cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1276252
title: Materials Data on Ag2Hg7(P4Br3)2 by Materials Project

description: Ag2Hg7(P4Br3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ag1+ is bonded to two equivalent P1- and four Br1- atoms to form AgP2Br4 octahedra that share corners with two equivalent AgP2Br4 octahedra, corners with two equivalent HgP2Br4 octahedra, corners with two equivalent PHg2P2 tetrahedra, and corners with two equivalent PAgHgP2 trigonal pyramids. The corner-sharing octahedral tilt angles are 52°. Both Ag–P bond lengths are 2.63 Å. There are two shorter (2.98 Å) and two longer (3.09 Å) Ag–Br bond lengths. There are three inequivalent Hg+1.71+ sites. In the first Hg+1.71+ site, Hg+1.71+ is bonded in a 7-coordinate geometry to two P1- and four Br1- atoms. There are one shorter (2.45 Å) and one longer (2.46 Å) Hg–P bond lengths. There are a spread of Hg–Br bond distances ranging from 3.19–3.67 Å. In the second Hg+1.71+ site, Hg+1.71+ is bonded in a 5-coordinate geometry to two P1- and three Br1- atoms. There are one shorter (2.44 Å) and one longer (2.46 Å) Hg–P bond lengths. There are one shorter (3.07 Å) and two longer (3.40 Å) Hg–Br bond lengths. In the third Hg+1.71+ site, Hg+1.71+ is bonded to two equivalent P1- and four equivalent Br1- atoms to form HgP2Br4 octahedra that share corners with four equivalent AgP2Br4 octahedra and corners with four equivalent PAgHgP2 trigonal pyramids. The corner-sharing octahedral tilt angles are 52°. Both Hg–P bond lengths are 2.59 Å. All Hg–Br bond lengths are 3.15 Å. There are three inequivalent P1- sites. In the first P1- site, P1- is bonded to one Ag1+, one Hg+1.71+, and two P1- atoms to form PAgHgP2 trigonal pyramids that share a cornercorner with one AgP2Br4 octahedra, a cornercorner with one HgP2Br4 octahedra, corners with two PHg2P2 tetrahedra, and corners with two equivalent PAgHgP2 trigonal pyramids. The corner-sharing octahedra tilt angles range from 52–57°. There are one shorter (2.22 Å) and one longer (2.24 Å) P–P bond lengths. In the second P1- site, P1- is bonded to two Hg+1.71+ and two equivalent P1- atoms to form distorted PHg2P2 tetrahedra that share corners with two equivalent AgP2Br4 octahedra, corners with two PHg2P2 tetrahedra, and corners with two equivalent PAgHgP2 trigonal pyramids. The corner-sharing octahedral tilt angles are 58°. In the third P1- site, P1- is bonded to three Hg+1.71+ and one P1- atom to form PHg3P tetrahedra that share a cornercorner with one PHg2P2 tetrahedra and corners with two equivalent PAgHgP2 trigonal pyramids. The P–P bond length is 2.17 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to one Ag1+ and four Hg+1.71+ atoms. In the second Br1- site, Br1- is bonded in a 7-coordinate geometry to two equivalent Ag1+ and five Hg+1.71+ atoms.
DOI: 10.17188/1276253
title: Materials Data on MgNi3B2 by Materials Project

description: MgNi3B2 crystallizes in the hexagonal P6_422 space group. The structure is three-dimensional. Mg2+ is bonded in a square co-planar geometry to four equivalent B3- atoms. All Mg–B bond lengths are 2.62 Å. There are two inequivalent Ni+1.33+ sites. In the first Ni+1.33+ site, Ni+1.33+ is bonded in a 4-coordinate geometry to four equivalent B3- atoms. There are two shorter (2.01 Å) and two longer (2.05 Å) Ni–B bond lengths. In the second Ni+1.33+ site, Ni+1.33+ is bonded in a square co-planar geometry to four equivalent B3- atoms. All Ni–B bond lengths are 2.23 Å. B3- is bonded in a 9-coordinate geometry to two equivalent Mg2+, six Ni+1.33+, and one B3- atom. The B–B bond length is 1.89 Å.
DOI: 10.17188/1276254
title: Materials Data on La5C2I9 by Materials Project

description: La5C2I9 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to two C3- and six I1- atoms. There are one shorter (2.50 Å) and one longer (2.53 Å) La–C bond lengths. There are a spread of La–I bond distances ranging from 3.34–3.70 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to two C3- and six I1- atoms. There are one shorter (2.50 Å) and one longer (2.52 Å) La–C bond lengths. There are a spread of La–I bond distances ranging from 3.31–3.60 Å. In the third La3+ site, La3+ is bonded in a 1-coordinate geometry to one C3- and six I1- atoms. The La–C bond length is 2.35 Å. There are a spread of La–I bond distances ranging from 3.22–3.54 Å. In the fourth La3+ site, La3+ is bonded in a 7-coordinate geometry to two C3- and five I1- atoms. There are one shorter (2.45 Å) and one longer (2.51 Å) La–C bond lengths. There are a spread of La–I bond distances ranging from 3.25–3.44 Å. In the fifth La3+ site, La3+ is bonded to one C3- and five I1- atoms to form distorted corner-sharing LaCI5 octahedra. The corner-sharing octahedral tilt angles are 52°. The La–C bond length is 2.35 Å. There are a spread of La–I bond distances ranging from 3.16–3.49 Å. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded in a 5-coordinate geometry to four La3+ and one C3- atom. The C–C bond length is 1.47 Å. In the second C3- site, C3- is bonded in a 5-coordinate geometry to four La3+ and one C3- atom. There are nine inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the eighth I1- site, I1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the ninth I1- site, I1- is bonded in a 3-coordinate geometry to three La3+ atoms.
DOI: 10.17188/1276255
title: Materials Data on NaB(CN)4 by Materials Project

description: Na(CN)4B is Zintl Phase structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight boron molecules and eight Na(CN)4 clusters. In each Na(CN)4 cluster, Na1+ is bonded in a tetrahedral geometry to four equivalent N3- atoms. All Na–N bond lengths are 2.39 Å. C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.16 Å. N3- is bonded in a linear geometry to one Na1+ and one C2+ atom.
DOI: 10.17188/1276256
title: Materials Data on La(AsPd)2 by Materials Project

description: LaPd2As2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La2+ is bonded to eight equivalent As3- atoms to form LaAs8 hexagonal bipyramids that share corners with sixteen equivalent PdAs4 tetrahedra, edges with four equivalent LaAs8 hexagonal bipyramids, edges with eight equivalent PdAs4 tetrahedra, and faces with four equivalent LaAs8 hexagonal bipyramids. All La–As bond lengths are 3.34 Å. Pd2+ is bonded to four equivalent As3- atoms to form PdAs4 tetrahedra that share corners with eight equivalent LaAs8 hexagonal bipyramids, corners with four equivalent PdAs4 tetrahedra, edges with four equivalent LaAs8 hexagonal bipyramids, and edges with four equivalent PdAs4 tetrahedra. All Pd–As bond lengths are 2.57 Å. As3- is bonded in a 9-coordinate geometry to four equivalent La2+, four equivalent Pd2+, and one As3- atom. The As–As bond length is 2.54 Å.
DOI: 10.17188/1276257
title: Materials Data on SnI4 by Materials Project

description: SnI4 is Iron carbide structured and crystallizes in the cubic P-43m space group. The structure is zero-dimensional and consists of one stannic iodide molecule. Sn4+ is bonded in a tetrahedral geometry to four equivalent I1- atoms. All Sn–I bond lengths are 2.71 Å. I1- is bonded in a single-bond geometry to one Sn4+ atom.
DOI: 10.17188/1276259
title: Materials Data on Be12V by Materials Project

description: Be12V crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Be sites. In the first Be site, Be is bonded in a distorted q6 geometry to ten Be and two equivalent V atoms. There are a spread of Be–Be bond distances ranging from 2.10–2.34 Å. Both Be–V bond lengths are 2.58 Å. In the second Be site, Be is bonded in a 10-coordinate geometry to nine Be and one V atom. There are one shorter (2.18 Å) and four longer (2.20 Å) Be–Be bond lengths. The Be–V bond length is 2.52 Å. In the third Be site, Be is bonded to ten Be and two equivalent V atoms to form a mixture of distorted face, edge, and corner-sharing BeBe10V2 cuboctahedra. Both Be–Be bond lengths are 2.08 Å. Both Be–V bond lengths are 2.75 Å. V is bonded in a 12-coordinate geometry to twenty Be atoms.
DOI: 10.17188/1276260
title: Materials Data on Ce10Ga5Br4 by Materials Project

description: Ce10Ga5Br4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 5-coordinate geometry to five Ga atoms. There are a spread of Ce–Ga bond distances ranging from 3.14–3.27 Å. In the second Ce site, Ce is bonded in a 8-coordinate geometry to three equivalent Ga and five Br atoms. There are one shorter (3.07 Å) and two longer (3.08 Å) Ce–Ga bond lengths. There are a spread of Ce–Br bond distances ranging from 3.00–3.38 Å. In the third Ce site, Ce is bonded in a 6-coordinate geometry to five Ga and one Br atom. There are one shorter (3.00 Å) and four longer (3.19 Å) Ce–Ga bond lengths. The Ce–Br bond length is 3.07 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to eight Ce and one Ga atom. The Ga–Ga bond length is 2.80 Å. In the second Ga site, Ga is bonded in a distorted q6 geometry to ten Ce atoms. There are two inequivalent Br sites. In the first Br site, Br is bonded to five Ce atoms to form corner-sharing BrCe5 square pyramids. In the second Br site, Br is bonded in a 6-coordinate geometry to six equivalent Ce atoms.
DOI: 10.17188/1276261
title: Materials Data on K2CuBr3 by Materials Project

description: K2CuBr3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to seven Br1- atoms to form distorted KBr7 pentagonal bipyramids that share corners with four equivalent KBr7 pentagonal bipyramids, corners with three equivalent CuBr4 tetrahedra, edges with eight KBr7 pentagonal bipyramids, edges with three equivalent CuBr4 tetrahedra, and faces with two equivalent KBr7 pentagonal bipyramids. There are a spread of K–Br bond distances ranging from 3.35–3.46 Å. In the second K1+ site, K1+ is bonded to seven Br1- atoms to form distorted KBr7 pentagonal bipyramids that share corners with six KBr7 pentagonal bipyramids, a cornercorner with one CuBr4 tetrahedra, edges with ten KBr7 pentagonal bipyramids, and edges with four equivalent CuBr4 tetrahedra. There are a spread of K–Br bond distances ranging from 3.30–3.48 Å. Cu1+ is bonded to four Br1- atoms to form CuBr4 tetrahedra that share corners with four KBr7 pentagonal bipyramids, corners with two equivalent CuBr4 tetrahedra, and edges with seven KBr7 pentagonal bipyramids. There are a spread of Cu–Br bond distances ranging from 2.46–2.55 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to four K1+ and two equivalent Cu1+ atoms. In the second Br1- site, Br1- is bonded to five K1+ and one Cu1+ atom to form distorted edge-sharing BrK5Cu octahedra. In the third Br1- site, Br1- is bonded in a 6-coordinate geometry to five K1+ and one Cu1+ atom.
DOI: 10.17188/1276262
title: Materials Data on YI3 by Materials Project

description: YI3 is Bismuth triodide structured and crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three YI3 sheets oriented in the (0, 0, 1) direction. Y3+ is bonded to six equivalent I1- atoms to form edge-sharing YI6 octahedra. All Y–I bond lengths are 3.05 Å. I1- is bonded in an L-shaped geometry to two equivalent Y3+ atoms.
DOI: 10.17188/1276263
title: Materials Data on SrMgIn3 by Materials Project

description: SrMgIn3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to twelve In atoms. There are eight shorter (3.64 Å) and four longer (3.99 Å) Sr–In bond lengths. Mg is bonded in a 4-coordinate geometry to eight In atoms. There are four shorter (2.97 Å) and four longer (3.35 Å) Mg–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 2-coordinate geometry to four equivalent Sr, two equivalent Mg, and three In atoms. There are one shorter (2.86 Å) and two longer (2.97 Å) In–In bond lengths. In the second In site, In is bonded to four equivalent Sr, four equivalent Mg, and four equivalent In atoms to form a mixture of distorted corner and face-sharing InSr4Mg4In4 cuboctahedra.
DOI: 10.17188/1276264
title: Materials Data on HfHg3(SeCl3)2 by Materials Project

description: HfHg3(SeCl3)2 is Krennerite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Hf4+ is bonded to six Cl1- atoms to form HfCl6 octahedra that share corners with twelve HgSe2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 41–69°. There are four shorter (2.46 Å) and two longer (2.47 Å) Hf–Cl bond lengths. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two equivalent Se2- and four Cl1- atoms to form distorted HgSe2Cl4 octahedra that share corners with four equivalent HfCl6 octahedra and edges with four HgSe2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 41–69°. Both Hg–Se bond lengths are 2.55 Å. There are a spread of Hg–Cl bond distances ranging from 3.23–3.35 Å. In the second Hg2+ site, Hg2+ is bonded to two equivalent Se2- and four Cl1- atoms to form HgSe2Cl4 octahedra that share corners with four equivalent HfCl6 octahedra and edges with four equivalent HgSe2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. Both Hg–Se bond lengths are 2.57 Å. There are two shorter (3.13 Å) and two longer (3.16 Å) Hg–Cl bond lengths. Se2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Hf4+ and two Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Hf4+ and two Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hf4+ and two equivalent Hg2+ atoms.
DOI: 10.17188/1276265
title: Materials Data on Cs2PuCl6 by Materials Project

description: Cs2PuCl6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with six equivalent CsCl12 cuboctahedra, corners with three equivalent PuCl6 octahedra, faces with eight equivalent CsCl12 cuboctahedra, and faces with three equivalent PuCl6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Cs–Cl bond distances ranging from 3.78–3.91 Å. Pu4+ is bonded to six equivalent Cl1- atoms to form PuCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra and faces with six equivalent CsCl12 cuboctahedra. All Pu–Cl bond lengths are 2.60 Å. Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Pu4+ atom.
DOI: 10.17188/1276266
title: Materials Data on KPSe3 by Materials Project

description: KPSe3 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.40–3.55 Å. P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.16 Å) and one longer (2.38 Å) P–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent K1+ and one P5+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to one K1+ and one P5+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent K1+ and one P5+ atom.
DOI: 10.17188/1276267
title: Materials Data on K2SnCl6 by Materials Project

description: K2SnCl6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.30–3.59 Å. Sn4+ is bonded in an octahedral geometry to six Cl1- atoms. All Sn–Cl bond lengths are 2.47 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three equivalent K1+ and one Sn4+ atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three equivalent K1+ and one Sn4+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Sn4+ atom.
DOI: 10.17188/1276268
title: Materials Data on LiAgC2 by Materials Project

description: LiAgC2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Li1+ is bonded in a distorted hexagonal planar geometry to six equivalent C1- atoms. All Li–C bond lengths are 2.30 Å. Ag1+ is bonded in a linear geometry to two equivalent C1- atoms. Both Ag–C bond lengths are 2.05 Å. C1- is bonded to three equivalent Li1+, one Ag1+, and one C1- atom to form a mixture of distorted face and corner-sharing CLi3AgC trigonal bipyramids. The C–C bond length is 1.25 Å.
DOI: 10.17188/1276269
title: Materials Data on Ti4NiBi2 by Materials Project

description: Ti4NiBi2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ti is bonded in a 6-coordinate geometry to two equivalent Ni and four equivalent Bi atoms. Both Ti–Ni bond lengths are 2.57 Å. There are a spread of Ti–Bi bond distances ranging from 2.93–3.04 Å. Ni is bonded in a 10-coordinate geometry to eight equivalent Ti and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.40 Å. Bi is bonded in a 8-coordinate geometry to eight equivalent Ti atoms.
DOI: 10.17188/1276270
title: Materials Data on RbGeI3 by Materials Project

description: RbGeI3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent I1- atoms to form RbI12 cuboctahedra that share corners with twelve equivalent RbI12 cuboctahedra, faces with six equivalent RbI12 cuboctahedra, and faces with eight equivalent GeI6 octahedra. All Rb–I bond lengths are 4.21 Å. Ge2+ is bonded to six equivalent I1- atoms to form GeI6 octahedra that share corners with six equivalent GeI6 octahedra and faces with eight equivalent RbI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ge–I bond lengths are 2.98 Å. I1- is bonded to four equivalent Rb1+ and two equivalent Ge2+ atoms to form a mixture of distorted edge, face, and corner-sharing IRb4Ge2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1276271
title: Materials Data on K4ZnAs2 (SG:166) 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: 10.17188/1276272
title: Materials Data on RbPSe3 by Materials Project

description: RbPSe3 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.52–4.07 Å. P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.40 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to three equivalent Rb1+ and one P5+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to three equivalent Rb1+ and one P5+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to four equivalent Rb1+ and one P5+ atom.
DOI: 10.17188/1276273
title: Materials Data on PbIBr by Materials Project

description: PbIBr crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pb2+ is bonded in a 8-coordinate geometry to four equivalent I1- and four equivalent Br1- atoms. There are two shorter (3.21 Å) and two longer (3.87 Å) Pb–I bond lengths. There are a spread of Pb–Br bond distances ranging from 2.97–3.66 Å. I1- is bonded in a 2-coordinate geometry to four equivalent Pb2+ atoms. Br1- is bonded in a 3-coordinate geometry to four equivalent Pb2+ atoms.
DOI: 10.17188/1276274
title: Materials Data on Cs2NaYBr6 by Materials Project

description: Cs2NaYBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent NaBr6 octahedra, and faces with four equivalent YBr6 octahedra. All Cs–Br bond lengths are 4.07 Å. Na1+ is bonded to six equivalent Br1- atoms to form NaBr6 octahedra that share corners with six equivalent YBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Br bond lengths are 2.95 Å. Y3+ is bonded to six equivalent Br1- atoms to form YBr6 octahedra that share corners with six equivalent NaBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–Br bond lengths are 2.80 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one Y3+ atom.