH6Cl cluster, C+1.71- is bonded in a distorted water-like geometry to one As3-, two H1+, and one Cl1- atom. The C–As bond length is 1.97 Å. Both C–H bond lengths are 1.10 Å. The C–Cl bond length is 2.23 Å. As3- is bonded in a distorted T-shaped geometry to one C+1.71- and two H1+ atoms. Both As–H bond lengths are 1.55 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.71- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one As3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one As3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Cl1- atom. The H–Cl bond length is 1.30 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one Cl1- atom. The H–Cl bond length is 1.58 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.71- atom. Cl1- is bonded in a distorted T-shaped geometry to one C+1.71- and two H1+ atoms. In the Sn2AsH8(CO)4 cluster, there are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded in a distorted tetrahedral geometry to two C+1.71- and two O2- atoms. There are one shorter (2.18 Å) and one longer (2.32 Å) Sn–C bond lengths. There are one shorter (2.01 Å) and one longer (2.20 Å) Sn–O bond lengths. In the second Sn3+ site, Sn3+ is bonded in a 4-coordinate geometry to two C+1.71- and two O2- atoms. There are one shorter (2.15 Å) and one longer (2.48 Å) Sn–C bond lengths. There are one shorter (2.04 Å) and one longer (2.29 Å) Sn–O bond lengths. There are four inequivalent C+1.71- sites. In the first C+1.71- site, C+1.71- is bonded in a distorted bent 120 degrees geometry to one Sn3+, one H1+, and one O2- atom. The C–H bond length is 1.11 Å. The C–O bond length is 1.22 Å. In the second C+1.71- site, C+1.71- is bonded in a distorted trigonal non-coplanar geometry to one Sn3+ and three H1+ atoms. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the third C+1.71- site, C+1.71- is bonded in a distorted trigonal planar geometry to one Sn3+ and two H1+ atoms. There is one shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the fourth C+1.71- site, C+1.71- is bonded in a distorted bent 120 degrees geometry to one Sn3+, one As3-, one H1+, and one O2- atom. The C–As bond length is 2.04 Å. The C–H bond length is 1.11 Å. The C–O bond length is 1.28 Å. As3- is bonded in a 3-coordinate geometry to one C+1.71-, one H1+, and one O2- atom. The As–H bond length is 1.56 Å. The As–O bond length is 1.88 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.71- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.71- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.71- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.71- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.71- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.71- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.71- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one As3- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two Sn3+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.71- atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Sn3+ and one As3- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.71- atom.

36 MATERIALS SCIENCE↗
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Materials Data on Ag2H21N7(ClO4)2 by Materials Project

(Ag(NH3)2)2(AgN3H7O4)2(NH3)2(H2)2(NH2O)2H2O2(ClO2)2Cl2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one ammonia molecule, one hydrochloric acid molecule, one hydrogen molecule, one hydroxylamine molecule, one hypochlorous acid;hydrate molecule, one water molecule, one Ag(NH3)2 cluster, and one AgN3H7O4 cluster. In the Ag(NH3)2 cluster, Ag1+ is bonded in a distorted bent 120 degrees geometry to two N+0.71- atoms. There are one shorter (2.14 Å) and one longer (2.15 Å) Ag–N bond lengths. There are two inequivalent N+0.71- sites. In the first N+0.71- site, N+0.71- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and three H1+ atoms. All N–H bond lengths are 1.02 Å. In the second N+0.71- site, N+0.71- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.06 Å) N–H bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- atom. In the AgN3H7O4 cluster, Ag1+ is bonded in a 2-coordinate geometry to three N+0.71- atoms. There are a spread of Ag–N bond distances ranging from 2.05–2.71 Å. There are three inequivalent N+0.71- sites. In the first N+0.71- site, N+0.71- is bonded in a 2-coordinate geometry to one Ag1+, two H1+, and one O2- atom. Both N–H bond lengths are 1.03 Å. The N–O bond length is 1.46 Å. In the second N+0.71- site, N+0.71- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and one H1+ atom. The N–H bond length is 1.04 Å. In the third N+0.71- site, N+0.71- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- atom. In the seventh H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.48 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one N+0.71- and one O2- atom. The O–O bond length is 1.34 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one O2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one H1+ and one O2- atom. The O–O bond length is 1.34 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one O2- atom.

36 MATERIALS SCIENCE↗
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Materials Data on AsH2C2NCl2O by Materials Project

(C2NH2)2(AsOCl)2Cl2 crystallizes in the orthorhombic Cmce space group. The structure is one-dimensional and consists of eight ch3nc molecules; eight hydrochloric acid molecules; and four AsOCl ribbons oriented in the (1, 0, 0) direction. In each AsOCl ribbon, As3- is bonded in a 2-coordinate geometry to two equivalent O2- and one Cl1- atom. Both As–O bond lengths are 1.84 Å. The As–Cl bond length is 2.32 Å. O2- is bonded in a bent 120 degrees geometry to two equivalent As3- atoms. Cl1- is bonded in a single-bond geometry to one As3- atom.

36 MATERIALS SCIENCE↗
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Materials Data on CoH22N7(ClO2)4 by Materials Project

(CoN3H6O4Cl)2(NH4)2(N3H12Cl)2(ClO4)2Cl2 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two ammonium molecules, two hydrochloric acid molecules, two ClO4 clusters, two CoN3H6O4Cl clusters, and two N3H12Cl clusters. In each ClO4 cluster, there are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. Cl1- is bonded in a tetrahedral geometry to four O2- atoms. In each CoN3H6O4Cl cluster, Co3+ is bonded to three N+0.71- and one O2- atom to form CoN3O tetrahedra that share a cornercorner with one ClO4 tetrahedra. There is one shorter (1.85 Å) and two longer (1.94 Å) Co–N bond length. The Co–O bond length is 2.03 Å. There are two inequivalent N+0.71- sites. In the first N+0.71- site, N+0.71- is bonded in a distorted trigonal planar geometry to one Co3+ and two equivalent H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N+0.71- site, N+0.71- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. In the third O2- site, O2- is bonded in a linear geometry to one Co3+ and one Cl1- atom. The O–Cl bond length is 1.46 Å. Cl1- is bonded to four O2- atoms to form ClO4 tetrahedra that share a cornercorner with one CoN3O tetrahedra. In each N3H12Cl cluster, there are two inequivalent N+0.71- sites. In the first N+0.71- site, N+0.71- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.06 Å. In the second N+0.71- site, N+0.71- is bonded in a tetrahedral geometry to four H1+ atoms. There is three shorter (1.03 Å) and one longer (1.06 Å) N–H bond length. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- and one Cl1- atom. The H–Cl bond length is 2.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- and one Cl1- atom. The H–Cl bond length is 1.97 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- atom. Cl1- is bonded in a 3-coordinate geometry to three H1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on H22RuN7(ClO2)4 by Materials Project

(RuN3H6)2(NH4)2(N3H12Cl)2(ClO4)4Cl2 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two ammonium molecules, two hydrochloric acid molecules, four ClO4 clusters, two N3H12Cl clusters, and two RuN3H6 clusters. In each ClO4 cluster, there are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. Cl1- is bonded in a tetrahedral geometry to four O2- atoms. In each N3H12Cl cluster, there are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a tetrahedral geometry to four H1+ atoms. There is three shorter (1.03 Å) and one longer (1.06 Å) N–H bond length. In the second N1- site, N1- is bonded in a tetrahedral geometry to four H1+ atoms. There is three shorter (1.03 Å) and one longer (1.07 Å) N–H bond length. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- and one Cl1- atom. The H–Cl bond length is 2.07 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N1- and one Cl1- atom. The H–Cl bond length is 1.94 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. Cl1- is bonded in a distorted single-bond geometry to three H1+ atoms. In each RuN3H6 cluster, Ru5+ is bonded in a trigonal non-coplanar geometry to three N1- atoms. There is two shorter (1.88 Å) and one longer (1.94 Å) Ru–N bond length. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted trigonal planar geometry to one Ru5+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N1- site, N1- is bonded in a distorted trigonal non-coplanar geometry to one Ru5+ and two equivalent H1+ atoms. Both N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2AlH10ClO8 by Materials Project

(Ca2Al(H3O4)2)2(H2)4Cl2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four hydrochloric acid molecules; eight hydrogen molecules; and two Ca2Al(H3O4)2 sheets oriented in the (1, 0, 0) direction. In each Ca2Al(H3O4)2 sheet, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.22–2.80 Å. Al3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.73 Å) and two longer (1.91 Å) Al–O bond length. There are three 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 single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Al3+, and one O2- atom. The O–O bond length is 1.51 Å. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two equivalent Ca2+, one H1+, and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H4CN5Cl by Materials Project

(CN5H4)2Cl2 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules and four CN5H4 clusters. In each CN5H4 cluster, C4+ is bonded in a trigonal planar geometry to three N+1.40- atoms. There is two shorter (1.32 Å) and one longer (1.40 Å) C–N bond length. There are five inequivalent N+1.40- sites. In the first N+1.40- site, N+1.40- is bonded in a distorted bent 120 degrees geometry to one C4+ and one N+1.40- atom. The N–N bond length is 1.25 Å. In the second N+1.40- site, N+1.40- is bonded in a linear geometry to two N+1.40- atoms. The N–N bond length is 1.14 Å. In the third N+1.40- site, N+1.40- is bonded in a single-bond geometry to one N+1.40- atom. In the fourth N+1.40- site, N+1.40- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fifth N+1.40- site, N+1.40- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuH8C4N8(ClO)2 by Materials Project

CuC4H8(N4O)2Cl2 is Cyanogen Chloride-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hydrochloric acid molecules and one CuC4H8(N4O)2 cluster. In the CuC4H8(N4O)2 cluster, Cu2+ is bonded in a square co-planar geometry to two equivalent N+2.50- and two equivalent O2- atoms. Both Cu–N bond lengths are 1.84 Å. Both Cu–O bond lengths are 1.80 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N+2.50- atoms. There is one shorter (1.18 Å) and one longer (1.27 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N+2.50- atoms. There are a spread of C–N bond distances ranging from 1.33–1.36 Å. There are four inequivalent N+2.50- sites. In the first N+2.50- site, N+2.50- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one C4+ atom. In the second N+2.50- site, N+2.50- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the third N+2.50- site, N+2.50- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the fourth N+2.50- site, N+2.50- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. O2- is bonded in a single-bond geometry to one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HPbClO by Materials Project

Pb(OH)Cl crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four hydrochloric acid molecules and two PbHO ribbons oriented in the (1, 0, 0) direction. In each PbHO ribbon, Pb2+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. There are one shorter (2.43 Å) and two longer (2.45 Å) Pb–O bond lengths. 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 single-bond geometry to three equivalent Pb2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgH12(ClO3)2 by Materials Project

MgCl2(H2O)6 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules and two magnesium;hexahydrate molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuHClO by Materials Project

Cu(OH)Cl crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four hydrochloric acid molecules and one CuO sheet oriented in the (0, 0, 1) direction. In the CuO sheet, Cu2+ is bonded in a distorted trigonal planar geometry to three equivalent O2- atoms. There are a spread of Cu–O bond distances ranging from 1.78–1.94 Å. O2- is bonded in a distorted trigonal planar geometry to three equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnH6C2(NCl2)2 by Materials Project

CH4ZnCl3NCNHHCl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules, four hydrogen cyanide molecules, four methane molecules, and four ZnCl3N clusters. In each ZnCl3N cluster, Zn2+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are a spread of Zn–Cl bond distances ranging from 2.18–2.22 Å. N3- is bonded in a distorted L-shaped geometry to two Cl1- atoms. There are one shorter (3.21 Å) and one longer (3.27 Å) N–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ and one N3- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ and one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HPb3ClO3 by Materials Project

(H(PbO)3)2Cl2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is two-dimensional and consists of four hydrochloric acid molecules and one H(PbO)3 sheet oriented in the (0, 1, 0) direction. In the H(PbO)3 sheet, there are six inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.22 Å) and one longer (2.45 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.43 Å) and two longer (2.45 Å) Pb–O bond lengths. In the third Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.30 Å) and one longer (2.41 Å) Pb–O bond lengths. In the fourth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to four O2- atoms. There are two shorter (2.42 Å) and two longer (2.43 Å) Pb–O bond lengths. In the fifth Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.25 Å) and one longer (2.38 Å) Pb–O bond lengths. In the sixth Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.30 Å) and one longer (2.37 Å) Pb–O bond lengths. There are two 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. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one H1+ atom.

36 MATERIALS SCIENCE↗