cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1677111
title: Materials Data on KBaV5(H2O7)2 by Materials Project

description: (KBaV5HO14)2(H2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of twelve hydrogen molecules and one KBaV5HO14 framework. In the KBaV5HO14 framework, K1+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The K–H bond length is 3.02 Å. There are a spread of K–O bond distances ranging from 2.56–3.02 Å. Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.97 Å. There are five inequivalent V+4.20+ sites. In the first V+4.20+ site, V+4.20+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.38 Å. In the second V+4.20+ site, V+4.20+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.69–2.27 Å. In the third V+4.20+ site, V+4.20+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.26 Å. In the fourth V+4.20+ site, V+4.20+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.67–2.34 Å. In the fifth V+4.20+ site, V+4.20+ is bonded to six O2- atoms to form distorted edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.72–2.15 Å. H1+ is bonded in a distorted single-bond geometry to one K1+ atom. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one V+4.20+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two V+4.20+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two equivalent Ba2+, and one V+4.20+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ba2+, and two V+4.20+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two V+4.20+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ba2+, and two V+4.20+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three V+4.20+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ba2+, and one V+4.20+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two V+4.20+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two V+4.20+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three V+4.20+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two V+4.20+ atoms. In the thirteenth O2- site, O2- is bonded to six V+4.20+ atoms to form distorted edge-sharing OV6 octahedra. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ba2+, and one V+4.20+ atom.
DOI: 10.17188/1677112
title: Materials Data on ScSiAg by Materials Project

description: ScAgSi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sc3+ is bonded in a body-centered cubic geometry to four equivalent Ag1+ and four equivalent Si4- atoms. All Sc–Ag bond lengths are 2.76 Å. All Sc–Si bond lengths are 2.76 Å. Ag1+ is bonded to four equivalent Sc3+ atoms to form AgSc4 tetrahedra that share corners with four equivalent SiSc4 tetrahedra, corners with twelve equivalent AgSc4 tetrahedra, and edges with six equivalent SiSc4 tetrahedra. Si4- is bonded to four equivalent Sc3+ atoms to form SiSc4 tetrahedra that share corners with four equivalent AgSc4 tetrahedra, corners with twelve equivalent SiSc4 tetrahedra, and edges with six equivalent AgSc4 tetrahedra.
DOI: 10.17188/1677113
title: Materials Data on K2MoBr4 by Materials Project

description: K2MoBr4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent Br1- atoms. There are four shorter (3.46 Å) and four longer (3.47 Å) K–Br bond lengths. Mo2+ is bonded in a 4-coordinate geometry to four equivalent Br1- atoms. All Mo–Br bond lengths are 2.62 Å. Br1- is bonded to four equivalent K1+ and one Mo2+ atom to form a mixture of distorted face, edge, and corner-sharing BrK4Mo square pyramids.
DOI: 10.17188/1677114
title: Materials Data on VCd2PO7 by Materials Project

description: VCd2PO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six CdO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–61°. There are a spread of V–O bond distances ranging from 1.72–1.80 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with three equivalent VO4 tetrahedra, corners with three equivalent PO4 tetrahedra, and edges with three equivalent CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.22–2.50 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with three equivalent VO4 tetrahedra, corners with three equivalent PO4 tetrahedra, and edges with three equivalent CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.26–2.44 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six CdO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Cd2+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Cd2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Cd2+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Cd2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one V5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Cd2+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Cd2+ and one P5+ atom.
DOI: 10.17188/1677115
title: Materials Data on YAl7Cu5 by Materials Project

description: YCu5Al7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to ten Cu and ten Al atoms. There are a spread of Y–Cu bond distances ranging from 3.20–3.36 Å. There are a spread of Y–Al bond distances ranging from 2.99–3.20 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Y, three Cu, and seven Al atoms. There are a spread of Cu–Cu bond distances ranging from 2.53–2.57 Å. There are a spread of Cu–Al bond distances ranging from 2.51–2.71 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Y, four equivalent Cu, and six Al atoms. There are a spread of Cu–Al bond distances ranging from 2.64–2.76 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Y, four equivalent Cu, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–2.81 Å. In the second Al site, Al is bonded in a 8-coordinate geometry to one Y, six Cu, and one Al atom. In the third Al site, Al is bonded in a 10-coordinate geometry to one Y, five Cu, and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–2.82 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Y, four equivalent Cu, and four Al atoms. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Y, five Cu, and three Al atoms.
DOI: 10.17188/1677116
title: Materials Data on Li4Cr3FeO8 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: 10.17188/1677117
title: Materials Data on UP2O13 by Materials Project

description: (U(PO5)2)2(O2)3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four hydrogen peroxide molecules; four water molecules; and two U(PO5)2 ribbons oriented in the (1, 0, 1) direction. In each U(PO5)2 ribbon, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.80–2.52 Å. There are two inequivalent P sites. In the first P site, P is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.49 Å) and one longer (1.50 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one U and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one U and one P atom. In the third O site, O is bonded in a single-bond geometry to one U atom. In the fourth O site, O is bonded in a single-bond geometry to one P atom. In the fifth O site, O is bonded in a single-bond geometry to one U atom. In the sixth O site, O is bonded in a single-bond geometry to one P atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one U and one P atom. In the eighth O site, O is bonded in a single-bond geometry to one U atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one U and one P atom. In the tenth O site, O is bonded in a single-bond geometry to one P atom.
DOI: 10.17188/1677119
title: Materials Data on LiTiVO4 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: 10.17188/1677120
title: Materials Data on SmCo2Ni3 by Materials Project

description: SmCo2Ni3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to six equivalent Co and twelve equivalent Ni atoms. All Sm–Co bond lengths are 2.83 Å. All Sm–Ni bond lengths are 3.16 Å. Co is bonded in a 12-coordinate geometry to three equivalent Sm and six equivalent Ni atoms. All Co–Ni bond lengths are 2.44 Å. Ni is bonded to four equivalent Sm, four equivalent Co, and four equivalent Ni atoms to form a mixture of corner, edge, and face-sharing NiSm4Co4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.45 Å.
DOI: 10.17188/1677121
title: Materials Data on Zr3Zn2 by Materials Project

description: Zn2Zr3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted square co-planar geometry to four equivalent Zn atoms. All Zr–Zn bond lengths are 3.08 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Zn atoms. There are two shorter (2.79 Å) and four longer (2.93 Å) Zr–Zn bond lengths. In the third Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Zn atoms. There are two shorter (2.80 Å) and four longer (2.88 Å) Zr–Zn bond lengths. Zn is bonded in a 10-coordinate geometry to eight Zr and two equivalent Zn atoms. There are one shorter (2.61 Å) and one longer (2.72 Å) Zn–Zn bond lengths.
DOI: 10.17188/1677122
title: Materials Data on TeAsOs by Materials Project

description: OsAsTe crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Os5+ is bonded to three equivalent As3- and three equivalent Te2- atoms to form OsTe3As3 octahedra that share corners with eight equivalent OsTe3As3 octahedra, corners with three equivalent AsTeOs3 tetrahedra, corners with three equivalent TeAsOs3 tetrahedra, and edges with two equivalent OsTe3As3 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. All Os–As bond lengths are 2.55 Å. There are two shorter (2.61 Å) and one longer (2.62 Å) Os–Te bond lengths. As3- is bonded to three equivalent Os5+ and one Te2- atom to form distorted AsTeOs3 tetrahedra that share corners with three equivalent OsTe3As3 octahedra, corners with four equivalent AsTeOs3 tetrahedra, corners with nine equivalent TeAsOs3 tetrahedra, and an edgeedge with one AsTeOs3 tetrahedra. The corner-sharing octahedra tilt angles range from 65–74°. The As–Te bond length is 2.74 Å. Te2- is bonded to three equivalent Os5+ and one As3- atom to form distorted TeAsOs3 tetrahedra that share corners with three equivalent OsTe3As3 octahedra, corners with four equivalent TeAsOs3 tetrahedra, corners with nine equivalent AsTeOs3 tetrahedra, and an edgeedge with one TeAsOs3 tetrahedra. The corner-sharing octahedra tilt angles range from 74–82°.
DOI: 10.17188/1677123
title: Materials Data on Bi2(Pb2S3)3 by Materials Project

description: Pb6Bi2S9 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.86–3.51 Å. In the second Pb2+ site, Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with two equivalent BiS6 octahedra, corners with four equivalent PbS6 octahedra, and edges with twelve PbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are four shorter (2.96 Å) and two longer (3.03 Å) Pb–S bond lengths. In the third Pb2+ site, Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with five PbS6 octahedra, edges with two equivalent BiS6 octahedra, and edges with ten PbS6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Pb–S bond distances ranging from 2.96–3.10 Å. In the fourth Pb2+ site, Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with two equivalent BiS6 octahedra, corners with three equivalent PbS6 octahedra, edges with three equivalent BiS6 octahedra, and edges with seven PbS6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Pb–S bond distances ranging from 2.82–3.14 Å. Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one BiS6 octahedra, corners with three PbS6 octahedra, edges with two equivalent BiS6 octahedra, and edges with five PbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. There are a spread of Bi–S bond distances ranging from 2.76–3.00 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to five Pb2+ and one Bi3+ atom to form SBiPb5 octahedra that share corners with five SBiPb5 octahedra, a cornercorner with one SBi2Pb2 tetrahedra, and edges with ten SBiPb5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second S2- site, S2- is bonded to six Pb2+ atoms to form a mixture of edge and corner-sharing SPb6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third S2- site, S2- is bonded to two equivalent Pb2+ and two equivalent Bi3+ atoms to form SBi2Pb2 tetrahedra that share corners with two equivalent SBiPb5 octahedra, corners with two equivalent SBi2Pb2 tetrahedra, and edges with four equivalent SBi2Pb4 octahedra. The corner-sharing octahedral tilt angles are 4°. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Pb2+ and two equivalent Bi3+ atoms. In the fifth S2- site, S2- is bonded to four Pb2+ and two equivalent Bi3+ atoms to form distorted SBi2Pb4 octahedra that share corners with four SBiPb5 octahedra, edges with seven SBiPb5 octahedra, and edges with two equivalent SBi2Pb2 tetrahedra. The corner-sharing octahedra tilt angles range from 0–48°.
DOI: 10.17188/1677125
title: Materials Data on CdTcO3 by Materials Project

description: TcCdO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tc4+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 34–35°. There are four shorter (2.04 Å) and two longer (2.06 Å) Tc–O bond lengths. Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.27–2.77 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Tc4+ and three equivalent Cd2+ atoms. In the second O2- site, O2- is bonded to two equivalent Tc4+ and two equivalent Cd2+ atoms to form distorted corner-sharing OCd2Tc2 tetrahedra.
DOI: 10.17188/1677127
title: Materials Data on Yb2TlGa by Materials Project

description: Yb2TlGa is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to four equivalent Tl and four equivalent Ga atoms. All Yb–Tl bond lengths are 3.25 Å. All Yb–Ga bond lengths are 3.25 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Yb atoms. Ga is bonded in a body-centered cubic geometry to eight equivalent Yb atoms.
DOI: 10.17188/1677128
title: Materials Data on Li4Mn2Fe3Te3O16 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: 10.17188/1677130
title: Materials Data on VCoO4 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: 10.17188/1677131
title: Materials Data on Li2FeP4(H4O5)4 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: 10.17188/1677132
title: Materials Data on CrHSe3O8 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: 10.17188/1677133
title: Materials Data on NaAgPd2 by Materials Project

description: NaPd2Ag crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NaPd2Ag ribbons oriented in the (1, 0, 0) direction. Na is bonded in a linear geometry to two equivalent Pd atoms. Both Na–Pd bond lengths are 2.74 Å. Pd is bonded in a linear geometry to one Na and one Ag atom. The Pd–Ag bond length is 2.63 Å. Ag is bonded in a linear geometry to two equivalent Pd atoms.
DOI: 10.17188/1677136
title: Materials Data on MnSi(AgSe2)2 by Materials Project

description: MnSi(AgSe2)2 is Stannite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Mn2+ is bonded to four Se2- atoms to form MnSe4 tetrahedra that share corners with four equivalent SiSe4 tetrahedra and corners with eight equivalent AgSe4 tetrahedra. There are a spread of Mn–Se bond distances ranging from 2.50–2.59 Å. Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with four equivalent MnSe4 tetrahedra, corners with four equivalent AgSe4 tetrahedra, and corners with four equivalent SiSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.64–2.70 Å. Si4+ is bonded to four Se2- atoms to form SiSe4 tetrahedra that share corners with four equivalent MnSe4 tetrahedra and corners with eight equivalent AgSe4 tetrahedra. There are a spread of Si–Se bond distances ranging from 2.30–2.33 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Mn2+, two equivalent Ag1+, and one Si4+ atom to form corner-sharing SeMnSiAg2 tetrahedra. In the second Se2- site, Se2- is bonded to one Mn2+, two equivalent Ag1+, and one Si4+ atom to form corner-sharing SeMnSiAg2 tetrahedra. In the third Se2- site, Se2- is bonded to one Mn2+, two equivalent Ag1+, and one Si4+ atom to form distorted corner-sharing SeMnSiAg2 tetrahedra.
DOI: 10.17188/1677137
title: Materials Data on SrTl2Pt by Materials Project

description: SrPtTl2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr is bonded in a 3-coordinate geometry to three equivalent Pt and ten equivalent Tl atoms. There are one shorter (3.22 Å) and two longer (3.25 Å) Sr–Pt bond lengths. There are a spread of Sr–Tl bond distances ranging from 3.51–3.69 Å. Pt is bonded in a 9-coordinate geometry to three equivalent Sr and six equivalent Tl atoms. There are four shorter (2.93 Å) and two longer (2.99 Å) Pt–Tl bond lengths. Tl is bonded in a 3-coordinate geometry to five equivalent Sr and three equivalent Pt atoms.
DOI: 10.17188/1677138
title: Materials Data on LiCr2(PO4)3 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: 10.17188/1677139
title: Materials Data on Eu2Si5Pt3 by Materials Project

description: Eu2Pt3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Eu3+ is bonded in a 1-coordinate geometry to seven Pt+0.67- and ten Si+0.80- atoms. There are a spread of Eu–Pt bond distances ranging from 3.19–3.52 Å. There are a spread of Eu–Si bond distances ranging from 3.09–3.33 Å. There are two inequivalent Pt+0.67- sites. In the first Pt+0.67- site, Pt+0.67- is bonded in a 6-coordinate geometry to four equivalent Eu3+ and six Si+0.80- atoms. There are four shorter (2.52 Å) and two longer (2.71 Å) Pt–Si bond lengths. In the second Pt+0.67- site, Pt+0.67- is bonded in a 5-coordinate geometry to five equivalent Eu3+ and five Si+0.80- atoms. There are a spread of Pt–Si bond distances ranging from 2.45–2.49 Å. There are three inequivalent Si+0.80- sites. In the first Si+0.80- site, Si+0.80- is bonded in a 4-coordinate geometry to four equivalent Eu3+ and four equivalent Pt+0.67- atoms. In the second Si+0.80- site, Si+0.80- is bonded in a 2-coordinate geometry to four equivalent Eu3+, three Pt+0.67-, and two equivalent Si+0.80- atoms. Both Si–Si bond lengths are 2.56 Å. In the third Si+0.80- site, Si+0.80- is bonded in a 9-coordinate geometry to four equivalent Eu3+, three Pt+0.67-, and two equivalent Si+0.80- atoms.
DOI: 10.17188/1677140
title: Materials Data on C3NCl by Materials Project

description: ClC1C2N is black P structured and crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two aziridine molecules and two chloromethane molecules.