cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1722200
title: Materials Data on MgInO3 by Materials Project

description: MgInO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to six equivalent O atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra and faces with eight equivalent InO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 1.94 Å. In is bonded to twelve equivalent O atoms to form InO12 cuboctahedra that share corners with twelve equivalent InO12 cuboctahedra, faces with six equivalent InO12 cuboctahedra, and faces with eight equivalent MgO6 octahedra. All In–O bond lengths are 2.75 Å. O is bonded in a linear geometry to two equivalent Mg and four equivalent In atoms.
DOI: 10.17188/1722203
title: Materials Data on Pr4AsBrO8 by Materials Project

description: Pr4AsO8Br crystallizes in the tetragonal P4_2/m space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six O2- and one Br1- atom. There are a spread of Pr–O bond distances ranging from 2.34–2.63 Å. The Pr–Br bond length is 3.47 Å. In the second Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six O2- and one Br1- atom. There are a spread of Pr–O bond distances ranging from 2.35–2.59 Å. The Pr–Br bond length is 3.43 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.71 Å) and two longer (1.74 Å) As–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pr3+ atoms to form a mixture of distorted corner and edge-sharing OPr4 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pr3+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pr3+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Pr3+ and one As5+ atom. In the fifth O2- site, O2- is bonded to four equivalent Pr3+ atoms to form a mixture of distorted corner and edge-sharing OPr4 tetrahedra. In the sixth O2- site, O2- is bonded to four equivalent Pr3+ atoms to form a mixture of distorted corner and edge-sharing OPr4 tetrahedra. In the seventh O2- site, O2- is bonded to four Pr3+ atoms to form a mixture of distorted corner and edge-sharing OPr4 tetrahedra. Br1- is bonded in a 4-coordinate geometry to four Pr3+ atoms.
DOI: 10.17188/1722204
title: Materials Data on Fe2CuS3 by Materials Project

description: CuFe2S3 is Chalcopyrite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with three equivalent CuS4 tetrahedra and corners with nine FeS4 tetrahedra. There are one shorter (2.21 Å) and three longer (2.28 Å) Fe–S bond lengths. In the second Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with three equivalent CuS4 tetrahedra and corners with nine FeS4 tetrahedra. All Fe–S bond lengths are 2.26 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six FeS4 tetrahedra and corners with six equivalent CuS4 tetrahedra. There are three shorter (2.26 Å) and one longer (2.30 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to one Fe+2.50+ and three equivalent Cu1+ atoms to form corner-sharing SFeCu3 tetrahedra. In the second S2- site, S2- is bonded to four Fe+2.50+ atoms to form corner-sharing SFe4 tetrahedra. In the third S2- site, S2- is bonded to three equivalent Fe+2.50+ and one Cu1+ atom to form corner-sharing SFe3Cu tetrahedra.
DOI: 10.17188/1722205
title: Materials Data on La2Si2PbSe8 by Materials Project

description: La2PbSi2Se8 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 2.98–3.32 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 2.98–3.34 Å. Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.95–3.67 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are three shorter (2.29 Å) and one longer (2.31 Å) Si–Se bond lengths. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are three shorter (2.29 Å) and one longer (2.30 Å) Si–Se bond lengths. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two La3+, one Pb2+, and one Si4+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to two La3+, one Pb2+, and one Si4+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to two La3+, one Pb2+, and one Si4+ atom. In the fourth Se2- site, Se2- is bonded in a distorted single-bond geometry to one La3+, two equivalent Pb2+, and one Si4+ atom. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to three La3+ and one Si4+ atom. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to two La3+, one Pb2+, and one Si4+ atom. In the seventh Se2- site, Se2- is bonded in a distorted T-shaped geometry to two equivalent La3+, one Pb2+, and one Si4+ atom. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent La3+, one Pb2+, and one Si4+ atom.
DOI: 10.17188/1722206
title: Materials Data on Li3Mn2SnO6 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: 10.17188/1722207
title: Materials Data on YSb(WO4)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: 10.17188/1722208
title: Materials Data on CsGaNiF6 by Materials Project

description: CsNiGaF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded to six F1- atoms to form CsF6 octahedra that share corners with six equivalent NiF6 octahedra and corners with six equivalent GaF6 octahedra. The corner-sharing octahedra tilt angles range from 67–70°. There are a spread of Cs–F bond distances ranging from 3.10–3.28 Å. Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent NiF6 octahedra, corners with four equivalent GaF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 42–70°. There are two shorter (1.99 Å) and four longer (2.05 Å) Ni–F bond lengths. Ga3+ is bonded to six F1- atoms to form GaF6 octahedra that share corners with two equivalent GaF6 octahedra, corners with four equivalent NiF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 40–70°. There is four shorter (1.90 Å) and two longer (1.96 Å) Ga–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Ga3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Cs1+ and two equivalent Ni2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Ni2+, and one Ga3+ atom.
DOI: 10.17188/1722209
title: Materials Data on Li6CrNiP2(CO7)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: 10.17188/1722210
title: Materials Data on Pb7(ClO4)2 by Materials Project

description: Pb7(O4Cl)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are seven inequivalent Pb+2.57+ sites. In the first Pb+2.57+ site, Pb+2.57+ is bonded in a distorted trigonal bipyramidal geometry to four O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.13–2.22 Å. The Pb–Cl bond length is 2.53 Å. In the second Pb+2.57+ site, Pb+2.57+ is bonded in a 7-coordinate geometry to five O2- and two Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.38–2.98 Å. There are one shorter (3.20 Å) and one longer (3.32 Å) Pb–Cl bond lengths. In the third Pb+2.57+ site, Pb+2.57+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.19–2.35 Å. In the fourth Pb+2.57+ site, Pb+2.57+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.20–2.47 Å. In the fifth Pb+2.57+ site, Pb+2.57+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.26–2.71 Å. The Pb–Cl bond length is 2.90 Å. In the sixth Pb+2.57+ site, Pb+2.57+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.33–2.66 Å. The Pb–Cl bond length is 3.01 Å. In the seventh Pb+2.57+ site, Pb+2.57+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.09–2.13 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Pb+2.57+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+2.57+ atoms. In the third O2- site, O2- is bonded to four Pb+2.57+ atoms to form a mixture of distorted corner and edge-sharing OPb4 tetrahedra. In the fourth O2- site, O2- is bonded to four Pb+2.57+ atoms to form distorted edge-sharing OPb4 tetrahedra. In the fifth O2- site, O2- is bonded to four Pb+2.57+ atoms to form a mixture of distorted corner and edge-sharing OPb4 tetrahedra. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Pb+2.57+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to two Pb+2.57+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+2.57+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Pb+2.57+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Pb+2.57+ atoms.
DOI: 10.17188/1722211
title: Materials Data on Mg2TlHg by Materials Project

description: Mg2HgTl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Mg2HgTl ribbons oriented in the (0, 1, 0) direction. Mg is bonded in a linear geometry to one Hg and one Tl atom. The Mg–Hg bond length is 3.14 Å. The Mg–Tl bond length is 3.28 Å. Hg is bonded in a linear geometry to two equivalent Mg atoms. Tl is bonded in a linear geometry to two equivalent Mg atoms.
DOI: 10.17188/1722212
title: Materials Data on ZnNiP2O7 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: 10.17188/1722213
title: Materials Data on Al2FeO4 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: 10.17188/1722214
title: Materials Data on U4CuTe12 by Materials Project

description: U4CuTe12 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent U+5.50+ sites. In the first U+5.50+ site, U+5.50+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of U–Te bond distances ranging from 3.12–3.23 Å. In the second U+5.50+ site, U+5.50+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of U–Te bond distances ranging from 3.11–3.26 Å. In the third U+5.50+ site, U+5.50+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of U–Te bond distances ranging from 3.11–3.22 Å. Cu2+ is bonded in a tetrahedral geometry to four Te2- atoms. There are a spread of Cu–Te bond distances ranging from 2.59–2.67 Å. There are nine inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent U+5.50+, one Cu2+, and one Te2- atom. The Te–Te bond length is 3.08 Å. In the second Te2- site, Te2- is bonded in a 2-coordinate geometry to two equivalent U+5.50+ and one Te2- atom. The Te–Te bond length is 2.94 Å. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to two U+5.50+ and one Cu2+ atom. In the fourth Te2- site, Te2- is bonded in a 2-coordinate geometry to two equivalent U+5.50+ and two Te2- atoms. In the fifth Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent U+5.50+ and one Cu2+ atom. In the sixth Te2- site, Te2- is bonded in a 2-coordinate geometry to two U+5.50+ atoms. In the seventh Te2- site, Te2- is bonded to four U+5.50+ atoms to form a mixture of distorted edge and corner-sharing TeU4 trigonal pyramids. In the eighth Te2- site, Te2- is bonded to four U+5.50+ atoms to form a mixture of distorted edge and corner-sharing TeU4 trigonal pyramids. In the ninth Te2- site, Te2- is bonded to four U+5.50+ atoms to form a mixture of distorted edge and corner-sharing TeU4 trigonal pyramids.
DOI: 10.17188/1722217
title: Materials Data on Ni(SO4)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: 10.17188/1722218
title: Materials Data on AsNO4 by Materials Project

description: AsNO4 crystallizes in the tetragonal I-42d space group. The structure is one-dimensional and consists of four AsNO4 ribbons oriented in the (0, 0, 1) direction. As5+ is bonded to four equivalent O2- atoms to form distorted AsO4 tetrahedra that share edges with two equivalent NO4 tetrahedra. All As–O bond lengths are 1.75 Å. N3+ is bonded to four equivalent O2- atoms to form distorted NO4 tetrahedra that share edges with two equivalent AsO4 tetrahedra. All N–O bond lengths are 1.78 Å. O2- is bonded in a distorted L-shaped geometry to one As5+ and one N3+ atom.
DOI: 10.17188/1722219
title: Materials Data on EuInPt4 by Materials Project

description: EuPt4In is Cubic Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Eu3+ is bonded in a 12-coordinate geometry to twelve equivalent Pt1- atoms. All Eu–Pt bond lengths are 3.19 Å. Pt1- is bonded to three equivalent Eu3+, six equivalent Pt1-, and three equivalent In1+ atoms to form a mixture of edge, face, and corner-sharing PtEu3In3Pt6 cuboctahedra. There are three shorter (2.71 Å) and three longer (2.73 Å) Pt–Pt bond lengths. All Pt–In bond lengths are 3.19 Å. In1+ is bonded in a 12-coordinate geometry to twelve equivalent Pt1- atoms.
DOI: 10.17188/1722220
title: Materials Data on AsRhO4 by Materials Project

description: RhAsO4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Rh3+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with eight equivalent AsO6 octahedra and edges with two equivalent RhO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are four shorter (2.02 Å) and two longer (2.05 Å) Rh–O bond lengths. As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with eight equivalent RhO6 octahedra and edges with two equivalent AsO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There is two shorter (1.85 Å) and four longer (1.94 Å) As–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Rh3+ and two equivalent As5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Rh3+ and one As5+ atom.
DOI: 10.17188/1722221
title: Materials Data on SrGeO4 by Materials Project

description: SrGeO4 is Zircon structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to eight equivalent O atoms. There are four shorter (2.58 Å) and four longer (2.67 Å) Sr–O bond lengths. Ge is bonded in a tetrahedral geometry to four equivalent O atoms. All Ge–O bond lengths are 1.78 Å. O is bonded in a 3-coordinate geometry to two equivalent Sr and one Ge atom.
DOI: 10.17188/1722222
title: Materials Data on Pr3MnGaS7 by Materials Project

description: Pr3MnGaS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Pr3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.85–3.47 Å. Mn2+ is bonded to six equivalent S2- atoms to form face-sharing MnS6 octahedra. There are three shorter (2.56 Å) and three longer (2.63 Å) Mn–S bond lengths. Ga3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.25 Å) and three longer (2.30 Å) Ga–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Pr3+ and two equivalent Mn2+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Pr3+ and one Ga3+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Pr3+ and one Ga3+ atom.
DOI: 10.17188/1722223
title: Materials Data on LiSm(SO4)2 by Materials Project

description: LiSm(SO4)2 crystallizes in the tetragonal P-4n2 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Li–O bond lengths are 1.89 Å. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.44 Å) and four longer (2.50 Å) Sm–O bond lengths. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.51 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Sm3+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Sm3+ and one S6+ atom.
DOI: 10.17188/1722224
title: Materials Data on Y3Zn11 by Materials Project

description: Y3Zn11 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to twelve Zn atoms to form distorted YZn12 cuboctahedra that share edges with two equivalent ZnY4Zn8 cuboctahedra and faces with two equivalent YZn12 cuboctahedra. There are four shorter (3.06 Å) and eight longer (3.26 Å) Y–Zn bond lengths. In the second Y site, Y is bonded in a 12-coordinate geometry to sixteen Zn atoms. There are a spread of Y–Zn bond distances ranging from 3.07–3.47 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Y and eight Zn atoms to form distorted ZnY4Zn8 cuboctahedra that share edges with two equivalent YZn12 cuboctahedra and faces with two equivalent ZnY4Zn8 cuboctahedra. There are four shorter (2.64 Å) and four longer (2.74 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Y and eight Zn atoms. There are two shorter (2.58 Å) and four longer (2.87 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded in a 10-coordinate geometry to five Y and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.48–2.72 Å. In the fourth Zn site, Zn is bonded in a 10-coordinate geometry to four Y and six Zn atoms.
DOI: 10.17188/1722225
title: Materials Data on Ta4NiP by Materials Project

description: Ta4NiP is Khatyrkite-derived structured and crystallizes in the tetragonal P4/mcc space group. The structure is three-dimensional. Ta is bonded in a 4-coordinate geometry to two equivalent Ni and two equivalent P atoms. Both Ta–Ni bond lengths are 2.62 Å. Both Ta–P bond lengths are 2.62 Å. Ni is bonded in a 10-coordinate geometry to eight equivalent Ta and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.49 Å. P is bonded in a 10-coordinate geometry to eight equivalent Ta and two equivalent P atoms. Both P–P bond lengths are 2.49 Å.
DOI: 10.17188/1722226
title: Materials Data on Li3V2CoO6 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: 10.17188/1722227
title: Materials Data on YbGd(PO4)2 by Materials Project

description: YbGd(PO4)2 is Zircon-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.35 Å) and four longer (2.44 Å) Yb–O bond lengths. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.35 Å) and four longer (2.44 Å) Gd–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All P–O bond lengths are 1.55 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All P–O bond lengths are 1.55 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Yb3+, one Gd3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Yb3+, one Gd3+, and one P5+ atom.