cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1268347
title: Materials Data on PH8C2NO2 by Materials Project

description: C2PNH8O2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two C2PNH8O2 ribbons oriented in the (0, 1, 0) direction. there are two inequivalent C3- sites. In the first C3- site, C3- is bonded to one P5+, one N3-, and two H1+ atoms to form distorted corner-sharing CPH2N tetrahedra. The C–P bond length is 1.85 Å. The C–N bond length is 1.49 Å. Both C–H bond lengths are 1.10 Å. In the second C3- site, C3- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.81 Å. All C–H bond lengths are 1.10 Å. P5+ is bonded to two C3- and two O2- atoms to form distorted PC2O2 tetrahedra that share a cornercorner with one NH3C tetrahedra. There is one shorter (1.52 Å) and one longer (1.54 Å) P–O bond length. N3- is bonded to one C3- and three H1+ atoms to form distorted NH3C tetrahedra that share a cornercorner with one PC2O2 tetrahedra. All N–H bond lengths are 1.06 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C3- 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 C3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.69 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom.
DOI: 10.17188/1268348
title: Materials Data on SnH16C4(Br3N)2 by Materials Project

description: ((CH3)2NH2)2SnBr6 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pnnm space group. The structure is zero-dimensional and consists of four dimethylazanium molecules and two SnBr6 clusters. In each SnBr6 cluster, Sn4+ is bonded in an octahedral geometry to six Br1- atoms. There are two shorter (2.65 Å) and four longer (2.66 Å) Sn–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Sn4+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Sn4+ atom.
DOI: 10.17188/1268349
title: Materials Data on H14C4NF3 by Materials Project

description: N(CH3)4H2F3 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight fluorane molecules and eight tetramethylammonium molecules.
DOI: 10.17188/1268350
title: Materials Data on Mn2H30C9N3Cl7 by Materials Project

description: MnCl4MnCl3(C3H7NH3)3 crystallizes in the hexagonal P6_3mc space group. The structure is one-dimensional and consists of two mangantetrachlorid molecules; six trimethylazanium molecules; and one MnCl3 ribbon oriented in the (0, 0, 1) direction. In the MnCl3 ribbon, Mn2+ is bonded to six equivalent Cl1- atoms to form face-sharing MnCl6 octahedra. All Mn–Cl bond lengths are 2.56 Å. Cl1- is bonded in a distorted L-shaped geometry to two equivalent Mn2+ atoms.
DOI: 10.17188/1268351
title: Materials Data on H10C3NClO4 by Materials Project

description: C3H7NH3ClO4 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two trimethylazanium molecules and two ClO4 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 1.46 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.48 Å. Cl1- is bonded in a tetrahedral geometry to four O2- atoms.
DOI: 10.17188/1268352
title: Materials Data on Cu2H10C6S3N4 by Materials Project

description: Cu2C3(NS)3C3H7NH3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four trimethylazanium molecules and one Cu2C3(NS)3 framework. In the Cu2C3(NS)3 framework, there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to one N3- and three S2- atoms to form corner-sharing CuS3N tetrahedra. The Cu–N bond length is 1.90 Å. There are a spread of Cu–S bond distances ranging from 2.31–2.48 Å. In the second Cu1+ site, Cu1+ is bonded to two N3- and two equivalent S2- atoms to form distorted edge-sharing CuS2N2 tetrahedra. There is one shorter (1.90 Å) and one longer (1.92 Å) Cu–N bond length. There are one shorter (2.41 Å) and one longer (2.51 Å) Cu–S bond lengths. There are three inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. In the second C1+ site, C1+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.64 Å. In the third C1+ site, C1+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.64 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to one Cu1+ and one C1+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Cu1+ and one C1+ atom. In the third N3- site, N3- is bonded in a linear geometry to one Cu1+ and one C1+ atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu1+ and one C1+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Cu1+ and one C1+ atom. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu1+ and one C1+ atom.
DOI: 10.17188/1268353
title: Materials Data on H10C5SeS2BrN3 by Materials Project

description: C3H7NH3C2N2SeS2Br crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight trimethylazanium molecules and four C2N2SeS2Br clusters. In each C2N2SeS2Br cluster, there are two inequivalent C+1.20+ sites. In the first C+1.20+ site, C+1.20+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.67 Å. In the second C+1.20+ site, C+1.20+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.67 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a single-bond geometry to one C+1.20+ atom. In the second N3- site, N3- is bonded in a single-bond geometry to one C+1.20+ atom. Se2- is bonded in a rectangular see-saw-like geometry to two S2- and two equivalent Br1- atoms. There are one shorter (2.31 Å) and one longer (2.32 Å) Se–S bond lengths. There are one shorter (3.05 Å) and one longer (3.11 Å) Se–Br bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one C+1.20+ and one Se2- atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one C+1.20+ and one Se2- atom. Br1- is bonded in a 1-coordinate geometry to two equivalent Se2- atoms.
DOI: 10.17188/1268354
title: Materials Data on H10C5SeS2N3Cl by Materials Project

description: C3H7NH3C2N2SeS2Cl crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight trimethylazanium molecules and four C2N2SeS2Cl clusters. In each C2N2SeS2Cl cluster, there are two inequivalent C+1.20+ sites. In the first C+1.20+ site, C+1.20+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.67 Å. In the second C+1.20+ site, C+1.20+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.67 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a single-bond geometry to one C+1.20+ atom. In the second N3- site, N3- is bonded in a single-bond geometry to one C+1.20+ atom. Se2- is bonded in a rectangular see-saw-like geometry to two S2- and two equivalent Cl1- atoms. There are one shorter (2.29 Å) and one longer (2.31 Å) Se–S bond lengths. There are one shorter (2.99 Å) and one longer (3.05 Å) Se–Cl bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one C+1.20+ and one Se2- atom. In the second S2- site, S2- is bonded in a distorted water-like geometry to one C+1.20+ and one Se2- atom. Cl1- is bonded in a 3-coordinate geometry to two equivalent Se2- atoms.
DOI: 10.17188/1268355
title: Materials Data on H8C2I3N by Materials Project

description: (CH3)2NH2(I)3 is Halite, Rock Salt-like structured and crystallizes in the orthorhombic Pccn space group. The structure is zero-dimensional and consists of four dimethylazanium molecules and four I clusters. In each I cluster, there are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to one I1- atom. The I–I bond length is 2.95 Å. In the second I1- site, I1- is bonded in a linear geometry to two equivalent I1- atoms.
DOI: 10.17188/1268356
title: Materials Data on Mn5V(PO4)6 (SG:146) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.6084/m9.figshare.13664714
title: 2020_11_23_Suppl_Materials.xlsx

description: A collection of nutrient benefits from wetlands in agroecosystems.
DOI: 10.17188/1268357
title: Materials Data on SiH8C2NClO by Materials Project

description: SiC2NH8OCl crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two SiC2NH8OCl clusters. Si4+ is bonded in a 5-coordinate geometry to one N3-, two H1+, one O2-, and one Cl1- atom. The Si–N bond length is 2.06 Å. Both Si–H bond lengths are 1.48 Å. The Si–O bond length is 1.69 Å. The Si–Cl bond length is 2.13 Å. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. All C–H bond lengths are 1.10 Å. In the second C3- site, C3- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. All C–H bond lengths are 1.10 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one Si4+, two C3-, and one O2- atom. The N–O bond length is 1.50 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Si4+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Si4+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. O2- is bonded in an L-shaped geometry to one Si4+ and one N3- atom. Cl1- is bonded in a single-bond geometry to one Si4+ atom.
DOI: 10.6084/m9.figshare.13664714.v1
title: 2020_11_23_Suppl_Materials.xlsx

description: A collection of nutrient benefits from wetlands in agroecosystems.
DOI: 10.17188/1268358
title: Materials Data on FePS3 by Materials Project

description: FePS3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one FePS3 sheet oriented in the (0, 0, 1) direction. Fe3+ is bonded to six S2- atoms to form edge-sharing FeS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.51–2.53 Å. P3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.04 Å) and two longer (2.05 Å) P–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Fe3+ and one P3+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Fe3+ and one P3+ atom.
DOI: 10.17188/1268359
title: Materials Data on H8C2BrN by Materials Project

description: CH3CH3NH2Br crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two hydrobromic acid molecules, two methane molecules, and two methylammonium molecules.
DOI: 10.17188/1268361
title: Materials Data on CrH9C6(S2O)3 (SG:14) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1268362
title: Materials Data on CuH11C5NO6 by Materials Project

description: CuH3(CO2)3(CH3)2NH2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four dimethylazanium molecules and one CuH3(CO2)3 framework. In the CuH3(CO2)3 framework, Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.58 Å. There are two inequivalent C+0.40+ sites. In the first C+0.40+ site, C+0.40+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the second C+0.40+ site, C+0.40+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C+0.40+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C+0.40+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cu2+ and one C+0.40+ atom.
DOI: 10.17188/1268363
title: Materials Data on PH8C2NO4 by Materials Project

description: CH3NH2CPH3O4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four methylammonium molecules and two CPH3O4 clusters. In each CPH3O4 cluster, C1- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.54 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one C1- and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom.
DOI: 10.17188/1268365
title: Materials Data on CuH14C3NCl3O2 by Materials Project

description: (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.
DOI: 10.17188/1268366
title: Materials Data on MnH16C4(NCl2)2 by Materials Project

description: (C2H5NH3)2MnCl4 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of eight methane molecules; eight methylammonium molecules; and two MnCl4 sheets oriented in the (0, 0, 1) direction. In each MnCl4 sheet, Mn2+ is bonded to six Cl1- atoms to form corner-sharing MnCl6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Mn–Cl bond distances ranging from 2.48–2.64 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Mn2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent Mn2+ atoms.
DOI: 10.17188/1268367
title: Materials Data on LiAsH20(C2O)4 by Materials Project

description: LiAsH20(C2O)4 is gamma plutonium structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four LiAsH20(C2O)4 clusters. Li1+ is bonded in a 5-coordinate geometry to one As3- and four O2- atoms. The Li–As bond length is 2.75 Å. There are two shorter (2.08 Å) and two longer (2.19 Å) Li–O bond lengths. There are four inequivalent C+1.25- sites. In the first C+1.25- site, C+1.25- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. There is one shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. The C–O bond length is 1.43 Å. In the second C+1.25- site, C+1.25- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. The C–O bond length is 1.43 Å. In the third C+1.25- site, C+1.25- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. There is one shorter (1.09 Å) and two longer (1.11 Å) C–H bond length. The C–O bond length is 1.43 Å. In the fourth C+1.25- site, C+1.25- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. There is one shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. The C–O bond length is 1.44 Å. As3- is bonded in a single-bond geometry to one Li1+ atom. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two C+1.25- atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+ and two C+1.25- atoms.
DOI: 10.17188/1268368
title: Materials Data on MnH8C2NCl3 by Materials Project

description: MnCl3(CH3)2NH2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four dimethylazanium molecules and two MnCl3 ribbons oriented in the (1, 0, 0) direction. In each MnCl3 ribbon, Mn2+ is bonded to six Cl1- atoms to form face-sharing MnCl6 octahedra. There are a spread of Mn–Cl bond distances ranging from 2.50–2.64 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Mn2+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Mn2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Mn2+ atoms.
DOI: 10.17188/1268369
title: Materials Data on CdH16C4(NCl2)2 by Materials Project

description: (C2H5NH3)2CdCl4 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of eight methane molecules; eight methylammonium molecules; and two CdCl4 sheets oriented in the (0, 0, 1) direction. In each CdCl4 sheet, Cd2+ is bonded to six Cl1- atoms to form corner-sharing CdCl6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Cd–Cl bond distances ranging from 2.60–2.74 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Cd2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent Cd2+ atoms.