cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1718291
title: Materials Data on IrPd3 by Materials Project

description: Pd3Ir is Copper-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ir is bonded to twelve Pd atoms to form IrPd12 cuboctahedra that share corners with four equivalent IrPd12 cuboctahedra, corners with eight equivalent PdIr4Pd8 cuboctahedra, edges with eight equivalent IrPd12 cuboctahedra, edges with sixteen equivalent PdIr4Pd8 cuboctahedra, faces with four equivalent IrPd12 cuboctahedra, and faces with fourteen PdIr4Pd8 cuboctahedra. There are eight shorter (2.77 Å) and four longer (2.79 Å) Ir–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Ir and eight Pd atoms to form PdIr4Pd8 cuboctahedra that share corners with twelve equivalent PdIr4Pd8 cuboctahedra, edges with eight equivalent IrPd12 cuboctahedra, edges with sixteen PdIr4Pd8 cuboctahedra, faces with four equivalent IrPd12 cuboctahedra, and faces with fourteen PdIr4Pd8 cuboctahedra. There are four shorter (2.77 Å) and four longer (2.79 Å) Pd–Pd bond lengths. In the second Pd site, Pd is bonded to four equivalent Ir and eight equivalent Pd atoms to form PdIr4Pd8 cuboctahedra that share corners with four equivalent PdIr4Pd8 cuboctahedra, corners with eight equivalent IrPd12 cuboctahedra, edges with twenty-four PdIr4Pd8 cuboctahedra, faces with six equivalent IrPd12 cuboctahedra, and faces with twelve PdIr4Pd8 cuboctahedra.
DOI: 10.17188/1718292
title: Materials Data on FeOF 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: 10.17188/1718293
title: Materials Data on Mg2Cd by Materials Project

description: Mg2Cd is Molybdenite structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to nine equivalent Mg and three equivalent Cd atoms to form distorted MgMg9Cd3 cuboctahedra that share corners with six equivalent CdMg6Cd6 cuboctahedra, corners with twelve equivalent MgMg9Cd3 cuboctahedra, edges with six equivalent CdMg6Cd6 cuboctahedra, edges with twelve equivalent MgMg9Cd3 cuboctahedra, faces with seven equivalent CdMg6Cd6 cuboctahedra, and faces with thirteen equivalent MgMg9Cd3 cuboctahedra. There are six shorter (3.17 Å) and three longer (3.20 Å) Mg–Mg bond lengths. All Mg–Cd bond lengths are 3.15 Å. Cd is bonded to six equivalent Mg and six equivalent Cd atoms to form distorted CdMg6Cd6 cuboctahedra that share corners with six equivalent CdMg6Cd6 cuboctahedra, corners with twelve equivalent MgMg9Cd3 cuboctahedra, edges with six equivalent CdMg6Cd6 cuboctahedra, edges with twelve equivalent MgMg9Cd3 cuboctahedra, faces with six equivalent CdMg6Cd6 cuboctahedra, and faces with fourteen equivalent MgMg9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.17 Å.
DOI: 10.17188/1718294
title: Materials Data on CsTlF4 by Materials Project

description: CsTlF4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Cs–F bond distances ranging from 2.96–3.36 Å. Tl3+ is bonded to six F1- atoms to form corner-sharing TlF6 octahedra. The corner-sharing octahedra tilt angles range from 32–42°. There are a spread of Tl–F bond distances ranging from 2.09–2.29 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Tl3+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Tl3+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two equivalent Tl3+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Cs1+ and one Tl3+ atom.
DOI: 10.17188/1718295
title: Materials Data on LiCr(WO4)2 by Materials Project

description: LiCr(WO4)2 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with eight equivalent WO6 octahedra and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Li–O bond distances ranging from 2.14–2.26 Å. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent CrO6 octahedra, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of W–O bond distances ranging from 1.84–2.18 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with eight equivalent WO6 octahedra and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Cr–O bond distances ranging from 2.00–2.04 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent W6+ and one Cr3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one W6+, and one Cr3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one W6+, and one Cr3+ atom.
DOI: 10.17188/1718296
title: Materials Data on LiFePO4 by Materials Project

description: LiFePO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent FeO4 tetrahedra, corners with six equivalent PO4 tetrahedra, and edges with two equivalent LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.01–2.46 Å. Fe2+ is bonded to four O2- atoms to form distorted FeO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 71–78°. There are a spread of Fe–O bond distances ranging from 2.06–2.11 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with four equivalent FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–56°. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Fe2+, and one P5+ atom to form a mixture of distorted edge and corner-sharing OLi2FeP tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe2+, and one P5+ atom. In the third O2- site, O2- is bonded to two equivalent Li1+, one Fe2+, and one P5+ atom to form a mixture of distorted edge and corner-sharing OLi2FeP tetrahedra.
DOI: 10.17188/1718297
title: Materials Data on Ti5(FeSb)4 by Materials Project

description: Ti5(FeSb)4 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Ti sites. In the first Ti site, Ti is bonded in a body-centered cubic geometry to four Fe and four Sb atoms. There are one shorter (2.71 Å) and three longer (2.74 Å) Ti–Fe bond lengths. There are three shorter (2.81 Å) and one longer (2.85 Å) Ti–Sb bond lengths. In the second Ti site, Ti is bonded in a body-centered cubic geometry to four Fe and four Sb atoms. There are one shorter (2.64 Å) and three longer (2.78 Å) Ti–Fe bond lengths. There are one shorter (2.63 Å) and three longer (2.70 Å) Ti–Sb bond lengths. In the third Ti site, Ti is bonded in a body-centered cubic geometry to four Fe and four Sb atoms. There are one shorter (2.64 Å) and three longer (2.69 Å) Ti–Fe bond lengths. There are three shorter (2.67 Å) and one longer (2.74 Å) Ti–Sb bond lengths. In the fourth Ti site, Ti is bonded in a body-centered cubic geometry to four Fe and four Sb atoms. There are three shorter (2.72 Å) and one longer (2.79 Å) Ti–Fe bond lengths. There are three shorter (2.70 Å) and one longer (2.71 Å) Ti–Sb bond lengths. In the fifth Ti site, Ti is bonded in a body-centered cubic geometry to four Fe and four Sb atoms. There are one shorter (2.61 Å) and three longer (2.69 Å) Ti–Fe bond lengths. There are one shorter (2.78 Å) and three longer (2.84 Å) Ti–Sb bond lengths. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 7-coordinate geometry to seven Ti atoms. In the second Fe site, Fe is bonded in a 11-coordinate geometry to five Ti and six Sb atoms. There are three shorter (2.96 Å) and three longer (3.26 Å) Fe–Sb bond lengths. In the third Fe site, Fe is bonded in a 4-coordinate geometry to four Ti and six Sb atoms. There are three shorter (3.06 Å) and three longer (3.18 Å) Fe–Sb bond lengths. In the fourth Fe site, Fe is bonded in a 4-coordinate geometry to four Ti and six Sb atoms. There are three shorter (3.04 Å) and three longer (3.15 Å) Fe–Sb bond lengths. There are four inequivalent Sb sites. In the first Sb site, Sb is bonded in a 5-coordinate geometry to five Ti and three equivalent Fe atoms. In the second Sb site, Sb is bonded to four Ti and six Fe atoms to form a mixture of distorted face and corner-sharing SbTi4Fe6 tetrahedra. In the third Sb site, Sb is bonded in a 10-coordinate geometry to seven Ti and three equivalent Fe atoms. In the fourth Sb site, Sb is bonded to four Ti and six Fe atoms to form a mixture of distorted face and corner-sharing SbTi4Fe6 tetrahedra.
DOI: 10.17188/1718299
title: Materials Data on B6H7O6 by Materials Project

description: B3H4O3(HBO1)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve borinic acid molecules and four B3H4O3 clusters. In each B3H4O3 cluster, there are three inequivalent B sites. In the first B site, B is bonded in a single-bond geometry to one O atom. The B–O bond length is 1.46 Å. In the second B site, B is bonded in a single-bond geometry to one O atom. The B–O bond length is 1.45 Å. In the third B site, B is bonded in a single-bond geometry to one O atom. The B–O bond length is 1.45 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.08 Å) and one longer (1.38 Å) H–O bond length. In the fourth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.05 Å) and one longer (1.45 Å) H–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to one B and two H atoms. In the second O site, O is bonded in a trigonal planar geometry to one B and two H atoms. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to one B and two H atoms.
DOI: 10.17188/1718300
title: Materials Data on YTmCd2 by Materials Project

description: TmYCd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Tm–Cd bond lengths are 3.23 Å. Y is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Y–Cd bond lengths are 3.23 Å. Cd is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent Y atoms.
DOI: 10.17188/1718301
title: Materials Data on Fe10CuN8 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: 10.17188/1718302
title: Materials Data on Nb3Ag2TeS6 by Materials Project

description: Nb3Ag2TeS6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are two shorter (2.48 Å) and four longer (2.49 Å) Nb–S bond lengths. In the second Nb4+ site, Nb4+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are two shorter (2.48 Å) and four longer (2.49 Å) Nb–S bond lengths. Ag1+ is bonded in a distorted linear geometry to two equivalent S2- atoms. Both Ag–S bond lengths are 2.56 Å. Te2- is bonded in a distorted linear geometry to two equivalent S2- atoms. Both Te–S bond lengths are 2.63 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Nb4+ and one Ag1+ atom. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Nb4+ and one Te2- atom.
DOI: 10.17188/1718303
title: Materials Data on Na2MnAuF6 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: 10.17188/1718304
title: Materials Data on Re3Rh by Materials Project

description: Re3Rh crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Re sites. In the first Re site, Re is bonded to twelve Re atoms to form ReRe12 cuboctahedra that share corners with six equivalent ReRe12 cuboctahedra, corners with twelve equivalent RhRe6Rh6 cuboctahedra, edges with eighteen ReRe12 cuboctahedra, faces with two equivalent RhRe6Rh6 cuboctahedra, and faces with eighteen ReRe12 cuboctahedra. There are six shorter (2.74 Å) and six longer (2.78 Å) Re–Re bond lengths. In the second Re site, Re is bonded to nine Re and three equivalent Rh atoms to form distorted ReRe9Rh3 cuboctahedra that share corners with eighteen equivalent ReRe9Rh3 cuboctahedra, edges with six equivalent RhRe6Rh6 cuboctahedra, edges with twelve ReRe12 cuboctahedra, faces with six equivalent RhRe6Rh6 cuboctahedra, and faces with fourteen ReRe12 cuboctahedra. All Re–Re bond lengths are 2.78 Å. All Re–Rh bond lengths are 2.73 Å. Rh is bonded to six equivalent Re and six equivalent Rh atoms to form distorted RhRe6Rh6 cuboctahedra that share corners with six equivalent RhRe6Rh6 cuboctahedra, corners with twelve equivalent ReRe12 cuboctahedra, edges with six equivalent RhRe6Rh6 cuboctahedra, edges with twelve equivalent ReRe9Rh3 cuboctahedra, faces with six equivalent RhRe6Rh6 cuboctahedra, and faces with fourteen ReRe12 cuboctahedra. All Rh–Rh bond lengths are 2.78 Å.
DOI: 10.17188/1718306
title: Materials Data on Pm3Gd by Materials Project

description: GdPm3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Gd is bonded to twelve Pm atoms to form GdPm12 cuboctahedra that share corners with four equivalent GdPm12 cuboctahedra, corners with eight equivalent PmPm8Gd4 cuboctahedra, edges with eight equivalent GdPm12 cuboctahedra, edges with sixteen equivalent PmPm8Gd4 cuboctahedra, faces with four equivalent GdPm12 cuboctahedra, and faces with fourteen PmPm8Gd4 cuboctahedra. There are four shorter (3.64 Å) and eight longer (3.65 Å) Gd–Pm bond lengths. There are two inequivalent Pm sites. In the first Pm site, Pm is bonded to four equivalent Gd and eight Pm atoms to form PmPm8Gd4 cuboctahedra that share corners with twelve equivalent PmPm8Gd4 cuboctahedra, edges with eight equivalent GdPm12 cuboctahedra, edges with sixteen PmPm8Gd4 cuboctahedra, faces with four equivalent GdPm12 cuboctahedra, and faces with fourteen PmPm8Gd4 cuboctahedra. There are four shorter (3.64 Å) and four longer (3.65 Å) Pm–Pm bond lengths. In the second Pm site, Pm is bonded to four equivalent Gd and eight equivalent Pm atoms to form PmPm8Gd4 cuboctahedra that share corners with four equivalent PmPm8Gd4 cuboctahedra, corners with eight equivalent GdPm12 cuboctahedra, edges with twenty-four PmPm8Gd4 cuboctahedra, faces with six equivalent GdPm12 cuboctahedra, and faces with twelve PmPm8Gd4 cuboctahedra.
DOI: 10.17188/1718307
title: Materials Data on Lu4FeGe8 by Materials Project

description: Lu4FeGe8 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Lu sites. In the first Lu site, Lu is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Lu–Ge bond distances ranging from 2.90–3.19 Å. In the second Lu site, Lu is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Lu–Ge bond distances ranging from 2.93–3.14 Å. In the third Lu site, Lu is bonded in a 4-coordinate geometry to four equivalent Fe and ten Ge atoms. All Lu–Fe bond lengths are 3.15 Å. There are a spread of Lu–Ge bond distances ranging from 2.99–3.30 Å. In the fourth Lu site, Lu is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Lu–Ge bond distances ranging from 2.95–3.26 Å. Fe is bonded in a 5-coordinate geometry to four equivalent Lu and five Ge atoms. There are three shorter (2.29 Å) and two longer (2.34 Å) Fe–Ge bond lengths. There are eight inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six Lu, one Fe, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.58 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to six Lu and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.63 Å. In the third Ge site, Ge is bonded in a 4-coordinate geometry to six Lu and two equivalent Ge atoms. In the fourth Ge site, Ge is bonded in a 4-coordinate geometry to six Lu and two equivalent Ge atoms. In the fifth Ge site, Ge is bonded in a 2-coordinate geometry to four Lu, two equivalent Fe, and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.84 Å. In the sixth Ge site, Ge is bonded in a 8-coordinate geometry to four Lu and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.84 Å. In the seventh Ge site, Ge is bonded in a 4-coordinate geometry to four Lu, two equivalent Fe, and four equivalent Ge atoms. In the eighth Ge site, Ge is bonded in a 8-coordinate geometry to four Lu and four equivalent Ge atoms.
DOI: 10.17188/1718308
title: Materials Data on SbAu3 by Materials Project

description: Au3Sb is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Au1- sites. In the first Au1- site, Au1- is bonded to eight Au1- and four equivalent Sb3+ atoms to form distorted AuSb4Au8 cuboctahedra that share corners with twelve equivalent AuSb4Au8 cuboctahedra, edges with eight equivalent SbAu12 cuboctahedra, edges with sixteen AuSb4Au8 cuboctahedra, faces with four equivalent SbAu12 cuboctahedra, and faces with fourteen AuSb4Au8 cuboctahedra. There are four shorter (3.03 Å) and four longer (3.06 Å) Au–Au bond lengths. All Au–Sb bond lengths are 3.06 Å. In the second Au1- site, Au1- is bonded to eight equivalent Au1- and four equivalent Sb3+ atoms to form distorted AuSb4Au8 cuboctahedra that share corners with four equivalent AuSb4Au8 cuboctahedra, corners with eight equivalent SbAu12 cuboctahedra, edges with twenty-four AuSb4Au8 cuboctahedra, faces with six equivalent SbAu12 cuboctahedra, and faces with twelve AuSb4Au8 cuboctahedra. All Au–Sb bond lengths are 3.03 Å. Sb3+ is bonded to twelve Au1- atoms to form SbAu12 cuboctahedra that share corners with four equivalent SbAu12 cuboctahedra, corners with eight equivalent AuSb4Au8 cuboctahedra, edges with eight equivalent SbAu12 cuboctahedra, edges with sixteen equivalent AuSb4Au8 cuboctahedra, faces with four equivalent SbAu12 cuboctahedra, and faces with fourteen AuSb4Au8 cuboctahedra.
DOI: 10.17188/1718309
title: Materials Data on BaMn2O8 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: 10.17188/1718310
title: Materials Data on LiNi(PO3)3 by Materials Project

description: LiNi(PO3)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six PO4 tetrahedra and edges with three equivalent NiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.07–2.27 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and edges with three equivalent LiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.02–2.20 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent NiO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–62°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent NiO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent NiO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–65°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ni2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ni2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ni2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms.
DOI: 10.17188/1718311
title: Materials Data on MgGa3 by Materials Project

description: MgGa3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to twelve equivalent Ga atoms to form MgGa12 cuboctahedra that share corners with twelve equivalent MgGa12 cuboctahedra, edges with twenty-four equivalent GaMg4Ga8 cuboctahedra, faces with six equivalent MgGa12 cuboctahedra, and faces with twelve equivalent GaMg4Ga8 cuboctahedra. All Mg–Ga bond lengths are 2.98 Å. Ga is bonded to four equivalent Mg and eight equivalent Ga atoms to form distorted GaMg4Ga8 cuboctahedra that share corners with twelve equivalent GaMg4Ga8 cuboctahedra, edges with eight equivalent MgGa12 cuboctahedra, edges with sixteen equivalent GaMg4Ga8 cuboctahedra, faces with four equivalent MgGa12 cuboctahedra, and faces with fourteen equivalent GaMg4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.98 Å.