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DOE OSTI2020

Materials Data on Cs2SeClF6 by Materials Project

(Cs2SeF6)2Cl2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four hydrochloric acid molecules and one Cs2SeF6 framework. In the Cs2SeF6 framework, Cs is bonded to twelve equivalent F atoms to form distorted CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with four equivalent SeF6 octahedra. All Cs–F bond lengths are 3.49 Å. Se is bonded to six equivalent F atoms to form SeF6 octahedra that share faces with eight equivalent CsF12 cuboctahedra. All Se–F bond lengths are 1.92 Å. F is bonded in a single-bond geometry to four equivalent Cs and one Se atom.

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Materials Data on Cs2PbClF6 by Materials Project

(Cs2PbF6)2Cl2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four hydrochloric acid molecules and one Cs2PbF6 framework. In the Cs2PbF6 framework, Cs is bonded to twelve equivalent F atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with four equivalent PbF6 octahedra. All Cs–F bond lengths are 3.54 Å. Pb is bonded to six equivalent F atoms to form PbF6 octahedra that share faces with eight equivalent CsF12 cuboctahedra. All Pb–F bond lengths are 2.12 Å. F is bonded in a single-bond geometry to four equivalent Cs and one Pb atom.

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Materials Data on IClO3 by Materials Project

(IO3)2Cl2 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one hydrochloric acid molecule and one IO3 framework. In the IO3 framework, O is bonded in a linear geometry to two equivalent I atoms. Both O–I bond lengths are 2.07 Å. I is bonded to six equivalent O atoms to form corner-sharing IO6 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on CoH18N6(ClO)3 by Materials Project

Co(NH3)6ClO3Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four azane;cobalt molecules, eight hydrochloric acid molecules, and four ClO3 clusters. In each ClO3 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 1.50 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.50 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.51 Å. Cl1- is bonded in a trigonal non-coplanar geometry to three O2- atoms.

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Materials Data on GaH15N5Cl3 by Materials Project

GaN5H15ClCl2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight hydrochloric acid molecules and four GaN5H15Cl clusters. In each GaN5H15Cl cluster, Ga3+ is bonded in an octahedral geometry to five N3- and one Cl1- atom. There are a spread of Ga–N bond distances ranging from 2.09–2.11 Å. The Ga–Cl bond length is 2.39 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ga3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.04 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ga3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ga3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ga3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. Cl1- is bonded in a single-bond geometry to one Ga3+ atom.

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Materials Data on Cr2CoH20N6ClO8 by Materials Project

(Cr2O7)2(Co(NH3)6)2(H2O)2Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four azane;cobalt molecules, four hydrochloric acid molecules, four water molecules, and four Cr2O7 clusters. In each Cr2O7 cluster, there are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.63–1.80 Å. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.63–1.79 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr6+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom.

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Materials Data on NiH14C3NCl3O2 by Materials Project

(C3NH9)2(NiH3(OCl)2)2(H2)2Cl2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four hydrochloric acid molecules; four hydrogen molecules; four trimethylamine molecules; and two NiH3(OCl)2 ribbons oriented in the (1, 0, 0) direction. In each NiH3(OCl)2 ribbon, Ni2+ is bonded to two equivalent O2- and four Cl1- atoms to form edge-sharing NiCl4O2 octahedra. Both Ni–O bond lengths are 2.02 Å. There are two shorter (2.49 Å) and two longer (2.51 Å) Ni–Cl bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 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. O2- is bonded in a distorted trigonal non-coplanar geometry to one Ni2+ and two H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Ni2+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Ni2+ atoms.

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Materials Data on Sb4ClO6 by Materials Project

(Sb2O3)4Cl2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of four hydrochloric acid molecules and two Sb2O3 ribbons oriented in the (0, 1, 0) direction. In each Sb2O3 ribbon, there are four inequivalent Sb+3.25+ sites. In the first Sb+3.25+ site, Sb+3.25+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.97–2.14 Å. In the second Sb+3.25+ site, Sb+3.25+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.19 Å. In the third Sb+3.25+ site, Sb+3.25+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.18 Å. In the fourth Sb+3.25+ site, Sb+3.25+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.20 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb+3.25+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb+3.25+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+3.25+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb+3.25+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb+3.25+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb+3.25+ atoms.

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Materials Data on FeCl6 by Materials Project

FeCl4Cl2 crystallizes in the orthorhombic Cmmm space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules and two tetrachloroiron molecules.

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Materials Data on Fe(ClO2)3 by Materials Project

(Fe(O3Cl)2)2Cl2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two hydrochloric acid molecules and two Fe(O3Cl)2 ribbons oriented in the (0, 1, 0) direction. In each Fe(O3Cl)2 ribbon, Fe is bonded in an octahedral geometry to four equivalent O and two equivalent Cl atoms. All Fe–O bond lengths are 2.19 Å. Both Fe–Cl bond lengths are 2.28 Å. There are two inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Fe and one O atom. The O–O bond length is 1.35 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. Cl is bonded in a single-bond geometry to one Fe atom.

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Materials Data on PH11(C2Cl)2 by Materials Project

(C4PH11Cl)2Cl2 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight hydrochloric acid molecules and eight schembl8954575 molecules.

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Materials Data on MoCl5O by Materials Project

MoOCl5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules, four MoOCl4 clusters, and four MoOCl5 clusters. In each MoOCl4 cluster, Mo is bonded in a 5-coordinate geometry to one O and four Cl atoms. The Mo–O bond length is 1.69 Å. There are a spread of Mo–Cl bond distances ranging from 2.29–2.36 Å. O is bonded in a single-bond geometry to one Mo atom. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Mo atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Mo atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Mo atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Mo atom. In each MoOCl5 cluster, Mo is bonded in a 5-coordinate geometry to one O and four Cl atoms. The Mo–O bond length is 1.69 Å. There are a spread of Mo–Cl bond distances ranging from 2.30–2.37 Å. O is bonded in a single-bond geometry to one Mo atom. There are five inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Mo atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Cl atom. The Cl–Cl bond length is 2.46 Å. In the third Cl site, Cl is bonded in a single-bond geometry to one Mo atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Mo atom. In the fifth Cl site, Cl is bonded in a distorted single-bond geometry to one Mo and one Cl atom.

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Materials Data on Co2H36N13Cl5O3 by Materials Project

(Co(NH3)6)4(NO3)2(Cl2)5 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of eight azane;cobalt molecules, twenty hydrochloric acid molecules, and four nitric acid molecules.

36 MATERIALS SCIENCE↗
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Materials Data on NiH44C12N8(ClO5)2 by Materials Project

Ni(H5O3)2(C5N4H12)2(CO)2(H2)2(H2O)2(HCl)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two 1,3,5,7-tetraazabicyclo[3.3.1]nonane molecules; two formaldehyde molecules; two hydrochloric acid molecules; two hydrogen molecules; two water molecules; and one Ni(H5O3)2 cluster. In the Ni(H5O3)2 cluster, Ni2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 1.99–2.32 Å. There are five 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 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ni2+ and one H1+ atom.

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Materials Data on NiCl6 by Materials Project

NiCl6 crystallizes in the orthorhombic Cmmm space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules and two NiCl4 clusters. In each NiCl4 cluster, Ni is bonded in a square co-planar geometry to four equivalent Cl atoms. All Ni–Cl bond lengths are 2.11 Å. Cl is bonded in a single-bond geometry to one Ni atom.

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Materials Data on Ca2AlH10ClO8 by Materials Project

(Ca2Al(H5O4)2)2Cl2 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of four hydrochloric acid molecules and two Ca2Al(H5O4)2 sheets oriented in the (0, 0, 1) direction. In each Ca2Al(H5O4)2 sheet, there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.51 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.50 Å. Al3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Al–O bond distances ranging from 1.92–1.94 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 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 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. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. 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 eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Al3+, and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Al3+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two equivalent H1+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Al3+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Al3+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Al3+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Al3+, and one H1+ atom.

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Materials Data on P3H2CN2Cl11 by Materials Project

(CH2Cl2)2(P3(NCl4)2)2Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four dichloromethane molecules, four hydrochloric acid molecules, and four P3(NCl4)2 clusters. In each P3(NCl4)2 cluster, there are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one N3- and three Cl1- atoms to form corner-sharing PNCl3 tetrahedra. The P–N bond length is 1.55 Å. There is one shorter (1.99 Å) and two longer (2.00 Å) P–Cl bond length. In the second P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. There is one shorter (1.57 Å) and one longer (1.58 Å) P–N bond length. There are one shorter (2.00 Å) and one longer (2.01 Å) P–Cl bond lengths. In the third P5+ site, P5+ is bonded to one N3- and three Cl1- atoms to form corner-sharing PNCl3 tetrahedra. The P–N bond length is 1.55 Å. There is one shorter (1.99 Å) and two longer (2.00 Å) P–Cl bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.

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Materials Data on Ni(ClO3)2 by Materials Project

NiO4O2Cl2 is Heusler structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules, two oxygen molecules, and two NiO4 clusters. In each NiO4 cluster, Ni is bonded in a square co-planar geometry to four equivalent O atoms. All Ni–O bond lengths are 1.76 Å. O is bonded in a single-bond geometry to one Ni atom.

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