cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1664356
title: Materials Data on Ho2Hf2O5 by Materials Project

description: Ho2Hf2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a distorted body-centered cubic geometry to eight equivalent O atoms. All Ho–O bond lengths are 2.82 Å. In the second Ho site, Ho is bonded to twelve O atoms to form HoO12 cuboctahedra that share corners with four equivalent HoO12 cuboctahedra, faces with four equivalent HoO12 cuboctahedra, and faces with eight equivalent HfO5 square pyramids. There are eight shorter (2.71 Å) and four longer (2.90 Å) Ho–O bond lengths. Hf is bonded to five O atoms to form HfO5 square pyramids that share corners with five equivalent HfO5 square pyramids and faces with four equivalent HoO12 cuboctahedra. There are four shorter (2.07 Å) and one longer (2.08 Å) Hf–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to four Ho and two equivalent Hf atoms to form a mixture of distorted edge, face, and corner-sharing OHo4Hf2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the second O site, O is bonded in a linear geometry to four equivalent Ho and two equivalent Hf atoms.
DOI: 10.17188/1664357
title: Materials Data on NaCrN 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: 10.17188/1664358
title: Materials Data on Zr4Ir by Materials Project

description: Zr4Ir is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Zr4Ir clusters. Zr is bonded in a single-bond geometry to one Ir atom. The Zr–Ir bond length is 2.49 Å. Ir is bonded in a tetrahedral geometry to four equivalent Zr atoms.
DOI: 10.17188/1664359
title: Materials Data on As2Pd5 by Materials Project

description: Pd5As2 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are six inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to nine Pd and four As atoms. There are a spread of Pd–Pd bond distances ranging from 2.83–2.91 Å. There are three shorter (2.63 Å) and one longer (2.78 Å) Pd–As bond lengths. In the second Pd site, Pd is bonded in a 3-coordinate geometry to nine Pd and four As atoms. There are a spread of Pd–Pd bond distances ranging from 2.79–3.08 Å. There are a spread of Pd–As bond distances ranging from 2.53–2.91 Å. In the third Pd site, Pd is bonded in a 4-coordinate geometry to nine Pd and four As atoms. There are three shorter (2.91 Å) and three longer (3.14 Å) Pd–Pd bond lengths. There are three shorter (2.65 Å) and one longer (2.79 Å) Pd–As bond lengths. In the fourth Pd site, Pd is bonded in a 12-coordinate geometry to eight Pd and four As atoms. There are a spread of Pd–Pd bond distances ranging from 2.77–2.99 Å. There are a spread of Pd–As bond distances ranging from 2.46–2.69 Å. In the fifth Pd site, Pd is bonded in a 3-coordinate geometry to seven Pd and three As atoms. There are one shorter (2.57 Å) and two longer (2.58 Å) Pd–As bond lengths. In the sixth Pd site, Pd is bonded in a 1-coordinate geometry to seven Pd and five As atoms. There are a spread of Pd–As bond distances ranging from 2.47–3.02 Å. There are three inequivalent As sites. In the first As site, As is bonded in a 10-coordinate geometry to ten Pd atoms. In the second As site, As is bonded in a 10-coordinate geometry to ten Pd atoms. In the third As site, As is bonded in a 10-coordinate geometry to ten Pd atoms.
DOI: 10.17188/1664360
title: Materials Data on Dy2Mo4O15 by Materials Project

description: Dy2Mo4O15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Dy3+ is bonded to seven O2- atoms to form DyO7 pentagonal bipyramids that share corners with seven MoO4 tetrahedra. There are a spread of Dy–O bond distances ranging from 2.27–2.38 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four equivalent DyO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.78–1.82 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form distorted MoO4 tetrahedra that share corners with three equivalent DyO7 pentagonal bipyramids and a cornercorner with one MoO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.77–1.90 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Dy3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Dy3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Dy3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Mo6+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Dy3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Dy3+ and one Mo6+ atom.
DOI: 10.17188/1664361
title: Materials Data on NaMn2O4 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: 10.17188/1664362
title: Materials Data on LiFePO4 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: 10.17188/1664364
title: Materials Data on K2NiH12(C2O7)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: 10.17188/1664365
title: Materials Data on NiP8W by Materials Project

description: WNiP8 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. W6+ is bonded in a body-centered cubic geometry to eight P1- atoms. There are two shorter (2.51 Å) and six longer (2.54 Å) W–P bond lengths. Ni2+ is bonded to six equivalent P1- atoms to form NiP6 octahedra that share corners with six equivalent PP3W tetrahedra. All Ni–P bond lengths are 2.31 Å. There are two inequivalent P1- sites. In the first P1- site, P1- is bonded to one W6+ and three equivalent P1- atoms to form distorted PP3W tetrahedra that share corners with three equivalent NiP6 octahedra and a cornercorner with one PP3W tetrahedra. The corner-sharing octahedral tilt angles are 75°. All P–P bond lengths are 2.25 Å. In the second P1- site, P1- is bonded in a 4-coordinate geometry to one W6+, one Ni2+, and two P1- atoms. The P–P bond length is 2.23 Å.
DOI: 10.17188/1664366
title: Materials Data on Mn4O7F 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: 10.17188/1664367
title: Materials Data on SrMg2 by Materials Project

description: Mg2Sr crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr is bonded to two equivalent Sr and ten equivalent Mg atoms to form a mixture of distorted edge, face, and corner-sharing SrSr2Mg10 cuboctahedra. Both Sr–Sr bond lengths are 3.58 Å. There are a spread of Sr–Mg bond distances ranging from 3.45–3.71 Å. Mg is bonded in a 12-coordinate geometry to five equivalent Sr atoms.
DOI: 10.17188/1664370
title: Materials Data on Na3H2OsO6 by Materials Project

description: Na3OsH2O6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.59 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.79 Å. Os7+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Os–O bond distances ranging from 1.80–2.18 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Os7+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+ and one Os7+ atom. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to three Na1+ and one Os7+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Os7+, and one H1+ atom.
DOI: 10.17188/1664371
title: Materials Data on Sr3PrMn4O12 by Materials Project

description: Sr3PrMn4O12 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.57–3.06 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.59–2.95 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.60–2.97 Å. Pr3+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.48–2.65 Å. Mn+3.75+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–20°. There are a spread of Mn–O bond distances ranging from 1.95–1.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Pr3+, and two equivalent Mn+3.75+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Mn+3.75+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Pr3+, and two equivalent Mn+3.75+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Pr3+, and two equivalent Mn+3.75+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two equivalent Mn+3.75+ atoms.
DOI: 10.17188/1664372
title: Materials Data on Fe5O7F3 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: 10.17188/1664373
title: Materials Data on CrCd3Te4 by Materials Project

description: CrCd3Te4 is Lavarevi\'{c}ite structured and crystallizes in the cubic P-43m space group. The structure is three-dimensional. Cr2+ is bonded to four equivalent Te2- atoms to form CrTe4 tetrahedra that share corners with twelve equivalent CdTe4 tetrahedra. All Cr–Te bond lengths are 2.72 Å. Cd2+ is bonded to four equivalent Te2- atoms to form CdTe4 tetrahedra that share corners with four equivalent CrTe4 tetrahedra and corners with eight equivalent CdTe4 tetrahedra. All Cd–Te bond lengths are 2.87 Å. Te2- is bonded to one Cr2+ and three equivalent Cd2+ atoms to form corner-sharing TeCrCd3 tetrahedra.
DOI: 10.17188/1664765
title: Materials Data on Cs8Ga11 by Materials Project

description: Cs8Ga11 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 12-coordinate geometry to two equivalent Cs and seven Ga atoms. There are one shorter (4.41 Å) and one longer (4.45 Å) Cs–Cs bond lengths. There are a spread of Cs–Ga bond distances ranging from 3.75–4.29 Å. In the second Cs site, Cs is bonded in a 3-coordinate geometry to six equivalent Cs and nine Ga atoms. There are a spread of Cs–Ga bond distances ranging from 3.98–4.32 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to four Cs and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.68–2.96 Å. In the second Ga site, Ga is bonded to six equivalent Cs and six Ga atoms to form a mixture of distorted edge and face-sharing GaCs6Ga6 cuboctahedra. All Ga–Ga bond lengths are 2.72 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Cs and four Ga atoms. The Ga–Ga bond length is 2.79 Å.
DOI: 10.17188/1664766
title: Materials Data on Pd(NO4)2 by Materials Project

description: Pd(NO4)2 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of four Pd(NO4)2 clusters. Pd is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.76 Å) and two longer (2.13 Å) Pd–O bond length. N is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.24 Å) and one longer (1.33 Å) N–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one N atom. In the second O site, O is bonded in a single-bond geometry to one Pd atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Pd and one N atom. In the fourth O site, O is bonded in a single-bond geometry to one N atom.
DOI: 10.17188/1664767
title: Materials Data on LiMo(PO3)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: 10.17188/1664768
title: Materials Data on VBiO4 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: 10.17188/1664771
title: Materials Data on K2NaBiF6 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: 10.17188/1664772
title: Materials Data on Mg3SbN by Materials Project

description: SbNMg3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg2+ is bonded in a linear geometry to four equivalent Sb3- and two equivalent N3- atoms. All Mg–Sb bond lengths are 3.10 Å. Both Mg–N bond lengths are 2.19 Å. Sb3- is bonded to twelve equivalent Mg2+ atoms to form SbMg12 cuboctahedra that share corners with twelve equivalent SbMg12 cuboctahedra, faces with six equivalent SbMg12 cuboctahedra, and faces with eight equivalent NMg6 octahedra. N3- is bonded to six equivalent Mg2+ atoms to form NMg6 octahedra that share corners with six equivalent NMg6 octahedra and faces with eight equivalent SbMg12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1664773
title: Materials Data on Li4AlCr3O8 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: 10.17188/1664774
title: Materials Data on MgCrBiO5 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: 10.17188/1664775
title: Materials Data on LiSc2Hg by Materials Project

description: LiSc2Hg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiSc2Hg ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Sc atoms. Both Li–Sc bond lengths are 3.06 Å. Sc is bonded in a linear geometry to one Li and one Hg atom. The Sc–Hg bond length is 2.88 Å. Hg is bonded in a linear geometry to two equivalent Sc atoms.
DOI: 10.17188/1664776
title: Materials Data on ZnS 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: 10.17188/1664777
title: Materials Data on VSi7N10 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: 10.17188/1664778
title: Materials Data on NaCa2Rh by Materials Project

description: NaCa2Rh crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NaCa2Rh ribbons oriented in the (1, 0, 0) direction. Na is bonded in a linear geometry to two equivalent Ca atoms. Both Na–Ca bond lengths are 3.65 Å. Ca is bonded in a distorted single-bond geometry to one Na and one Rh atom. The Ca–Rh bond length is 2.37 Å. Rh is bonded in a linear geometry to two equivalent Ca atoms.
DOI: 10.17188/1664780
title: Materials Data on Eu3Y by Materials Project

description: Eu3Y is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Eu is bonded to eight equivalent Eu and four equivalent Y atoms to form EuEu8Y4 cuboctahedra that share corners with four equivalent YEu12 cuboctahedra, corners with fourteen equivalent EuEu8Y4 cuboctahedra, edges with six equivalent YEu12 cuboctahedra, edges with twelve equivalent EuEu8Y4 cuboctahedra, faces with four equivalent YEu12 cuboctahedra, and faces with sixteen equivalent EuEu8Y4 cuboctahedra. There are a spread of Eu–Eu bond distances ranging from 3.80–3.93 Å. There are two shorter (3.82 Å) and two longer (3.87 Å) Eu–Y bond lengths. Y is bonded to twelve equivalent Eu atoms to form YEu12 cuboctahedra that share corners with six equivalent YEu12 cuboctahedra, corners with twelve equivalent EuEu8Y4 cuboctahedra, edges with eighteen equivalent EuEu8Y4 cuboctahedra, faces with eight equivalent YEu12 cuboctahedra, and faces with twelve equivalent EuEu8Y4 cuboctahedra.
DOI: 10.17188/1664781
title: Materials Data on Th2FeSe5 by Materials Project

description: Th2FeSe5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Th–Se bond distances ranging from 2.90–3.26 Å. Fe2+ is bonded to six Se2- atoms to form corner-sharing FeSe6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Fe–Se bond distances ranging from 2.64–2.71 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four equivalent Th4+ atoms to form distorted edge-sharing SeTh4 trigonal pyramids. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Th4+ and one Fe2+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Th4+ and two equivalent Fe2+ atoms.
DOI: 10.17188/1664783
title: Materials Data on Sr(MgBi)2 by Materials Project

description: Bi2Mg2Sr crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Sr is bonded to six equivalent Bi atoms to form SrBi6 octahedra that share corners with twelve equivalent MgBi4 tetrahedra, edges with six equivalent SrBi6 octahedra, and edges with six equivalent MgBi4 tetrahedra. All Sr–Bi bond lengths are 3.47 Å. Mg is bonded to four equivalent Bi atoms to form MgBi4 tetrahedra that share corners with six equivalent SrBi6 octahedra, corners with six equivalent MgBi4 tetrahedra, edges with three equivalent SrBi6 octahedra, and edges with three equivalent MgBi4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–54°. There are three shorter (2.98 Å) and one longer (2.99 Å) Mg–Bi bond lengths. Bi is bonded to three equivalent Sr and four equivalent Mg atoms to form a mixture of distorted edge and corner-sharing BiSr3Mg4 pentagonal bipyramids.
DOI: 10.17188/1664784
title: Materials Data on MgBPO6 by Materials Project

description: MgBPO6 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with two equivalent BO4 tetrahedra, corners with four equivalent PO4 tetrahedra, and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.16 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent BO4 tetrahedra, corners with four equivalent PO4 tetrahedra, and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.20 Å. B is bonded to four O atoms to form BO4 tetrahedra that share corners with two MgO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–48°. There are a spread of B–O bond distances ranging from 1.42–1.48 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MgO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Mg and one P atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one B atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one B and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Mg and one B atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one B and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Mg and one P atom.