cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1747563
title: Materials Data on SbXeF11 by Materials Project

description: XeF5SbF6 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four SbF6 clusters and four XeF5 clusters. In each SbF6 cluster, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.90–1.95 Å. There are five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In each XeF5 cluster, Xe is bonded in a distorted square pyramidal geometry to five F atoms. There is three shorter (1.97 Å) and two longer (1.98 Å) Xe–F bond length. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom.
DOI: 10.17188/1747565
title: Materials Data on CsP2H5O8 by Materials Project

description: CsH5(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.15–3.33 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.50 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.50 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.20 Å) and one longer (1.21 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.51 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.47 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one P5+ and two H1+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one P5+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom.
DOI: 10.17188/1747566
title: Materials Data on Li3Tm3(TeO6)2 by Materials Project

description: Li3Tm3(TeO6)2 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with four equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Li–O bond lengths are 1.89 Å. Tm3+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.33 Å) and four longer (2.45 Å) Tm–O bond lengths. Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent LiO4 tetrahedra. All Te–O bond lengths are 1.95 Å. O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Tm3+, and one Te6+ atom.
DOI: 10.17188/1747567
title: Materials Data on SmMoI4O15 by Materials Project

description: SmMoO15I4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sm–O bond distances ranging from 2.37–2.49 Å. Mo is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.76–2.23 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Mo and one I atom. The O–I bond length is 1.86 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Sm and one I atom. The O–I bond length is 1.81 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Sm and one I atom. The O–I bond length is 1.85 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Mo and one I atom. The O–I bond length is 1.88 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Sm and one I atom. The O–I bond length is 1.82 Å. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Sm and one I atom. The O–I bond length is 1.82 Å. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one I atom. The O–I bond length is 1.86 Å. In the eighth O site, O is bonded in a 2-coordinate geometry to one Sm and one I atom. The O–I bond length is 1.82 Å. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Sm and one I atom. The O–I bond length is 1.83 Å. In the tenth O site, O is bonded in a distorted single-bond geometry to two I atoms. There are one shorter (1.84 Å) and one longer (2.57 Å) O–I bond lengths. In the eleventh O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.85 Å. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Sm and one I atom. The O–I bond length is 1.83 Å. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one Mo and one I atom. The O–I bond length is 2.41 Å. In the fourteenth O site, O is bonded in a distorted linear geometry to one Sm and one Mo atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Mo atom. There are four inequivalent I sites. In the first I site, I is bonded in a 5-coordinate geometry to four O atoms. In the second I site, I is bonded in a 4-coordinate geometry to three O atoms. In the third I site, I is bonded in a 3-coordinate geometry to three O atoms. In the fourth I site, I is bonded in a distorted see-saw-like geometry to four O atoms.
DOI: 10.17188/1747568
title: Materials Data on CaSiBHO5 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: 10.17188/1747570
title: Materials Data on Sc3(NbSi2)2 by Materials Project

description: Sc3(NbSi2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six Si4- atoms to form distorted ScSi6 octahedra that share corners with four equivalent ScSi6 octahedra, corners with eight equivalent NbSi7 pentagonal bipyramids, and faces with four equivalent NbSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Sc–Si bond distances ranging from 2.62–3.01 Å. In the second Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.59–2.77 Å. Nb+3.50+ is bonded to seven Si4- atoms to form distorted NbSi7 pentagonal bipyramids that share corners with four equivalent ScSi6 octahedra, corners with six equivalent NbSi7 pentagonal bipyramids, edges with two equivalent NbSi7 pentagonal bipyramids, faces with two equivalent ScSi6 octahedra, and faces with three equivalent NbSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Nb–Si bond distances ranging from 2.74–3.03 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six Sc3+, two equivalent Nb+3.50+, and one Si4- atom. The Si–Si bond length is 2.37 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four Sc3+, four equivalent Nb+3.50+, and one Si4- atom. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to four Sc3+, four equivalent Nb+3.50+, and one Si4- atom. The Si–Si bond length is 2.59 Å.
DOI: 10.17188/1747571
title: Materials Data on Mg(AlSb)2 by Materials Project

description: Mg(AlSb)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Mg is bonded to six equivalent Sb atoms to form MgSb6 octahedra that share corners with twelve equivalent AlSb4 tetrahedra, edges with six equivalent MgSb6 octahedra, and edges with six equivalent AlSb4 tetrahedra. All Mg–Sb bond lengths are 3.12 Å. Al is bonded to four equivalent Sb atoms to form AlSb4 tetrahedra that share corners with six equivalent MgSb6 octahedra, corners with six equivalent AlSb4 tetrahedra, edges with three equivalent MgSb6 octahedra, and edges with three equivalent AlSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–58°. There are one shorter (2.83 Å) and three longer (2.84 Å) Al–Sb bond lengths. Sb is bonded to three equivalent Mg and four equivalent Al atoms to form a mixture of distorted edge and corner-sharing SbMg3Al4 pentagonal bipyramids.
DOI: 10.17188/1747572
title: Materials Data on CeMg by Materials Project

description: CeMg crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to nine Mg and three equivalent Ce atoms to form MgCe3Mg9 cuboctahedra that share corners with six equivalent CeCe12 cuboctahedra, corners with twelve equivalent MgCe3Mg9 cuboctahedra, edges with six equivalent CeCe9Mg3 cuboctahedra, edges with twelve MgCe3Mg9 cuboctahedra, faces with seven CeCe12 cuboctahedra, and faces with thirteen MgCe3Mg9 cuboctahedra. There are six shorter (3.16 Å) and three longer (3.22 Å) Mg–Mg bond lengths. All Mg–Ce bond lengths are 3.44 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve equivalent CeCe9Mg3 cuboctahedra, edges with eighteen MgCe3Mg9 cuboctahedra, faces with two equivalent CeCe9Mg3 cuboctahedra, and faces with eighteen MgCe3Mg9 cuboctahedra. All Mg–Mg bond lengths are 3.16 Å. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with six equivalent CeCe12 cuboctahedra, corners with twelve equivalent MgCe3Mg9 cuboctahedra, edges with eighteen CeCe12 cuboctahedra, faces with two equivalent MgCe3Mg9 cuboctahedra, and faces with eighteen CeCe12 cuboctahedra. There are six shorter (3.16 Å) and six longer (3.50 Å) Ce–Ce bond lengths. In the second Ce site, Ce is bonded to three equivalent Mg and nine Ce atoms to form CeCe9Mg3 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve equivalent CeCe9Mg3 cuboctahedra, edges with six equivalent MgCe3Mg9 cuboctahedra, edges with twelve CeCe12 cuboctahedra, faces with seven MgCe3Mg9 cuboctahedra, and faces with thirteen CeCe12 cuboctahedra. All Ce–Ce bond lengths are 3.16 Å.
DOI: 10.17188/1747573
title: Materials Data on LiNd(MoO4)2 by Materials Project

description: LiNd(MoO4)2 is Zircon-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.47 Å) and four longer (2.52 Å) Li–O bond lengths. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.45 Å) and four longer (2.48 Å) Nd–O bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.81 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.81 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nd3+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nd3+, and one Mo6+ atom.
DOI: 10.17188/1747574
title: Materials Data on SrCuSi by Materials Project

description: SrCuSi crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent Si4- atoms to form a mixture of distorted face, edge, and corner-sharing SrSi6 octahedra. The corner-sharing octahedral tilt angles are 42°. All Sr–Si bond lengths are 3.32 Å. Cu2+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Cu–Si bond lengths are 2.36 Å. Si4- is bonded in a 9-coordinate geometry to six equivalent Sr2+ and three equivalent Cu2+ atoms.
DOI: 10.17188/1747575
title: Materials Data on Zn4Ni5Ge by Materials Project

description: Ni5Zn4Ge is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a body-centered cubic geometry to four equivalent Zn and four equivalent Ge atoms. All Ni–Zn bond lengths are 2.56 Å. All Ni–Ge bond lengths are 2.49 Å. In the second Ni site, Ni is bonded in a body-centered cubic geometry to eight Zn atoms. There are four shorter (2.50 Å) and four longer (2.51 Å) Ni–Zn bond lengths. In the third Ni site, Ni is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Ni–Zn bond lengths are 2.51 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a distorted body-centered cubic geometry to eight Ni atoms. In the second Zn site, Zn is bonded in a body-centered cubic geometry to eight Ni atoms. Ge is bonded in a distorted body-centered cubic geometry to eight equivalent Ni atoms.
DOI: 10.17188/1747576
title: Materials Data on Li5In4 by Materials Project

description: Li5In4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded to three equivalent Li and four equivalent In atoms to form distorted LiLi3In4 tetrahedra that share corners with three equivalent LiLi3In4 tetrahedra, corners with six equivalent InLi4 tetrahedra, edges with six equivalent LiLi3In4 tetrahedra, and faces with three equivalent LiLi3In4 tetrahedra. All Li–Li bond lengths are 2.95 Å. There are three shorter (2.86 Å) and one longer (2.87 Å) Li–In bond lengths. In the second Li site, Li is bonded in a distorted linear geometry to six equivalent Li and eight In atoms. There are a spread of Li–In bond distances ranging from 3.01–3.31 Å. In the third Li site, Li is bonded in a 4-coordinate geometry to four In atoms. There are three shorter (2.95 Å) and one longer (3.10 Å) Li–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded to four Li atoms to form distorted InLi4 tetrahedra that share corners with six equivalent LiLi3In4 tetrahedra and corners with seven equivalent InLi4 tetrahedra. In the second In site, In is bonded in a 5-coordinate geometry to eight Li atoms.
DOI: 10.17188/1747577
title: Materials Data on Ce4Ga2S5O4 by Materials Project

description: (CeO)4Ga2S5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 4-coordinate geometry to three S2- and four O2- atoms. There are two shorter (3.07 Å) and one longer (3.28 Å) Ce–S bond lengths. There are a spread of Ce–O bond distances ranging from 2.32–2.39 Å. In the second Ce3+ site, Ce3+ is bonded in a 4-coordinate geometry to four S2- and four O2- atoms. There are a spread of Ce–S bond distances ranging from 2.98–3.02 Å. There are a spread of Ce–O bond distances ranging from 2.30–2.36 Å. In the third Ce3+ site, Ce3+ is bonded in a 4-coordinate geometry to three S2- and four O2- atoms. There are two shorter (3.05 Å) and one longer (3.37 Å) Ce–S bond lengths. There are a spread of Ce–O bond distances ranging from 2.33–2.35 Å. In the fourth Ce3+ site, Ce3+ is bonded in a 4-coordinate geometry to four S2- and four O2- atoms. There are a spread of Ce–S bond distances ranging from 2.96–3.03 Å. There are a spread of Ce–O bond distances ranging from 2.33–2.38 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.25–2.35 Å. In the second Ga3+ site, Ga3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Ga–S bond distances ranging from 2.55–2.64 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Ce3+ and one Ga3+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Ce3+ and one Ga3+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Ce3+ and one Ga3+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to four Ce3+ and one Ga3+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to two Ce3+ and three Ga3+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ce3+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the second O2- site, O2- is bonded to four Ce3+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the third O2- site, O2- is bonded to four Ce3+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the fourth O2- site, O2- is bonded to four Ce3+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra.
DOI: 10.17188/1747578
title: Materials Data on Eu(SnPd)2 by Materials Project

description: Eu(PdSn)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to eight Pd and eight Sn atoms. There are four shorter (3.53 Å) and four longer (3.58 Å) Eu–Pd bond lengths. There are four shorter (3.59 Å) and four longer (3.60 Å) Eu–Sn bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to four equivalent Eu and five Sn atoms. There are one shorter (2.65 Å) and four longer (2.74 Å) Pd–Sn bond lengths. In the second Pd site, Pd is bonded in a 4-coordinate geometry to four equivalent Eu and four equivalent Sn atoms. All Pd–Sn bond lengths are 2.68 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Eu and four equivalent Pd atoms. In the second Sn site, Sn is bonded in a 5-coordinate geometry to four equivalent Eu and five Pd atoms.
DOI: 10.17188/1747579
title: Materials Data on Al2O3 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: 10.17188/1747580
title: Materials Data on Cr9FeB6 by Materials Project

description: Cr9FeB6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 5-coordinate geometry to one Fe and five B atoms. The Cr–Fe bond length is 2.50 Å. There are a spread of Cr–B bond distances ranging from 2.16–2.26 Å. In the second Cr site, Cr is bonded in a 4-coordinate geometry to six B atoms. There are four shorter (2.17 Å) and two longer (2.50 Å) Cr–B bond lengths. Fe is bonded in a distorted square co-planar geometry to eight equivalent Cr and six B atoms. There are four shorter (2.12 Å) and two longer (2.52 Å) Fe–B bond lengths. There are five inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to seven Cr, one Fe, and one B atom. The B–B bond length is 1.82 Å. In the second B site, B is bonded in a 9-coordinate geometry to seven Cr, one Fe, and one B atom. There are a spread of B–Cr bond distances ranging from 2.16–2.19 Å. The B–B bond length is 1.82 Å. In the third B site, B is bonded in a 10-coordinate geometry to nine Cr and one Fe atom. In the fourth B site, B is bonded in a 9-coordinate geometry to seven Cr, one Fe, and one B atom. The B–Cr bond length is 2.17 Å. The B–Fe bond length is 2.12 Å. The B–B bond length is 1.82 Å. In the fifth B site, B is bonded in a 10-coordinate geometry to nine Cr and one Fe atom. There are four shorter (2.23 Å) and four longer (2.26 Å) B–Cr bond lengths.
DOI: 10.17188/1747581
title: Materials Data on PmNdIn2 by Materials Project

description: PmNdIn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Pm–In bond lengths are 3.35 Å. Nd is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Nd–In bond lengths are 3.35 Å. In is bonded in a body-centered cubic geometry to four equivalent Pm and four equivalent Nd atoms.