cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1697805
title: Materials Data on TlHg6S4Br5 by Materials Project

description: Hg6TlS4Br5 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two equivalent S2- and four Br1- atoms to form a mixture of distorted corner, edge, and face-sharing HgS2Br4 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. Both Hg–S bond lengths are 2.45 Å. There are a spread of Hg–Br bond distances ranging from 3.12–3.55 Å. In the second Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to two equivalent S2- and three Br1- atoms. Both Hg–S bond lengths are 2.46 Å. There are a spread of Hg–Br bond distances ranging from 2.91–3.43 Å. Tl1+ is bonded in a body-centered cubic geometry to eight Br1- atoms. There are four shorter (3.54 Å) and four longer (3.68 Å) Tl–Br bond lengths. S2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a body-centered cubic geometry to eight equivalent Hg2+ atoms. In the second Br1- site, Br1- is bonded in a body-centered cubic geometry to eight equivalent Hg2+ atoms. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to three Hg2+ and two equivalent Tl1+ atoms. In the fourth Br1- site, Br1- is bonded in a 6-coordinate geometry to four Hg2+ and two equivalent Tl1+ atoms.
DOI: 10.17188/1697806
title: Materials Data on Pr4B4O11F2 by Materials Project

description: Pr4B4O11F2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 10-coordinate geometry to nine O2- and one F1- atom. There are a spread of Pr–O bond distances ranging from 2.45–2.85 Å. The Pr–F bond length is 2.53 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to six O2- and three equivalent F1- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.55 Å. There are a spread of Pr–F bond distances ranging from 2.59–2.88 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.60 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Pr3+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pr3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Pr3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two equivalent B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Pr3+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Pr3+ and one B3+ atom. F1- is bonded in a 4-coordinate geometry to four Pr3+ atoms.
DOI: 10.17188/1697807
title: Materials Data on Li2Mn2F7 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: 10.17188/1697808
title: Materials Data on Ce9In2Cu by Materials Project

description: Ce9CuIn2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to eight Ce and four equivalent In atoms. There are four shorter (3.17 Å) and four longer (3.50 Å) Ce–Ce bond lengths. All Ce–In bond lengths are 3.32 Å. In the second Ce site, Ce is bonded in a 11-coordinate geometry to seven Ce, two equivalent Cu, and two equivalent In atoms. There are a spread of Ce–Ce bond distances ranging from 2.88–3.34 Å. Both Ce–Cu bond lengths are 3.45 Å. Both Ce–In bond lengths are 3.64 Å. In the third Ce site, Ce is bonded in a 10-coordinate geometry to seven Ce and three equivalent In atoms. There are one shorter (2.70 Å) and one longer (2.87 Å) Ce–Ce bond lengths. There are one shorter (3.37 Å) and two longer (3.61 Å) Ce–In bond lengths. Cu is bonded in a 8-coordinate geometry to eight equivalent Ce atoms. In is bonded in a 12-coordinate geometry to twelve Ce atoms.
DOI: 10.17188/1697809
title: Materials Data on Li2FeSi4O11 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: 10.17188/1697810
title: Materials Data on K3ScCl6 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: 10.17188/1697811
title: Materials Data on Sr9Mn5Co2O21 by Materials Project

description: Sr9Co2Mn5O21 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.99 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.40–3.11 Å. There are three inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a faceface with one MnO6 octahedra and a faceface with one CoO6 pentagonal pyramid. There is three shorter (1.91 Å) and three longer (1.98 Å) Mn–O bond length. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a faceface with one MnO6 octahedra and a faceface with one CoO6 pentagonal pyramid. There is three shorter (1.86 Å) and three longer (2.04 Å) Mn–O bond length. In the third Mn4+ site, Mn4+ is bonded to six equivalent O2- atoms to form face-sharing MnO6 octahedra. All Mn–O bond lengths are 1.93 Å. Co2+ is bonded to six O2- atoms to form distorted CoO6 pentagonal pyramids that share faces with two MnO6 octahedra. There are three shorter (2.17 Å) and three longer (2.20 Å) Co–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Mn4+, and one Co2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn4+ atoms. In the third O2- site, O2- is bonded to four Sr2+ and two equivalent Mn4+ atoms to form distorted face-sharing OSr4Mn2 octahedra. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mn4+, and one Co2+ atom.
DOI: 10.17188/1697812
title: Materials Data on CeRhPb by Materials Project

description: CeRhPb crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ce is bonded in a 11-coordinate geometry to five Rh and six equivalent Pb atoms. There are four shorter (3.08 Å) and one longer (3.15 Å) Ce–Rh bond lengths. There are two shorter (3.26 Å) and four longer (3.42 Å) Ce–Pb bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to three equivalent Ce and six equivalent Pb atoms. All Rh–Pb bond lengths are 2.84 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent Pb atoms. All Rh–Pb bond lengths are 2.89 Å. Pb is bonded in a 10-coordinate geometry to six equivalent Ce and four Rh atoms.
DOI: 10.17188/1697813
title: Materials Data on LiFeF3 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: 10.17188/1697814
title: Materials Data on Er2Mn3Ga by Materials Project

description: Er2Mn3Ga crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to four equivalent Er, nine equivalent Mn, and three equivalent Ga atoms. There are one shorter (3.16 Å) and three longer (3.29 Å) Er–Er bond lengths. There are three shorter (3.10 Å) and six longer (3.12 Å) Er–Mn bond lengths. All Er–Ga bond lengths are 3.15 Å. Mn is bonded to six equivalent Er, four equivalent Mn, and two equivalent Ga atoms to form MnEr6Mn4Ga2 cuboctahedra that share corners with four equivalent GaEr6Mn6 cuboctahedra, corners with fourteen equivalent MnEr6Mn4Ga2 cuboctahedra, edges with six equivalent MnEr6Mn4Ga2 cuboctahedra, faces with six equivalent GaEr6Mn6 cuboctahedra, and faces with twelve equivalent MnEr6Mn4Ga2 cuboctahedra. All Mn–Mn bond lengths are 2.68 Å. Both Mn–Ga bond lengths are 2.64 Å. Ga is bonded to six equivalent Er and six equivalent Mn atoms to form GaEr6Mn6 cuboctahedra that share corners with six equivalent GaEr6Mn6 cuboctahedra, corners with twelve equivalent MnEr6Mn4Ga2 cuboctahedra, edges with six equivalent GaEr6Mn6 cuboctahedra, and faces with eighteen equivalent MnEr6Mn4Ga2 cuboctahedra.
DOI: 10.17188/1697815
title: Materials Data on Tl2NiH12(SeO7)2 by Materials Project

description: NiTl2H12(SeO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ni2+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.04 Å) and four longer (2.10 Å) Ni–O bond lengths. Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.82–3.18 Å. There are six 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third 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 fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.67 Å) and two longer (1.68 Å) Se–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Tl1+, one H1+, and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Tl1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Tl1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Tl1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms.
DOI: 10.17188/1697816
title: Materials Data on Ba2MnO3 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: 10.17188/1697817
title: Materials Data on Sr2Eu3Ge10 by Materials Project

description: Sr2Eu3Ge10 is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Sr is bonded to six Ge atoms to form SrGe6 octahedra that share corners with three equivalent GeEu3Ge3 octahedra, edges with three equivalent GeEu3Ge3 octahedra, and edges with six equivalent SrGe6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are three shorter (3.16 Å) and three longer (3.17 Å) Sr–Ge bond lengths. There are two inequivalent Eu sites. In the first Eu site, Eu is bonded to six Ge atoms to form EuGe6 octahedra that share corners with three equivalent GeEu3Ge3 octahedra, edges with three equivalent GeEu3Ge3 octahedra, and edges with six equivalent EuGe6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are three shorter (3.12 Å) and three longer (3.14 Å) Eu–Ge bond lengths. In the second Eu site, Eu is bonded to six equivalent Ge atoms to form EuGe6 octahedra that share corners with six equivalent GeEu3Ge3 octahedra, edges with six equivalent EuGe6 octahedra, and edges with six equivalent GeEu3Ge3 octahedra. The corner-sharing octahedral tilt angles are 17°. All Eu–Ge bond lengths are 3.14 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded to three equivalent Eu and three equivalent Ge atoms to form distorted GeEu3Ge3 octahedra that share corners with three equivalent EuGe6 octahedra, corners with three equivalent GeEu3Ge3 octahedra, edges with three equivalent EuGe6 octahedra, and edges with nine GeEu3Ge3 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. All Ge–Ge bond lengths are 2.62 Å. In the second Ge site, Ge is bonded to three equivalent Eu and three equivalent Ge atoms to form distorted GeEu3Ge3 octahedra that share corners with three equivalent EuGe6 octahedra, corners with three equivalent GeEu3Ge3 octahedra, edges with three equivalent EuGe6 octahedra, and edges with nine equivalent GeEu3Ge3 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. In the third Ge site, Ge is bonded to three equivalent Eu and three equivalent Ge atoms to form distorted GeEu3Ge3 octahedra that share corners with three equivalent SrGe6 octahedra, corners with three equivalent GeEu3Ge3 octahedra, edges with three equivalent SrGe6 octahedra, and edges with nine GeEu3Ge3 octahedra. The corner-sharing octahedra tilt angles range from 0–18°. All Ge–Ge bond lengths are 2.61 Å. In the fourth Ge site, Ge is bonded in a 6-coordinate geometry to three equivalent Sr and three equivalent Ge atoms. All Ge–Ge bond lengths are 2.61 Å. In the fifth Ge site, Ge is bonded in a 6-coordinate geometry to three equivalent Sr and three equivalent Ge atoms.
DOI: 10.17188/1697818
title: Materials Data on Pr3Sm by Materials Project

description: SmPr3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sm is bonded to twelve equivalent Pr atoms to form SmPr12 cuboctahedra that share corners with twelve equivalent SmPr12 cuboctahedra, edges with twenty-four equivalent PrPr8Sm4 cuboctahedra, faces with six equivalent SmPr12 cuboctahedra, and faces with twelve equivalent PrPr8Sm4 cuboctahedra. All Sm–Pr bond lengths are 3.71 Å. Pr is bonded to four equivalent Sm and eight equivalent Pr atoms to form PrPr8Sm4 cuboctahedra that share corners with twelve equivalent PrPr8Sm4 cuboctahedra, edges with eight equivalent SmPr12 cuboctahedra, edges with sixteen equivalent PrPr8Sm4 cuboctahedra, faces with four equivalent SmPr12 cuboctahedra, and faces with fourteen equivalent PrPr8Sm4 cuboctahedra. All Pr–Pr bond lengths are 3.71 Å.
DOI: 10.17188/1697819
title: Materials Data on Dy2NbGaO7 by Materials Project

description: Dy2NbGaO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to eight O2- atoms to form distorted DyO8 hexagonal bipyramids that share edges with two equivalent DyO8 hexagonal bipyramids, edges with two equivalent GaO6 octahedra, and edges with four equivalent NbO6 octahedra. There are a spread of Dy–O bond distances ranging from 2.21–2.52 Å. In the second Dy3+ site, Dy3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.25–2.51 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent GaO6 octahedra, and edges with four equivalent DyO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are four shorter (1.99 Å) and two longer (2.03 Å) Nb–O bond lengths. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent GaO6 octahedra, corners with four equivalent NbO6 octahedra, and edges with two equivalent DyO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–52°. There are two shorter (1.99 Å) and four longer (2.03 Å) Ga–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with eight ODy4 tetrahedra and edges with two ODy2Nb2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Nb5+ atoms to form a mixture of distorted corner and edge-sharing ODy2Nb2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Ga3+ atoms to form a mixture of distorted corner and edge-sharing ODy2Ga2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+, one Nb5+, and one Ga3+ atom.
DOI: 10.17188/1697820
title: Materials Data on Ca2TlZn by Materials Project

description: Ca2ZnTl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to four equivalent Zn and four equivalent Tl atoms. All Ca–Zn bond lengths are 3.29 Å. All Ca–Tl bond lengths are 3.29 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Ca atoms. Tl is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.
DOI: 10.17188/1697821
title: Materials Data on Na2Al2Si3O14 by Materials Project

description: Na2Al2Si3O14 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share corners with two equivalent AlO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, edges with two equivalent NaO6 pentagonal pyramids, an edgeedge with one AlO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.68 Å. Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two equivalent NaO6 pentagonal pyramids, corners with four SiO4 tetrahedra, and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of Al–O bond distances ranging from 1.74–1.79 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.65 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent NaO6 pentagonal pyramids, a cornercorner with one SiO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, and an edgeedge with one NaO6 pentagonal pyramid. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the second O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a distorted T-shaped geometry to two equivalent Na and one O atom. The O–O bond length is 1.23 Å. In the fifth O site, O is bonded in a single-bond geometry to one O atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the seventh O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Al, and one Si atom.
DOI: 10.17188/1697823
title: Materials Data on AcNd3 by Materials Project

description: AcNd3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ac is bonded to twelve Nd atoms to form AcNd12 cuboctahedra that share corners with four equivalent AcNd12 cuboctahedra, corners with eight equivalent NdAc4Nd8 cuboctahedra, edges with eight equivalent AcNd12 cuboctahedra, edges with sixteen equivalent NdAc4Nd8 cuboctahedra, faces with four equivalent AcNd12 cuboctahedra, and faces with fourteen NdAc4Nd8 cuboctahedra. All Ac–Nd bond lengths are 3.75 Å. There are two inequivalent Nd sites. In the first Nd site, Nd is bonded to four equivalent Ac and eight Nd atoms to form NdAc4Nd8 cuboctahedra that share corners with twelve equivalent NdAc4Nd8 cuboctahedra, edges with eight equivalent AcNd12 cuboctahedra, edges with sixteen NdAc4Nd8 cuboctahedra, faces with four equivalent AcNd12 cuboctahedra, and faces with fourteen NdAc4Nd8 cuboctahedra. All Nd–Nd bond lengths are 3.75 Å. In the second Nd site, Nd is bonded to four equivalent Ac and eight equivalent Nd atoms to form NdAc4Nd8 cuboctahedra that share corners with four equivalent NdAc4Nd8 cuboctahedra, corners with eight equivalent AcNd12 cuboctahedra, edges with twenty-four NdAc4Nd8 cuboctahedra, faces with six equivalent AcNd12 cuboctahedra, and faces with twelve NdAc4Nd8 cuboctahedra.