cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1726285
title: Materials Data on Fe2Te4HClO12 by Materials Project

description: Fe2HTe4O12Cl crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.13 Å. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. There are two inequivalent Te+4.50+ sites. In the first Te+4.50+ site, Te+4.50+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.45 Å. In the second Te+4.50+ site, Te+4.50+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.88–2.19 Å. The Te–Cl bond length is 2.69 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one Te+4.50+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one H1+ and two Te+4.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one Te+4.50+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Te+4.50+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one Te+4.50+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one Te+4.50+ atom. Cl1- is bonded in a distorted linear geometry to two equivalent Te+4.50+ atoms.
DOI: 10.17188/1726286
title: Materials Data on Dy2B3O8 by Materials Project

description: Dy2B3O8 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Dy is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Dy–O bond distances ranging from 2.32–2.43 Å. There are two inequivalent B sites. In the first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.48 Å) and two longer (1.49 Å) B–O bond length. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Dy and two B atoms. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Dy and one B atom. In the third O site, O is bonded in a distorted single-bond geometry to three equivalent Dy and one B atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Dy and two equivalent B atoms.
DOI: 10.17188/1726287
title: Materials Data on Zn2Hg2H3(SeO5)2 by Materials Project

description: Hg2Zn2H3(SeO5)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Hg+1.50+ sites. In the first Hg+1.50+ site, Hg+1.50+ is bonded in a distorted linear geometry to two O2- atoms. There are one shorter (2.13 Å) and one longer (2.15 Å) Hg–O bond lengths. In the second Hg+1.50+ site, Hg+1.50+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.18–3.08 Å. Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with three equivalent SeO4 tetrahedra and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.06–2.11 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one H1+ and one O2- atom. The H–H bond length is 1.01 Å. The H–O bond length is 1.22 Å. In the second H1+ site, H1+ is bonded in a water-like geometry to two equivalent H1+ atoms. Se5+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent ZnO5 trigonal bipyramids. There are a spread of Se–O bond distances ranging from 1.68–1.72 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Hg+1.50+ and two equivalent Zn2+ atoms to form a mixture of edge and corner-sharing OZn2Hg2 tetrahedra. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one Se5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Hg+1.50+, one Zn2+, and one Se5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+ and one Se5+ atom. In the fifth O2- site, O2- is bonded to two Hg+1.50+ and two equivalent Zn2+ atoms to form a mixture of edge and corner-sharing OZn2Hg2 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hg+1.50+, one H1+, and one Se5+ atom.
DOI: 10.17188/1726288
title: Materials Data on Li4TiCo3O8 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: 10.17188/1726289
title: Materials Data on Sm5Sn4 by Materials Project

description: Sm5Sn4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Sm–Sn bond distances ranging from 3.11–3.32 Å. In the second Sm site, Sm is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Sm–Sn bond distances ranging from 3.23–3.77 Å. In the third Sm site, Sm is bonded to six Sn atoms to form corner-sharing SmSn6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Sm–Sn bond distances ranging from 3.17–3.35 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to eight Sm and one Sn atom. The Sn–Sn bond length is 3.06 Å. In the second Sn site, Sn is bonded in a 8-coordinate geometry to eight Sm atoms. In the third Sn site, Sn is bonded in a 9-coordinate geometry to eight Sm and one Sn atom.
DOI: 10.17188/1726290
title: Materials Data on Gd(BC)2 by Materials Project

description: GdB2C2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Gd is bonded in a 8-coordinate geometry to eight equivalent B and eight equivalent C atoms. All Gd–B bond lengths are 2.77 Å. All Gd–C bond lengths are 2.71 Å. B is bonded in a distorted trigonal planar geometry to four equivalent Gd and three equivalent C atoms. There is one shorter (1.53 Å) and two longer (1.60 Å) B–C bond length. C is bonded in a 3-coordinate geometry to four equivalent Gd and three equivalent B atoms.
DOI: 10.17188/1726291
title: Materials Data on Er(AlC)3 by Materials Project

description: Er(AlC)3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er3+ is bonded to six equivalent C4- atoms to form ErC6 octahedra that share corners with six equivalent AlC4 tetrahedra, edges with six equivalent ErC6 octahedra, and edges with six equivalent AlC4 tetrahedra. All Er–C bond lengths are 2.53 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four C4- atoms to form AlC4 tetrahedra that share corners with three equivalent ErC6 octahedra, corners with seven equivalent AlC4 tetrahedra, and edges with three equivalent ErC6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are one shorter (2.02 Å) and three longer (2.10 Å) Al–C bond lengths. In the second Al3+ site, Al3+ is bonded in a trigonal planar geometry to three equivalent C4- atoms. All Al–C bond lengths are 1.97 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to three equivalent Er3+ and three equivalent Al3+ atoms to form distorted CEr3Al3 octahedra that share corners with three equivalent CEr3Al3 octahedra, corners with three equivalent CAl5 trigonal bipyramids, and edges with nine equivalent CEr3Al3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second C4- site, C4- is bonded to five Al3+ atoms to form CAl5 trigonal bipyramids that share corners with six equivalent CEr3Al3 octahedra and corners with six equivalent CAl5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 70°.
DOI: 10.17188/1726292
title: Materials Data on Li2V3O6 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: 10.17188/1726294
title: Materials Data on ZrScMnNi3 by Materials Project

description: ScZrMnNi3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to four equivalent Zr, three equivalent Mn, and nine equivalent Ni atoms. All Sc–Zr bond lengths are 3.03 Å. All Sc–Mn bond lengths are 2.90 Å. There are three shorter (2.89 Å) and six longer (2.90 Å) Sc–Ni bond lengths. Zr is bonded in a 12-coordinate geometry to four equivalent Sc, three equivalent Mn, and nine equivalent Ni atoms. All Zr–Mn bond lengths are 2.90 Å. There are three shorter (2.89 Å) and six longer (2.90 Å) Zr–Ni bond lengths. Mn is bonded to three equivalent Sc, three equivalent Zr, and six equivalent Ni atoms to form distorted MnZr3Sc3Ni6 cuboctahedra that share corners with six equivalent MnZr3Sc3Ni6 cuboctahedra, corners with twelve equivalent NiZr3Sc3Mn2Ni4 cuboctahedra, edges with six equivalent MnZr3Sc3Ni6 cuboctahedra, and faces with eighteen equivalent NiZr3Sc3Mn2Ni4 cuboctahedra. All Mn–Ni bond lengths are 2.47 Å. Ni is bonded to three equivalent Sc, three equivalent Zr, two equivalent Mn, and four equivalent Ni atoms to form NiZr3Sc3Mn2Ni4 cuboctahedra that share corners with four equivalent MnZr3Sc3Ni6 cuboctahedra, corners with fourteen equivalent NiZr3Sc3Mn2Ni4 cuboctahedra, edges with six equivalent NiZr3Sc3Mn2Ni4 cuboctahedra, faces with six equivalent MnZr3Sc3Ni6 cuboctahedra, and faces with twelve equivalent NiZr3Sc3Mn2Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.47 Å.
DOI: 10.17188/1726296
title: Materials Data on LiTiCoF6 by Materials Project

description: LiTiCoF6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent CoF6 octahedra, corners with six equivalent TiF6 octahedra, and edges with two equivalent CoF6 octahedra. The corner-sharing octahedra tilt angles range from 40–59°. There are a spread of Li–F bond distances ranging from 1.99–2.17 Å. Ti4+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with four equivalent CoF6 octahedra, corners with six equivalent LiF6 octahedra, and an edgeedge with one CoF6 octahedra. The corner-sharing octahedra tilt angles range from 40–50°. There is four shorter (1.93 Å) and two longer (1.97 Å) Ti–F bond length. There are two inequivalent Co1+ sites. In the first Co1+ site, Co1+ is bonded to six equivalent F1- atoms to form CoF6 octahedra that share corners with six equivalent LiF6 octahedra and edges with three equivalent TiF6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Co–F bond lengths are 2.15 Å. In the second Co1+ site, Co1+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with six equivalent TiF6 octahedra and edges with three equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. All Co–F bond lengths are 2.12 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one Co1+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one Co1+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one Co1+ atom.
DOI: 10.17188/1726297
title: Materials Data on LaGd3 by Materials Project

description: Gd3La crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded to eight Gd and four equivalent La atoms to form GdLa4Gd8 cuboctahedra that share corners with twelve equivalent GdLa4Gd8 cuboctahedra, edges with eight equivalent LaGd12 cuboctahedra, edges with sixteen GdLa4Gd8 cuboctahedra, faces with four equivalent LaGd12 cuboctahedra, and faces with fourteen GdLa4Gd8 cuboctahedra. There are four shorter (3.63 Å) and four longer (3.64 Å) Gd–Gd bond lengths. All Gd–La bond lengths are 3.63 Å. In the second Gd site, Gd is bonded to eight equivalent Gd and four equivalent La atoms to form GdLa4Gd8 cuboctahedra that share corners with four equivalent GdLa4Gd8 cuboctahedra, corners with eight equivalent LaGd12 cuboctahedra, edges with twenty-four GdLa4Gd8 cuboctahedra, faces with six equivalent LaGd12 cuboctahedra, and faces with twelve GdLa4Gd8 cuboctahedra. All Gd–La bond lengths are 3.64 Å. La is bonded to twelve Gd atoms to form LaGd12 cuboctahedra that share corners with four equivalent LaGd12 cuboctahedra, corners with eight equivalent GdLa4Gd8 cuboctahedra, edges with eight equivalent LaGd12 cuboctahedra, edges with sixteen equivalent GdLa4Gd8 cuboctahedra, faces with four equivalent LaGd12 cuboctahedra, and faces with fourteen GdLa4Gd8 cuboctahedra.
DOI: 10.17188/1726298
title: Materials Data on AlInGaSb3 by Materials Project

description: InGaAlSb3 is Stannite-like structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. In3+ is bonded to four Sb3- atoms to form InSb4 tetrahedra that share corners with four equivalent InSb4 tetrahedra, corners with four equivalent GaSb4 tetrahedra, and corners with four equivalent AlSb4 tetrahedra. There are two shorter (2.83 Å) and two longer (2.84 Å) In–Sb bond lengths. Ga3+ is bonded to four Sb3- atoms to form GaSb4 tetrahedra that share corners with four equivalent InSb4 tetrahedra, corners with four equivalent GaSb4 tetrahedra, and corners with four equivalent AlSb4 tetrahedra. There are two shorter (2.71 Å) and two longer (2.73 Å) Ga–Sb bond lengths. Al3+ is bonded to four Sb3- atoms to form AlSb4 tetrahedra that share corners with four equivalent InSb4 tetrahedra, corners with four equivalent GaSb4 tetrahedra, and corners with four equivalent AlSb4 tetrahedra. There are two shorter (2.71 Å) and two longer (2.72 Å) Al–Sb bond lengths. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to two equivalent In3+ and two equivalent Al3+ atoms to form corner-sharing SbAl2In2 tetrahedra. In the second Sb3- site, Sb3- is bonded to two equivalent In3+ and two equivalent Ga3+ atoms to form corner-sharing SbIn2Ga2 tetrahedra. In the third Sb3- site, Sb3- is bonded to two equivalent Ga3+ and two equivalent Al3+ atoms to form corner-sharing SbAl2Ga2 tetrahedra.
DOI: 10.17188/1726300
title: Materials Data on Li2CoBO4 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: 10.17188/1726301
title: Materials Data on Np(WO4)2 by Materials Project

description: Np(WO4)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Np4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Np–O bond distances ranging from 2.30–2.41 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.81–1.84 Å. In the second W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.81 Å) and two longer (1.82 Å) W–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Np4+ and one W6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Np4+ and one W6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Np4+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Np4+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Np4+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Np4+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Np4+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Np4+ and one W6+ atom.
DOI: 10.17188/1726302
title: Materials Data on CaH2CO4 by Materials Project

description: CaCO3.H2O crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. Ca2+ is bonded to eight O2- atoms to form a mixture of distorted edge and corner-sharing CaO8 hexagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.43–2.53 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. There are two 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. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ca2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one C4+ atom.
DOI: 10.17188/1726303
title: Materials Data on MnFe3 by Materials Project

description: MnFe3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mn is bonded to six equivalent Mn and six equivalent Fe atoms to form distorted MnMn6Fe6 cuboctahedra that share corners with six equivalent MnMn6Fe6 cuboctahedra, corners with twelve equivalent FeFe12 cuboctahedra, edges with six equivalent MnMn6Fe6 cuboctahedra, edges with twelve equivalent FeMn3Fe9 cuboctahedra, faces with six equivalent MnMn6Fe6 cuboctahedra, and faces with fourteen FeFe12 cuboctahedra. All Mn–Mn bond lengths are 2.47 Å. All Mn–Fe bond lengths are 2.42 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to twelve Fe atoms to form FeFe12 cuboctahedra that share corners with six equivalent FeFe12 cuboctahedra, corners with twelve equivalent MnMn6Fe6 cuboctahedra, edges with eighteen FeFe12 cuboctahedra, faces with two equivalent MnMn6Fe6 cuboctahedra, and faces with eighteen FeFe12 cuboctahedra. There are six shorter (2.42 Å) and six longer (2.47 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded to three equivalent Mn and nine Fe atoms to form distorted FeMn3Fe9 cuboctahedra that share corners with eighteen equivalent FeMn3Fe9 cuboctahedra, edges with six equivalent MnMn6Fe6 cuboctahedra, edges with twelve FeFe12 cuboctahedra, faces with six equivalent MnMn6Fe6 cuboctahedra, and faces with fourteen FeFe12 cuboctahedra. All Fe–Fe bond lengths are 2.47 Å.
DOI: 10.17188/1726304
title: Materials Data on Na2SrMg(PO4)2 by Materials Project

description: Na2SrMg(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.93 Å. In the second Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.94 Å. Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–3.07 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.12 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.11 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 5–34°. There is one shorter (1.53 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 3–34°. There is one shorter (1.53 Å) and three longer (1.56 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Na1+, one Sr2+, one Mg2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Na1+, one Sr2+, one Mg2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Sr2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Na1+, one Sr2+, one Mg2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Sr2+, one Mg2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Na1+, one Sr2+, one Mg2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Sr2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Sr2+, one Mg2+, and one P5+ atom.
DOI: 10.17188/1726305
title: Materials Data on ZnH6 by Materials Project

description: ZnH4H2 is Cubane-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four hydrogen molecules and four ZnH4 clusters. In each ZnH4 cluster, Zn2+ is bonded in a rectangular see-saw-like geometry to four H+0.33- atoms. There is one shorter (1.52 Å) and three longer (1.53 Å) Zn–H bond length. There are four inequivalent H+0.33- sites. In the first H+0.33- site, H+0.33- is bonded in a single-bond geometry to one Zn2+ atom. In the second H+0.33- site, H+0.33- is bonded in a single-bond geometry to one Zn2+ atom. In the third H+0.33- site, H+0.33- is bonded in a single-bond geometry to one Zn2+ atom. In the fourth H+0.33- site, H+0.33- is bonded in a single-bond geometry to one Zn2+ atom.
DOI: 10.17188/1726306
title: Materials Data on LiMnBO3 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