cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1721993
title: Materials Data on Dy4FeSn8 by Materials Project

description: Dy4FeSn8 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Dy sites. In the first Dy site, Dy is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Dy–Sn bond distances ranging from 3.19–3.48 Å. In the second Dy site, Dy is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Dy–Sn bond distances ranging from 3.17–3.32 Å. In the third Dy site, Dy is bonded in a 4-coordinate geometry to four equivalent Fe and ten Sn atoms. All Dy–Fe bond lengths are 3.46 Å. There are a spread of Dy–Sn bond distances ranging from 3.29–3.71 Å. In the fourth Dy site, Dy is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Dy–Sn bond distances ranging from 3.19–3.50 Å. Fe is bonded in a 5-coordinate geometry to four equivalent Dy and five Sn atoms. There are a spread of Fe–Sn bond distances ranging from 2.47–2.51 Å. There are eight inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to six Dy, one Fe, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.95 Å. In the second Sn site, Sn is bonded in a 4-coordinate geometry to six Dy and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.03 Å. In the third Sn site, Sn is bonded in a 4-coordinate geometry to six Dy and two equivalent Sn atoms. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to six Dy and two equivalent Sn atoms. In the fifth Sn site, Sn is bonded in a 2-coordinate geometry to four Dy, two equivalent Fe, and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.13 Å. In the sixth Sn site, Sn is bonded in a 8-coordinate geometry to four Dy and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.13 Å. In the seventh Sn site, Sn is bonded in a 2-coordinate geometry to four Dy, two equivalent Fe, and four equivalent Sn atoms. In the eighth Sn site, Sn is bonded in a 8-coordinate geometry to four Dy and four equivalent Sn atoms.
DOI: 10.17188/1721994
title: Materials Data on CaTiCuO4 by Materials Project

description: CaTiCuO4 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.82 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and edges with four equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Ti–O bond distances ranging from 1.83–2.32 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent CuO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with four equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are four shorter (1.99 Å) and two longer (2.57 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to five equivalent Ca2+ and one Ti4+ atom. In the second O2- site, O2- is bonded to one Ti4+ and four equivalent Cu2+ atoms to form OTiCu4 square pyramids that share corners with four equivalent OTiCu4 square pyramids, corners with four equivalent OCa2Ti2Cu trigonal bipyramids, edges with four equivalent OTiCu4 square pyramids, and edges with four equivalent OCa2Ti2Cu trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Ca2+, two equivalent Ti4+, and one Cu2+ atom to form distorted OCa2Ti2Cu trigonal bipyramids that share corners with two equivalent OTiCu4 square pyramids, corners with five equivalent OCa2Ti2Cu trigonal bipyramids, edges with two equivalent OTiCu4 square pyramids, and edges with four equivalent OCa2Ti2Cu trigonal bipyramids.
DOI: 10.17188/1721996
title: Materials Data on LiVFeP2(HO5)2 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: 10.17188/1721997
title: Materials Data on GdCu(MoO4)2 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: 10.17188/1721999
title: Materials Data on Rb2Cr4O13 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: 10.17188/1722000
title: Materials Data on CaSb4H6(SO8)2 by Materials Project

description: CaSb4H6(SO8)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.46–2.52 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.31 Å. In the second Sb5+ site, Sb5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.09 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. 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 linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. S2+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.49 Å) and one longer (1.51 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and three H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb5+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one H1+, and one S2+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one S2+ atom.
DOI: 10.17188/1722001
title: Materials Data on K2UC2SeSNO8 by Materials Project

description: K2UC2NSeSO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.37 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to two equivalent S2- and five O2- atoms. There are one shorter (3.29 Å) and one longer (3.35 Å) K–S bond lengths. There are a spread of K–O bond distances ranging from 2.64–3.20 Å. U5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 1.81–2.51 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N5+ and one S2- atom. The C–N bond length is 1.20 Å. The C–S bond length is 1.61 Å. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. N5+ is bonded in a single-bond geometry to one C4+ atom. Se2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.65–1.71 Å. S2- is bonded in a 4-coordinate geometry to two equivalent K1+ and one C4+ atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one K1+ and one U5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Se2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one U5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one U5+, and one Se2- atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Se2- atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one U5+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one U5+, and one Se2- atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one U5+, and one C4+ atom.
DOI: 10.17188/1722002
title: Materials Data on Li2CrWO6 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: 10.17188/1722003
title: Materials Data on Ba2TlIn by Materials Project

description: Ba2TlIn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ba2TlIn ribbons oriented in the (1, 0, 0) direction. Ba is bonded in a linear geometry to one Tl and one In atom. The Ba–Tl bond length is 3.20 Å. The Ba–In bond length is 3.19 Å. Tl is bonded in a linear geometry to two equivalent Ba atoms. In is bonded in a linear geometry to two equivalent Ba atoms.
DOI: 10.17188/1722004
title: Materials Data on AlH12(NF2)3 by Materials Project

description: (NH4)3AlF6 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Aea2 space group. The structure is zero-dimensional and consists of twelve ammonium molecules and four AlF6 clusters. In each AlF6 cluster, Al3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Al–F bond distances ranging from 1.82–1.84 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom.
DOI: 10.17188/1722005
title: Materials Data on LiAuC4S4(OF)12 by Materials Project

description: LiAu(SO3)4(CF3)4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of four fluoroform molecules and one LiAu(SO3)4 sheet oriented in the (0, 0, 1) direction. In the LiAu(SO3)4 sheet, Li1+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.13–2.34 Å. Au3+ is bonded in a square co-planar geometry to four O2- atoms. All Au–O bond lengths are 2.05 Å. There are two inequivalent S4+ sites. In the first S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.44 Å) and one longer (1.53 Å) S–O bond length. In the second S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.44–1.54 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Au3+ and one S4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one S4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Au3+ and one S4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S4+ atom.
DOI: 10.17188/1722007
title: Materials Data on Ba3(CdAs2)2 by Materials Project

description: Ba3Cd2As4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven As+2.50- atoms to form BaAs7 pentagonal bipyramids that share corners with six equivalent BaAs6 octahedra, corners with seven equivalent CdAs4 tetrahedra, an edgeedge with one BaAs6 octahedra, edges with four equivalent BaAs7 pentagonal bipyramids, edges with three equivalent CdAs4 tetrahedra, a faceface with one BaAs6 octahedra, and faces with three equivalent BaAs7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–50°. There are a spread of Ba–As bond distances ranging from 3.44–3.57 Å. In the second Ba2+ site, Ba2+ is bonded to six As+2.50- atoms to form BaAs6 octahedra that share corners with twelve equivalent BaAs7 pentagonal bipyramids, corners with two equivalent CdAs4 tetrahedra, edges with two equivalent BaAs6 octahedra, edges with two equivalent BaAs7 pentagonal bipyramids, edges with four equivalent CdAs4 tetrahedra, and faces with two equivalent BaAs7 pentagonal bipyramids. There are two shorter (3.32 Å) and four longer (3.38 Å) Ba–As bond lengths. Cd2+ is bonded to four As+2.50- atoms to form CdAs4 tetrahedra that share a cornercorner with one BaAs6 octahedra, corners with seven equivalent BaAs7 pentagonal bipyramids, corners with two equivalent CdAs4 tetrahedra, edges with two equivalent BaAs6 octahedra, edges with three equivalent BaAs7 pentagonal bipyramids, and edges with two equivalent CdAs4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Cd–As bond distances ranging from 2.79–2.86 Å. There are two inequivalent As+2.50- sites. In the first As+2.50- site, As+2.50- is bonded in a 7-coordinate geometry to four Ba2+ and three equivalent Cd2+ atoms. In the second As+2.50- site, As+2.50- is bonded in a 8-coordinate geometry to six Ba2+, one Cd2+, and one As+2.50- atom. The As–As bond length is 2.52 Å.
DOI: 10.17188/1722008
title: Materials Data on CsNpMoO6 by Materials Project

description: CsNpMoO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.08–3.65 Å. Np5+ is bonded to seven O2- atoms to form distorted NpO7 pentagonal bipyramids that share corners with two equivalent NpO7 pentagonal bipyramids, corners with two equivalent MoO5 trigonal bipyramids, an edgeedge with one NpO7 pentagonal bipyramid, and edges with two equivalent MoO5 trigonal bipyramids. There are a spread of Np–O bond distances ranging from 1.82–2.43 Å. Mo6+ is bonded to five O2- atoms to form distorted MoO5 trigonal bipyramids that share corners with two equivalent NpO7 pentagonal bipyramids, edges with two equivalent NpO7 pentagonal bipyramids, and an edgeedge with one MoO5 trigonal bipyramid. There are a spread of Mo–O bond distances ranging from 1.75–2.05 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Np5+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Np5+, and two equivalent Mo6+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one Np5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Np5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Np5+ and one Mo6+ atom.
DOI: 10.17188/1722009
title: Materials Data on Ca2Al2Si6Sn(H3O11)2 by Materials Project

description: Ca2Al2SnSi6(H3O11)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Ca2Al2SnSi6(H3O11)2 sheet oriented in the (1, 0, 0) direction. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.84 Å. Al3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Al–O bond distances ranging from 1.79–1.82 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four SiO4 tetrahedra. There are two shorter (1.98 Å) and four longer (2.14 Å) Sn–O bond lengths. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SnO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SnO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. In the third Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.67 Å) and one longer (1.71 Å) Si–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 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 0.98 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. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Sn4+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ca2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, one Al3+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Sn4+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Sn4+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom.
DOI: 10.17188/1722012
title: Materials Data on Mo2HO6 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: 10.17188/1722013
title: Materials Data on Y5(CoTe)2 by Materials Project

description: Y5(CoTe)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 7-coordinate geometry to three Co and four equivalent Te atoms. There are one shorter (2.83 Å) and two longer (2.84 Å) Y–Co bond lengths. There are two shorter (3.33 Å) and two longer (3.35 Å) Y–Te bond lengths. In the second Y site, Y is bonded in a 6-coordinate geometry to three Co and three equivalent Te atoms. There are two shorter (2.85 Å) and one longer (2.92 Å) Y–Co bond lengths. There are one shorter (3.15 Å) and two longer (3.20 Å) Y–Te bond lengths. In the third Y site, Y is bonded in a distorted square co-planar geometry to two Co and two equivalent Te atoms. There are one shorter (2.95 Å) and one longer (3.26 Å) Y–Co bond lengths. Both Y–Te bond lengths are 3.18 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to seven Y and two equivalent Co atoms. Both Co–Co bond lengths are 2.38 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to seven Y and two equivalent Co atoms. Te is bonded in a 8-coordinate geometry to eight Y atoms.
DOI: 10.17188/1722014
title: Materials Data on Fe4O3F5 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: 10.17188/1722015
title: Materials Data on Ni(CO3)2 by Materials Project

description: Ni(CO3)2 crystallizes in the orthorhombic Cccm space group. The structure is zero-dimensional and consists of sixteen carbon dioxide molecules and eight nickel dihydroxide molecules.
DOI: 10.17188/1722016
title: Materials Data on ScGeOs by Materials Project

description: ScOsGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sc is bonded in a 11-coordinate geometry to six equivalent Os and five Ge atoms. There are two shorter (2.96 Å) and four longer (3.01 Å) Sc–Os bond lengths. There are four shorter (2.75 Å) and one longer (2.81 Å) Sc–Ge bond lengths. Os is bonded in a 10-coordinate geometry to six equivalent Sc and four Ge atoms. There are two shorter (2.49 Å) and two longer (2.64 Å) Os–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Sc and three equivalent Os atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Sc and six equivalent Os atoms.
DOI: 10.17188/1722018
title: Materials Data on Li2Ti(FeO3)2 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: 10.17188/1722019
title: Materials Data on NiSn(ClO)6 by Materials Project

description: NiSn(OCl3)2(O2)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two hydrogen peroxide molecules and one NiSn(OCl3)2 ribbon oriented in the (1, 0, 0) direction. In the NiSn(OCl3)2 ribbon, Ni is bonded in a square co-planar geometry to two equivalent O and two equivalent Cl atoms. Both Ni–O bond lengths are 1.97 Å. Both Ni–Cl bond lengths are 2.35 Å. Sn is bonded in an octahedral geometry to two equivalent O and four Cl atoms. Both Sn–O bond lengths are 2.18 Å. There are two shorter (2.38 Å) and two longer (2.54 Å) Sn–Cl bond lengths. O is bonded in a trigonal planar geometry to one Ni, one Sn, and one Cl atom. The O–Cl bond length is 1.69 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in an L-shaped geometry to one Ni and one Sn atom. In the second Cl site, Cl is bonded in a single-bond geometry to one O atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Sn atom.