cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1207074
title: Materials Data on Ca(DyS2)2 by Materials Project

description: Ca(DyS2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are four shorter (2.81 Å) and four longer (3.05 Å) Ca–S bond lengths. Dy3+ is bonded to eight equivalent S2- atoms to form a mixture of distorted edge, face, and corner-sharing DyS8 hexagonal bipyramids. There are a spread of Dy–S bond distances ranging from 2.75–3.01 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Ca2+ and four equivalent Dy3+ atoms.
DOI: 10.17188/1207075
title: Materials Data on UGeSe by Materials Project

description: UGeSe crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U is bonded in a 9-coordinate geometry to four equivalent Ge and five equivalent Se atoms. All U–Ge bond lengths are 3.00 Å. There are four shorter (2.90 Å) and one longer (3.00 Å) U–Se bond lengths. Ge is bonded in a distorted body-centered cubic geometry to four equivalent U and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.80 Å. Se is bonded to five equivalent U atoms to form a mixture of distorted edge and corner-sharing SeU5 trigonal bipyramids.
DOI: 10.17188/1207076
title: Materials Data on BiPbF5 by Materials Project

description: PbBiF5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Pb2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.39–3.03 Å. Bi3+ is bonded in a 5-coordinate geometry to six F1- atoms. There are a spread of Bi–F bond distances ranging from 2.19–2.91 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to three equivalent Pb2+ and one Bi3+ atom. In the second F1- site, F1- is bonded in a distorted water-like geometry to one Pb2+ and one Bi3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Pb2+ and one Bi3+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Bi3+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Pb2+ and one Bi3+ atom.
DOI: 10.17188/1207077
title: Materials Data on Hf2Bi2O7 by Materials Project

description: Hf2Bi2O7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 37–52°. There are a spread of Hf–O bond distances ranging from 2.02–2.17 Å. In the second Hf4+ site, Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 39–51°. There are a spread of Hf–O bond distances ranging from 2.05–2.13 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–3.05 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.86 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Hf4+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to four Bi3+ atoms to form corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Hf4+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Hf4+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Hf4+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Hf4+ and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Hf4+ and two equivalent Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Hf4+ and two equivalent Bi3+ atoms. In the ninth O2- site, O2- is bonded to four Bi3+ atoms to form corner-sharing OBi4 tetrahedra. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Hf4+ and two equivalent Bi3+ atoms.
DOI: 10.17188/1207078
title: Materials Data on HgTe by Materials Project

description: HgTe is Cinnabar structured and crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Hg2+ is bonded to six equivalent Te2- atoms to form a mixture of distorted edge and corner-sharing HgTe6 octahedra. The corner-sharing octahedra tilt angles range from 17–24°. There are a spread of Hg–Te bond distances ranging from 2.76–3.76 Å. Te2- is bonded in a 6-coordinate geometry to six equivalent Hg2+ atoms.
DOI: 10.17188/1207079
title: Materials Data on U12Ir4Se31 by Materials Project

description: U12Ir4Se31 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent U+4.17+ sites. In the first U+4.17+ site, U+4.17+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.84–3.01 Å. In the second U+4.17+ site, U+4.17+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.87–2.95 Å. Ir3+ is bonded to six Se2- atoms to form IrSe6 octahedra that share corners with two equivalent SeSe12 cuboctahedra. There are four shorter (2.51 Å) and two longer (2.56 Å) Ir–Se bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three U+4.17+ and one Ir3+ atom. In the second Se2- site, Se2- is bonded in a distorted square co-planar geometry to four equivalent U+4.17+ atoms. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four U+4.17+ and one Se2- atom. The Se–Se bond length is 3.63 Å. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three U+4.17+, one Ir3+, and one Se2- atom. The Se–Se bond length is 3.53 Å. In the fifth Se2- site, Se2- is bonded to twelve Se2- atoms to form SeSe12 cuboctahedra that share corners with eight equivalent IrSe6 octahedra. The corner-sharing octahedral tilt angles are 26°.
DOI: 10.17188/1207080
title: Materials Data on Ta4MnS8 by Materials Project

description: Ta4MnS8 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ta+3.50+ sites. In the first Ta+3.50+ site, Ta+3.50+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with four equivalent MnS6 octahedra and edges with six TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 48°. There are two shorter (2.46 Å) and four longer (2.50 Å) Ta–S bond lengths. In the second Ta+3.50+ site, Ta+3.50+ is bonded to six equivalent S2- atoms to form distorted TaS6 pentagonal pyramids that share edges with six equivalent TaS6 pentagonal pyramids and faces with two equivalent MnS6 octahedra. All Ta–S bond lengths are 2.50 Å. Mn2+ is bonded to six equivalent S2- atoms to form MnS6 octahedra that share corners with twelve equivalent TaS6 pentagonal pyramids and faces with two equivalent TaS6 pentagonal pyramids. All Mn–S bond lengths are 2.50 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ta+3.50+ and one Mn2+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ta+3.50+ atoms.
DOI: 10.17188/1207081
title: Materials Data on Mg(BC)2 by Materials Project

description: MgB2C2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a distorted hexagonal planar geometry to six C4- atoms. There are a spread of Mg–C bond distances ranging from 2.43–2.50 Å. In the second Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six C4- atoms. There are a spread of Mg–C bond distances ranging from 2.26–2.51 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three C4- atoms. There are a spread of B–C bond distances ranging from 1.56–1.60 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three C4- atoms. All B–C bond lengths are 1.58 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three C4- atoms. All B–C bond lengths are 1.59 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded in a distorted trigonal planar geometry to four Mg2+ and three B3+ atoms. In the second C4- site, C4- is bonded in a distorted trigonal planar geometry to three Mg2+ and three B3+ atoms. In the third C4- site, C4- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and three B3+ atoms.
DOI: 10.17188/1207083
title: Materials Data on U2AsN2 by Materials Project

description: U2AsN2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. U+4.50+ is bonded in a 4-coordinate geometry to three equivalent As3- and four equivalent N3- atoms. All U–As bond lengths are 2.95 Å. There are one shorter (2.27 Å) and three longer (2.28 Å) U–N bond lengths. As3- is bonded to six equivalent U+4.50+ atoms to form AsU6 octahedra that share corners with twelve equivalent NU4 tetrahedra, edges with six equivalent AsU6 octahedra, and edges with six equivalent NU4 tetrahedra. N3- is bonded to four equivalent U+4.50+ atoms to form NU4 tetrahedra that share corners with six equivalent AsU6 octahedra, corners with six equivalent NU4 tetrahedra, edges with three equivalent AsU6 octahedra, and edges with three equivalent NU4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–48°.
DOI: 10.17188/1207084
title: Materials Data on Ag(AuS)2 by Materials Project

description: Ag(AuS)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Au+1.50+ sites. In the first Au+1.50+ site, Au+1.50+ is bonded in a distorted linear geometry to two S2- atoms. There are one shorter (2.32 Å) and one longer (2.34 Å) Au–S bond lengths. In the second Au+1.50+ site, Au+1.50+ is bonded in a linear geometry to two equivalent S2- atoms. Both Au–S bond lengths are 2.33 Å. Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.50–2.97 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three Au+1.50+ and one Ag1+ atom to form distorted corner-sharing SAgAu3 tetrahedra. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Au+1.50+ and three equivalent Ag1+ atoms.
DOI: 10.17188/1207085
title: Materials Data on NdPO4 by Materials Project

description: NdPO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.45–2.80 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Nd3+ and one P5+ atom.
DOI: 10.17188/1207086
title: Materials Data on Li2CuGe by Materials Project

description: Li2CuGe is Zintl Phase-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to six equivalent Cu and four equivalent Ge atoms to form distorted LiCu6Ge4 tetrahedra that share corners with six equivalent LiCu6Ge4 tetrahedra, edges with twelve equivalent LiCu4Ge6 tetrahedra, and faces with sixteen LiCu6Ge4 tetrahedra. All Li–Cu bond lengths are 2.98 Å. All Li–Ge bond lengths are 2.58 Å. In the second Li site, Li is bonded to four equivalent Cu and six equivalent Ge atoms to form distorted LiCu4Ge6 tetrahedra that share corners with six equivalent LiCu4Ge6 tetrahedra, edges with twelve equivalent LiCu6Ge4 tetrahedra, and faces with sixteen LiCu6Ge4 tetrahedra. All Li–Cu bond lengths are 2.58 Å. All Li–Ge bond lengths are 2.98 Å. Cu is bonded in a 8-coordinate geometry to ten Li and four equivalent Ge atoms. All Cu–Ge bond lengths are 2.58 Å. Ge is bonded in a 4-coordinate geometry to ten Li and four equivalent Cu atoms.
DOI: 10.17188/1207087
title: Materials Data on La(SiIr)2 by Materials Project

description: La(IrSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La2+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All La–Si bond lengths are 3.21 Å. Ir3+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing IrSi4 tetrahedra. All Ir–Si bond lengths are 2.43 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent La2+, four equivalent Ir3+, and one Si4- atom. The Si–Si bond length is 2.63 Å.
DOI: 10.17188/1207088
title: Materials Data on TiNbN2 by Materials Project

description: TiNbN2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ti4+ is bonded to six N3- atoms to form TiN6 octahedra that share corners with two equivalent NbN6 octahedra, corners with four equivalent TiN6 octahedra, edges with four equivalent TiN6 octahedra, and edges with eight equivalent NbN6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.11 Å) and four longer (2.18 Å) Ti–N bond lengths. Nb2+ is bonded to six N3- atoms to form NbN6 octahedra that share corners with two equivalent TiN6 octahedra, corners with four equivalent NbN6 octahedra, edges with four equivalent NbN6 octahedra, and edges with eight equivalent TiN6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are four shorter (2.18 Å) and two longer (2.24 Å) Nb–N bond lengths. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent Ti4+ and three equivalent Nb2+ atoms to form a mixture of edge and corner-sharing NTi3Nb3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are one shorter (2.11 Å) and two longer (2.18 Å) N–Ti bond lengths. In the second N3- site, N3- is bonded to three equivalent Ti4+ and three equivalent Nb2+ atoms to form a mixture of edge and corner-sharing NTi3Nb3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third N3- site, N3- is bonded to three equivalent Ti4+ and three equivalent Nb2+ atoms to form a mixture of edge and corner-sharing NTi3Nb3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth N3- site, N3- is bonded to three equivalent Ti4+ and three equivalent Nb2+ atoms to form a mixture of edge and corner-sharing NTi3Nb3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are one shorter (2.11 Å) and two longer (2.18 Å) N–Ti bond lengths.
DOI: 10.17188/1207089
title: Materials Data on Sc(SiNi)2 by Materials Project

description: Sc(NiSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sc3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Sc–Si bond lengths are 2.93 Å. Ni+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing NiSi4 tetrahedra. All Ni–Si bond lengths are 2.27 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Sc3+, four equivalent Ni+2.50+, and one Si4- atom. The Si–Si bond length is 2.32 Å.
DOI: 10.17188/1207090
title: Materials Data on Ca(NdS2)2 by Materials Project

description: CaNd2S4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ca2+ is bonded to eight equivalent S2- atoms to form distorted CaS8 hexagonal bipyramids that share corners with eight equivalent NdS8 hexagonal bipyramids, edges with four equivalent CaS8 hexagonal bipyramids, and faces with eight equivalent NdS8 hexagonal bipyramids. There are four shorter (2.87 Å) and four longer (3.10 Å) Ca–S bond lengths. Nd3+ is bonded to eight equivalent S2- atoms to form distorted NdS8 hexagonal bipyramids that share corners with four equivalent CaS8 hexagonal bipyramids, corners with four equivalent NdS8 hexagonal bipyramids, edges with four equivalent NdS8 hexagonal bipyramids, faces with four equivalent CaS8 hexagonal bipyramids, and faces with four equivalent NdS8 hexagonal bipyramids. There are a spread of Nd–S bond distances ranging from 2.87–3.09 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Ca2+ and four equivalent Nd3+ atoms.
DOI: 10.17188/1207091
title: Materials Data on K4C2O3 by Materials Project

description: K4C2O3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.69–2.76 Å. In the second K1+ site, K1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.69–2.89 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.66–2.87 Å. In the fourth K1+ site, K1+ is bonded in a 2-coordinate geometry to two equivalent O2- atoms. There are one shorter (2.77 Å) and one longer (2.80 Å) K–O bond lengths. There are two inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.32 Å. In the second C1+ site, C1+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.31 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one C1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one C1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one C1+ atom.
DOI: 10.17188/1207092
title: Materials Data on BPO4 by Materials Project

description: BPO4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. B3+ is bonded to four equivalent O2- atoms to form BO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. All B–O bond lengths are 1.47 Å. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent BO4 tetrahedra. All P–O bond lengths are 1.54 Å. O2- is bonded in a distorted bent 150 degrees geometry to one B3+ and one P5+ atom.
DOI: 10.17188/1207093
title: Materials Data on KAlO by Materials Project

description: KAlO crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 4-coordinate geometry to four O atoms. There are a spread of K–O bond distances ranging from 2.90–3.18 Å. In the second K site, K is bonded in a 2-coordinate geometry to two O atoms. There are one shorter (2.87 Å) and one longer (3.00 Å) K–O bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a water-like geometry to two O atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) Al–O bond length. In the second Al site, Al is bonded in a water-like geometry to two O atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) Al–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to three K and two Al atoms. In the second O site, O is bonded in a 2-coordinate geometry to three K and two Al atoms.
DOI: 10.17188/1207094
title: Materials Data on LiMoO2 by Materials Project

description: LiMoO2 is Caswellsilverite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent MoO6 octahedra, corners with eight equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four equivalent MoO6 octahedra, and faces with two equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Li–O bond distances ranging from 2.06–2.32 Å. Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with eight equivalent MoO6 octahedra, edges with two equivalent MoO6 octahedra, edges with four equivalent LiO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are four shorter (2.18 Å) and two longer (2.19 Å) Mo–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Li1+ and three equivalent Mo3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Li1+ and three equivalent Mo3+ atoms.
DOI: 10.17188/1207095
title: Materials Data on Cu3P by Materials Project

description: Cu3P crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to one Cu1+ and four equivalent P3- atoms. The Cu–Cu bond length is 2.54 Å. There are a spread of Cu–P bond distances ranging from 2.36–2.95 Å. In the second Cu1+ site, Cu1+ is bonded to six equivalent Cu1+ and six equivalent P3- atoms to form face-sharing CuCu6P6 cuboctahedra. All Cu–P bond lengths are 2.85 Å. In the third Cu1+ site, Cu1+ is bonded in a trigonal non-coplanar geometry to three equivalent P3- atoms. All Cu–P bond lengths are 2.43 Å. P3- is bonded in a 12-coordinate geometry to twelve Cu1+ atoms.
DOI: 10.17188/1207096
title: Materials Data on Y(AgCl2)3 by Materials Project

description: Y(AgCl2)3 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Y3+ is bonded to six equivalent Cl1- atoms to form YCl6 octahedra that share corners with six equivalent AgCl6 octahedra. The corner-sharing octahedral tilt angles are 42°. All Y–Cl bond lengths are 2.67 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six equivalent Cl1- atoms. There are three shorter (2.63 Å) and three longer (3.12 Å) Ag–Cl bond lengths. In the second Ag1+ site, Ag1+ is bonded to six equivalent Cl1- atoms to form AgCl6 octahedra that share corners with six equivalent YCl6 octahedra. The corner-sharing octahedral tilt angles are 42°. All Ag–Cl bond lengths are 2.79 Å. Cl1- is bonded to one Y3+ and three Ag1+ atoms to form a mixture of distorted corner and edge-sharing ClYAg3 trigonal pyramids.