cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1677291
title: Materials Data on Mg3Te2Pb6WO18 by Materials Project

description: Mg3WPb6Te2O18 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent TeO6 octahedra and faces with eight PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.09 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent WO6 octahedra, corners with three equivalent TeO6 octahedra, and faces with eight PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.08 Å) and three longer (2.10 Å) Mg–O bond lengths. W6+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent MgO6 octahedra and faces with eight PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All W–O bond lengths are 1.96 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share corners with twelve PbO12 cuboctahedra, faces with six PbO12 cuboctahedra, faces with four MgO6 octahedra, and faces with four equivalent TeO6 octahedra. All Pb–O bond lengths are 2.86 Å. In the second Pb2+ site, Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share corners with twelve PbO12 cuboctahedra, faces with six PbO12 cuboctahedra, a faceface with one TeO6 octahedra, faces with three equivalent WO6 octahedra, and faces with four equivalent MgO6 octahedra. There are three shorter (2.85 Å) and nine longer (2.86 Å) Pb–O bond lengths. In the third Pb2+ site, Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share corners with twelve PbO12 cuboctahedra, faces with six PbO12 cuboctahedra, a faceface with one WO6 octahedra, faces with three equivalent TeO6 octahedra, and faces with four MgO6 octahedra. There are three shorter (2.85 Å) and nine longer (2.86 Å) Pb–O bond lengths. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six MgO6 octahedra and faces with eight PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Te–O bond lengths are 1.95 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Mg2+, four Pb2+, and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Mg2+, one W6+, and four Pb2+ atoms. In the third O2- site, O2- is bonded in a linear geometry to one Mg2+, four Pb2+, and one Te6+ atom.
DOI: 10.17188/1677292
title: Materials Data on LiMnP2H5O9 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: 10.17188/1677293
title: Materials Data on Zr(PO5)2 by Materials Project

description: Zr(PO4)2O2 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of two oxygen molecules and one Zr(PO4)2 sheet oriented in the (0, 0, 1) direction. In the Zr(PO4)2 sheet, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.06–2.13 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 7–34°. All P–O bond lengths are 1.54 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 15–33°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Zr and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the sixth O site, O is bonded in a linear geometry to one Zr and one P atom. In the seventh O site, O is bonded in a single-bond geometry to one P atom. In the eighth O site, O is bonded in a single-bond geometry to one P atom.
DOI: 10.17188/1677294
title: Materials Data on CoH3S2N5O6 by Materials Project

description: (CoN4)2N2(H2)3(SO3)4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four ammonia molecules, four azanide;cobalt molecules, twelve hydrogen molecules, and eight sulfur trioxide molecules.
DOI: 10.17188/1677295
title: Materials Data on InAs4Pd15 by Materials Project

description: Pd15InAs4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are nine inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted body-centered cubic geometry to four Pd and four equivalent As atoms. There are three shorter (2.72 Å) and one longer (2.74 Å) Pd–Pd bond lengths. There are one shorter (2.69 Å) and three longer (2.74 Å) Pd–As bond lengths. In the second Pd site, Pd is bonded in a 8-coordinate geometry to four Pd, one In, and three equivalent As atoms. There are one shorter (2.71 Å) and three longer (2.79 Å) Pd–Pd bond lengths. The Pd–In bond length is 2.83 Å. All Pd–As bond lengths are 2.72 Å. In the third Pd site, Pd is bonded in a distorted body-centered cubic geometry to four Pd and four As atoms. There are three shorter (2.71 Å) and one longer (2.76 Å) Pd–Pd bond lengths. There are one shorter (2.68 Å) and three longer (2.74 Å) Pd–As bond lengths. In the fourth Pd site, Pd is bonded in a distorted body-centered cubic geometry to four Pd and four equivalent As atoms. There are three shorter (2.72 Å) and one longer (2.74 Å) Pd–Pd bond lengths. There are one shorter (2.69 Å) and three longer (2.74 Å) Pd–As bond lengths. In the fifth Pd site, Pd is bonded in a 8-coordinate geometry to four equivalent Pd, three equivalent In, and one As atom. There are three shorter (2.66 Å) and one longer (2.81 Å) Pd–Pd bond lengths. All Pd–In bond lengths are 2.78 Å. The Pd–As bond length is 2.65 Å. In the sixth Pd site, Pd is bonded in a distorted body-centered cubic geometry to four Pd and four As atoms. There are three shorter (2.77 Å) and one longer (2.78 Å) Pd–Pd bond lengths. There are three shorter (2.70 Å) and one longer (2.81 Å) Pd–As bond lengths. In the seventh Pd site, Pd is bonded in a 11-coordinate geometry to eight Pd and three equivalent In atoms. All Pd–In bond lengths are 3.11 Å. In the eighth Pd site, Pd is bonded in a distorted body-centered cubic geometry to eight Pd and six As atoms. There are three shorter (3.14 Å) and three longer (3.16 Å) Pd–As bond lengths. In the ninth Pd site, Pd is bonded in a distorted body-centered cubic geometry to eight Pd atoms. In is bonded in a distorted body-centered cubic geometry to fourteen Pd atoms. There are two inequivalent As sites. In the first As site, As is bonded in a body-centered cubic geometry to eleven Pd atoms. In the second As site, As is bonded in a distorted body-centered cubic geometry to eleven Pd atoms.
DOI: 10.17188/1677296
title: Materials Data on CoH8Se2(ClO4)2 by Materials Project

description: CoH8Se2(O4Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two CoH8Se2(O4Cl)2 clusters. Co2+ is bonded in an octahedral geometry to four O2- and two equivalent Cl1- atoms. There are two shorter (2.11 Å) and two longer (2.13 Å) Co–O bond lengths. Both Co–Cl bond lengths are 2.44 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Se4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.82 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co2+ and one Se4+ atom. Cl1- is bonded in a single-bond geometry to one Co2+ atom.
DOI: 10.17188/1677297
title: Materials Data on P4H36W(C6Cl)2 by Materials Project

description: WCl2(P(CH3)3)4 crystallizes in the tetragonal I-42m space group. The structure is zero-dimensional and consists of two dichlorotungsten molecules and eight trimethylphosphine molecules.
DOI: 10.17188/1677298
title: Materials Data on AlCrN2 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: 10.17188/1677299
title: Materials Data on PrEu3 by Materials Project

description: Eu3Pr is beta Cu3Ti-like 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 Pr atoms to form EuPr4Eu8 cuboctahedra that share corners with four equivalent PrEu12 cuboctahedra, corners with fourteen equivalent EuPr4Eu8 cuboctahedra, edges with six equivalent PrEu12 cuboctahedra, edges with twelve equivalent EuPr4Eu8 cuboctahedra, faces with four equivalent PrEu12 cuboctahedra, and faces with sixteen equivalent EuPr4Eu8 cuboctahedra. There are a spread of Eu–Eu bond distances ranging from 3.81–3.94 Å. There are two shorter (3.83 Å) and two longer (3.88 Å) Eu–Pr bond lengths. Pr is bonded to twelve equivalent Eu atoms to form PrEu12 cuboctahedra that share corners with six equivalent PrEu12 cuboctahedra, corners with twelve equivalent EuPr4Eu8 cuboctahedra, edges with eighteen equivalent EuPr4Eu8 cuboctahedra, faces with eight equivalent PrEu12 cuboctahedra, and faces with twelve equivalent EuPr4Eu8 cuboctahedra.
DOI: 10.17188/1677302
title: Materials Data on MoRh by Materials Project

description: MoRh crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mo is bonded to six equivalent Mo and six equivalent Rh atoms to form MoMo6Rh6 cuboctahedra that share corners with eighteen equivalent MoMo6Rh6 cuboctahedra, edges with six equivalent MoMo6Rh6 cuboctahedra, edges with twelve equivalent RhMo6Rh6 cuboctahedra, faces with eight equivalent MoMo6Rh6 cuboctahedra, and faces with twelve equivalent RhMo6Rh6 cuboctahedra. All Mo–Mo bond lengths are 2.80 Å. All Mo–Rh bond lengths are 2.74 Å. Rh is bonded to six equivalent Mo and six equivalent Rh atoms to form RhMo6Rh6 cuboctahedra that share corners with eighteen equivalent RhMo6Rh6 cuboctahedra, edges with six equivalent RhMo6Rh6 cuboctahedra, edges with twelve equivalent MoMo6Rh6 cuboctahedra, faces with eight equivalent RhMo6Rh6 cuboctahedra, and faces with twelve equivalent MoMo6Rh6 cuboctahedra. All Rh–Rh bond lengths are 2.80 Å.
DOI: 10.17188/1677303
title: Materials Data on MgTi3 by Materials Project

description: MgTi3 is beta-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten Ti atoms to form MgMg2Ti10 cuboctahedra that share corners with four equivalent TiMg4Ti8 cuboctahedra, corners with fourteen equivalent MgMg2Ti10 cuboctahedra, edges with two equivalent MgMg2Ti10 cuboctahedra, edges with sixteen TiMg4Ti8 cuboctahedra, faces with two equivalent MgMg2Ti10 cuboctahedra, and faces with eighteen TiMg4Ti8 cuboctahedra. Both Mg–Mg bond lengths are 2.88 Å. There are a spread of Mg–Ti bond distances ranging from 2.92–3.03 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to four equivalent Mg and eight Ti atoms to form TiMg4Ti8 cuboctahedra that share corners with four equivalent MgMg2Ti10 cuboctahedra, corners with fourteen equivalent TiMg4Ti8 cuboctahedra, edges with four equivalent MgMg2Ti10 cuboctahedra, edges with fourteen TiMg4Ti8 cuboctahedra, faces with six equivalent MgMg2Ti10 cuboctahedra, and faces with fourteen TiMg4Ti8 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.88–3.01 Å. In the second Ti site, Ti is bonded to three equivalent Mg and nine Ti atoms to form TiMg3Ti9 cuboctahedra that share corners with eighteen equivalent TiMg3Ti9 cuboctahedra, edges with six equivalent MgMg2Ti10 cuboctahedra, edges with twelve TiMg4Ti8 cuboctahedra, faces with six equivalent MgMg2Ti10 cuboctahedra, and faces with fourteen TiMg4Ti8 cuboctahedra. There are two shorter (2.88 Å) and four longer (2.97 Å) Ti–Ti bond lengths.
DOI: 10.17188/1677305
title: Materials Data on Na3CoO3 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: 10.17188/1677306
title: Materials Data on ZrInCo2 by Materials Project

description: Co2ZrIn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Co2ZrIn ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to two equivalent Co atoms. Both Zr–Co bond lengths are 2.07 Å. Co is bonded in a linear geometry to one Zr and one In atom. The Co–In bond length is 2.57 Å. In is bonded in a linear geometry to two equivalent Co atoms.
DOI: 10.17188/1677307
title: Materials Data on Ti2Si6W by Materials Project

description: Ti2WSi6 is Titanium Disilicide-derived structured and crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. Ti3+ is bonded in a distorted q6 geometry to ten Si+1.33- atoms. There are a spread of Ti–Si bond distances ranging from 2.56–2.79 Å. W2+ is bonded in a distorted q6 geometry to ten Si+1.33- atoms. There are a spread of W–Si bond distances ranging from 2.59–2.74 Å. There are two inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 10-coordinate geometry to two equivalent Ti3+, three equivalent W2+, and five Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.54–2.74 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 10-coordinate geometry to four equivalent Ti3+, one W2+, and five Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.54–2.82 Å.
DOI: 10.17188/1677308
title: Materials Data on Pr5Co2 by Materials Project

description: Pr5Co2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a distorted bent 150 degrees geometry to three equivalent Co atoms. There are a spread of Pr–Co bond distances ranging from 2.75–3.66 Å. In the second Pr site, Pr is bonded to four equivalent Co atoms to form distorted edge-sharing PrCo4 tetrahedra. There are two shorter (2.93 Å) and two longer (2.99 Å) Pr–Co bond lengths. In the third Pr site, Pr is bonded in a 2-coordinate geometry to three equivalent Co atoms. There are a spread of Pr–Co bond distances ranging from 2.81–3.30 Å. Co is bonded in a 7-coordinate geometry to eight Pr atoms.
DOI: 10.17188/1677309
title: Materials Data on Hg4PNO8 by Materials Project

description: Hg4PNO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Hg–O bond distances ranging from 2.18–2.86 Å. In the second Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.20–2.87 Å. In the third Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.17 Å) and one longer (2.40 Å) Hg–O bond lengths. In the fourth Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Hg–O bond distances ranging from 2.19–2.83 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.56 Å) and two longer (1.57 Å) P–O bond length. N3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.27 Å) N–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Hg2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Hg2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+ and one N3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one N3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+ and one N3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Hg2+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Hg2+ and one P5+ atom.
DOI: 10.17188/1677310
title: Materials Data on Rb2V2Cu(PO6)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: 10.17188/1677311
title: Materials Data on MgZn2 by Materials Project

description: MgZn2 is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six Zn atoms to form distorted MgMg6Zn6 cuboctahedra that share corners with six equivalent ZnZn12 cuboctahedra, corners with twelve equivalent MgMg6Zn6 cuboctahedra, edges with six equivalent MgMg6Zn6 cuboctahedra, edges with twelve ZnMg3Zn9 cuboctahedra, faces with seven equivalent MgMg6Zn6 cuboctahedra, and faces with thirteen ZnZn12 cuboctahedra. All Mg–Mg bond lengths are 2.95 Å. There are three shorter (2.92 Å) and three longer (2.93 Å) Mg–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to twelve Zn atoms to form ZnZn12 cuboctahedra that share corners with six equivalent ZnZn12 cuboctahedra, corners with twelve equivalent MgMg6Zn6 cuboctahedra, edges with eighteen ZnZn12 cuboctahedra, faces with two equivalent MgMg6Zn6 cuboctahedra, and faces with eighteen ZnZn12 cuboctahedra. There are six shorter (2.75 Å) and six longer (2.95 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to three equivalent Mg and nine Zn atoms to form distorted ZnMg3Zn9 cuboctahedra that share corners with eighteen ZnMg3Zn9 cuboctahedra, edges with six equivalent MgMg6Zn6 cuboctahedra, edges with twelve ZnZn12 cuboctahedra, faces with six equivalent MgMg6Zn6 cuboctahedra, and faces with fourteen ZnZn12 cuboctahedra. All Zn–Zn bond lengths are 2.95 Å. In the third Zn site, Zn is bonded to six equivalent Mg and six equivalent Zn atoms to form distorted ZnMg6Zn6 cuboctahedra that share corners with eighteen ZnMg3Zn9 cuboctahedra, edges with six equivalent ZnMg6Zn6 cuboctahedra, edges with twelve equivalent MgMg6Zn6 cuboctahedra, faces with eight ZnMg3Zn9 cuboctahedra, and faces with twelve equivalent MgMg6Zn6 cuboctahedra. All Zn–Zn bond lengths are 2.95 Å.
DOI: 10.17188/1677312
title: Materials Data on Ce2InAu2 by Materials Project

description: Ce2Au2In crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to six equivalent Au and four equivalent In atoms. There are two shorter (3.00 Å) and four longer (3.16 Å) Ce–Au bond lengths. All Ce–In bond lengths are 3.57 Å. Au is bonded in a 9-coordinate geometry to six equivalent Ce, one Au, and two equivalent In atoms. The Au–Au bond length is 2.89 Å. Both Au–In bond lengths are 3.19 Å. In is bonded to eight equivalent Ce and four equivalent Au atoms to form a mixture of corner and face-sharing InCe8Au4 cuboctahedra.
DOI: 10.17188/1677313
title: Materials Data on Mn3ZnO10 by Materials Project

description: Mn3ZnO10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mn6+ sites. In the first Mn6+ site, Mn6+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the second Mn6+ site, Mn6+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the third Mn6+ site, Mn6+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. Zn2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 1.91–2.78 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Mn6+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn6+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn6+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn6+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn6+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn6+ atoms. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Mn6+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and one O2- atom. The O–O bond length is 1.23 Å. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one O2- atom. The O–O bond length is 1.23 Å. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two O2- atoms. The O–O bond length is 2.05 Å.
DOI: 10.17188/1677314
title: Materials Data on Ca4SeN4 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: 10.17188/1677315
title: Materials Data on Li2Mn3(BO3)3 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