cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1682182
title: Materials Data on Rb2Fe2(PO4)3 by Materials Project

description: Rb2Fe2(PO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.19 Å. In the second Rb site, Rb is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.32 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.04 Å) Fe–O bond lengths. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.01 Å) and three longer (2.03 Å) Fe–O bond lengths. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 13–47°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to three Rb, one Fe, and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Fe, and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to two Rb, one Fe, and one P atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Rb, one Fe, and one P atom.
DOI: 10.17188/1682183
title: Materials Data on SrEr2O4 by Materials Project

description: SrEr2O4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Sr2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 2.32–2.57 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing ErO5 square pyramids. There are a spread of Er–O bond distances ranging from 2.10–2.35 Å. In the second Er3+ site, Er3+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing ErO5 square pyramids. There are a spread of Er–O bond distances ranging from 2.14–2.32 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+ and three Er3+ atoms to form corner-sharing OSrEr3 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Er3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+ and two equivalent Er3+ atoms. In the fourth O2- site, O2- is bonded in a square co-planar geometry to two equivalent Sr2+ and two equivalent Er3+ atoms.
DOI: 10.17188/1682184
title: Materials Data on Li2P5WO15 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: 10.17188/1682185
title: Materials Data on MnZnPt2 by Materials Project

description: MnPt2Zn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MnPt2Zn ribbons oriented in the (1, 0, 0) direction. Mn2+ is bonded in a linear geometry to two equivalent Pt2- atoms. Both Mn–Pt bond lengths are 2.32 Å. Pt2- is bonded in a linear geometry to one Mn2+ and one Zn2+ atom. The Pt–Zn bond length is 2.42 Å. Zn2+ is bonded in a linear geometry to two equivalent Pt2- atoms.
DOI: 10.17188/1682186
title: Materials Data on ScO2 by Materials Project

description: ScO2 is Marcasite structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Sc is bonded to six O atoms to form a mixture of edge and corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Sc–O bond distances ranging from 2.11–2.15 Å. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three equivalent Sc atoms. In the second O site, O is bonded in a trigonal planar geometry to three equivalent Sc atoms.
DOI: 10.17188/1682188
title: Materials Data on DyB4Os by Materials Project

description: DyOsB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Dy3+ is bonded in a 2-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Dy–B bond distances ranging from 2.65–2.77 Å. Os3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Os–B bond distances ranging from 2.26–2.42 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Dy3+, two equivalent Os3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.80–1.88 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Dy3+, two equivalent Os3+, and three B+1.50- atoms. There is one shorter (1.74 Å) and one longer (1.77 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Dy3+, four equivalent Os3+, and three B+1.50- atoms. There is one shorter (1.72 Å) and one longer (1.75 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Dy3+, two equivalent Os3+, and three B+1.50- atoms.
DOI: 10.17188/1682189
title: Materials Data on CoBr by Materials Project

description: CoBr crystallizes in the hexagonal P6/mmm space group. The structure is one-dimensional and consists of one CoBr ribbon oriented in the (0, 0, 1) direction. Co1+ is bonded in a linear geometry to two equivalent Br1- atoms. Both Co–Br bond lengths are 2.25 Å. Br1- is bonded in a linear geometry to two equivalent Co1+ atoms.
DOI: 10.17188/1682190
title: Materials Data on Li3CrO4 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: 10.17188/1682191
title: Materials Data on PuRe2 by Materials Project

description: PuRe2 is Hexagonal Laves structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Pu is bonded in a 10-coordinate geometry to one Pu and twelve Re atoms. The Pu–Pu bond length is 2.33 Å. There are a spread of Pu–Re bond distances ranging from 3.02–3.35 Å. There are three inequivalent Re sites. In the first Re site, Re is bonded to six equivalent Pu and six Re atoms to form a mixture of face, edge, and corner-sharing RePu6Re6 cuboctahedra. All Re–Re bond lengths are 2.60 Å. In the second Re site, Re is bonded to six equivalent Pu and six Re atoms to form a mixture of distorted face, edge, and corner-sharing RePu6Re6 cuboctahedra. There are a spread of Re–Re bond distances ranging from 2.67–2.91 Å. In the third Re site, Re is bonded to six equivalent Pu and six Re atoms to form a mixture of distorted face, edge, and corner-sharing RePu6Re6 cuboctahedra.
DOI: 10.17188/1682192
title: Materials Data on Zn3WN4 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: 10.17188/1682193
title: Materials Data on Li3Ni2(PO4)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
DOI: 10.17188/1682194
title: Materials Data on Yb4S7 by Materials Project

description: Yb4S7 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Yb+2.50+ is bonded in a 8-coordinate geometry to eight S+1.43- atoms. There are a spread of Yb–S bond distances ranging from 2.76–2.95 Å. There are three inequivalent S+1.43- sites. In the first S+1.43- site, S+1.43- is bonded to five equivalent Yb+2.50+ atoms to form a mixture of distorted corner and edge-sharing SYb5 trigonal bipyramids. In the second S+1.43- site, S+1.43- is bonded in a 8-coordinate geometry to four equivalent Yb+2.50+ and four equivalent S+1.43- atoms. All S–S bond lengths are 2.69 Å. In the third S+1.43- site, S+1.43- is bonded in a 6-coordinate geometry to four equivalent Yb+2.50+ and two equivalent S+1.43- atoms.
DOI: 10.17188/1682195
title: Materials Data on LiZr2Pb by Materials Project

description: LiZr2Pb crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Li is bonded to six equivalent Zr atoms to form distorted LiZr6 cuboctahedra that share corners with twelve equivalent ZrLi3Zr6Pb3 cuboctahedra, corners with twelve equivalent PbZr6 cuboctahedra, edges with six equivalent LiZr6 cuboctahedra, edges with twelve equivalent ZrLi3Zr6Pb3 cuboctahedra, and faces with two equivalent PbZr6 cuboctahedra. All Li–Zr bond lengths are 3.21 Å. Zr is bonded to three equivalent Li, six equivalent Zr, and three equivalent Pb atoms to form distorted ZrLi3Zr6Pb3 cuboctahedra that share corners with six equivalent LiZr6 cuboctahedra, corners with six equivalent PbZr6 cuboctahedra, corners with eighteen equivalent ZrLi3Zr6Pb3 cuboctahedra, edges with six equivalent LiZr6 cuboctahedra, edges with six equivalent ZrLi3Zr6Pb3 cuboctahedra, edges with six equivalent PbZr6 cuboctahedra, and faces with eight equivalent ZrLi3Zr6Pb3 cuboctahedra. All Zr–Zr bond lengths are 3.24 Å. All Zr–Pb bond lengths are 3.19 Å. Pb is bonded to six equivalent Zr atoms to form distorted PbZr6 cuboctahedra that share corners with twelve equivalent LiZr6 cuboctahedra, corners with twelve equivalent ZrLi3Zr6Pb3 cuboctahedra, edges with six equivalent PbZr6 cuboctahedra, edges with twelve equivalent ZrLi3Zr6Pb3 cuboctahedra, and faces with two equivalent LiZr6 cuboctahedra.
DOI: 10.17188/1682196
title: Materials Data on DyTl2InS4 by Materials Project

description: DyTl2InS4 is I4/mcm-derived structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Dy3+ is bonded to four equivalent S2- atoms to form distorted DyS4 tetrahedra that share edges with two equivalent InS4 tetrahedra. All Dy–S bond lengths are 2.65 Å. Tl1+ is bonded in a 10-coordinate geometry to eight equivalent S2- atoms. There are four shorter (3.36 Å) and four longer (3.46 Å) Tl–S bond lengths. In3+ is bonded to four equivalent S2- atoms to form InS4 tetrahedra that share edges with two equivalent DyS4 tetrahedra. All In–S bond lengths are 2.52 Å. S2- is bonded in a 2-coordinate geometry to one Dy3+, four equivalent Tl1+, and one In3+ atom.
DOI: 10.17188/1682197
title: Materials Data on Na5Co2O5 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: 10.17188/1682198
title: Materials Data on Ce2In8Rh by Materials Project

description: Ce2RhIn8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ce is bonded to twelve In atoms to form CeIn12 cuboctahedra that share corners with eight equivalent CeIn12 cuboctahedra, edges with twelve InCe4In8 cuboctahedra, faces with five equivalent CeIn12 cuboctahedra, and faces with eight InCe4In8 cuboctahedra. There are a spread of Ce–In bond distances ranging from 3.26–3.34 Å. Rh is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Rh–In bond lengths are 2.78 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to two equivalent Ce, two equivalent Rh, and two equivalent In atoms. Both In–In bond lengths are 3.27 Å. In the second In site, In is bonded to four equivalent Ce and eight In atoms to form distorted InCe4In8 cuboctahedra that share corners with eight equivalent InCe4In8 cuboctahedra, edges with four equivalent CeIn12 cuboctahedra, edges with eight equivalent InCe4In8 cuboctahedra, faces with four equivalent CeIn12 cuboctahedra, and faces with nine InCe4In8 cuboctahedra. All In–In bond lengths are 3.33 Å. In the third In site, In is bonded to four equivalent Ce and eight In atoms to form distorted InCe4In8 cuboctahedra that share corners with four equivalent InCe4In8 cuboctahedra, edges with eight equivalent CeIn12 cuboctahedra, edges with eight equivalent InCe4In8 cuboctahedra, faces with four equivalent CeIn12 cuboctahedra, and faces with twelve InCe4In8 cuboctahedra. All In–In bond lengths are 3.32 Å.
DOI: 10.17188/1682199
title: Materials Data on Y5(SiB4)2 by Materials Project

description: Y5Si2B8 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to nine B and three equivalent Si atoms. There are a spread of Y–B bond distances ranging from 2.64–2.97 Å. There are one shorter (3.07 Å) and two longer (3.13 Å) Y–Si bond lengths. In the second Y site, Y is bonded to two equivalent B and four equivalent Si atoms to form corner-sharing YSi4B2 octahedra. The corner-sharing octahedral tilt angles are 57°. Both Y–B bond lengths are 2.74 Å. All Y–Si bond lengths are 2.91 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to four equivalent Y and five B atoms. There are a spread of B–B bond distances ranging from 1.76–1.83 Å. In the second B site, B is bonded in a 3-coordinate geometry to six equivalent Y and three B atoms. The B–B bond length is 1.85 Å. In the third B site, B is bonded in a 9-coordinate geometry to five Y and four equivalent B atoms. Si is bonded in a 9-coordinate geometry to eight Y and one Si atom. The Si–Si bond length is 2.35 Å.
DOI: 10.17188/1682200
title: Materials Data on Li5Ti2V3O10 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: 10.17188/1682201
title: Materials Data on Ba4Fe3(Se3F2)2 by Materials Project

description: Ba4Fe3(Se3F2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to one Se2- and four F1- atoms. The Ba–Se bond length is 3.45 Å. There are a spread of Ba–F bond distances ranging from 2.68–2.78 Å. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to one Se2- and four F1- atoms. The Ba–Se bond length is 3.44 Å. There are a spread of Ba–F bond distances ranging from 2.68–2.84 Å. There are three inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to four Se2- atoms to form FeSe4 tetrahedra that share corners with two equivalent FeSe6 octahedra, corners with two equivalent FeSe4 tetrahedra, and an edgeedge with one FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. There are two shorter (2.39 Å) and two longer (2.48 Å) Fe–Se bond lengths. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing FeSe6 octahedra. There are a spread of Fe–Se bond distances ranging from 2.63–2.85 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to four Se2- atoms to form FeSe4 tetrahedra that share corners with two equivalent FeSe6 octahedra, corners with two equivalent FeSe4 tetrahedra, and an edgeedge with one FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are two shorter (2.38 Å) and two longer (2.48 Å) Fe–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Ba2+ and three Fe+2.67+ atoms to form distorted SeBa2Fe3 trigonal bipyramids that share corners with eight FBa4 tetrahedra and corners with three equivalent SeBa2Fe3 trigonal bipyramids. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to two Fe+2.67+ atoms. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to two Fe+2.67+ atoms. In the fourth Se2- site, Se2- is bonded to two equivalent Ba2+ and three Fe+2.67+ atoms to form distorted SeBa2Fe3 trigonal bipyramids that share corners with eight FBa4 tetrahedra and corners with three equivalent SeBa2Fe3 trigonal bipyramids. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four Ba2+ atoms to form FBa4 tetrahedra that share corners with four FBa4 tetrahedra, corners with four SeBa2Fe3 trigonal bipyramids, and edges with four FBa4 tetrahedra. In the second F1- site, F1- is bonded to four Ba2+ atoms to form distorted FBa4 tetrahedra that share corners with four FBa4 tetrahedra, corners with four SeBa2Fe3 trigonal bipyramids, and edges with four FBa4 tetrahedra.
DOI: 10.17188/1682202
title: Materials Data on BaAl2(SiO4)2 by Materials Project

description: BaAl2Si2O8 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share edges with six equivalent BaO12 cuboctahedra, edges with six equivalent AlO4 tetrahedra, and edges with six equivalent SiO4 tetrahedra. All Ba–O bond lengths are 3.16 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra and edges with three equivalent BaO12 cuboctahedra. There is one shorter (1.72 Å) and three longer (1.77 Å) Al–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and edges with three equivalent BaO12 cuboctahedra. There is one shorter (1.60 Å) and three longer (1.64 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Al3+ and one Si4+ atom.
DOI: 10.17188/1682203
title: Materials Data on Yb2Fe17 by Materials Project

description: Yb2Fe17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 12-coordinate geometry to eighteen Fe atoms. There are a spread of Yb–Fe bond distances ranging from 3.00–3.30 Å. In the second Yb site, Yb is bonded in a 2-coordinate geometry to twenty Fe atoms. There are a spread of Yb–Fe bond distances ranging from 2.91–3.20 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Yb and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.75 Å. In the second Fe site, Fe is bonded to two equivalent Yb and ten Fe atoms to form FeYb2Fe10 cuboctahedra that share corners with fourteen FeYb2Fe10 cuboctahedra, edges with six equivalent FeYb3Fe9 cuboctahedra, and faces with ten FeYb2Fe10 cuboctahedra. There are four shorter (2.44 Å) and four longer (2.46 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two Yb and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.60 Å. In the fourth Fe site, Fe is bonded to three Yb and nine Fe atoms to form a mixture of distorted edge, corner, and face-sharing FeYb3Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.46 Å.
DOI: 10.17188/1682204
title: Materials Data on Mn3Cd3(TeO6)2 by Materials Project

description: Mn3Cd3(TeO6)2 is Ilmenite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.14–2.53 Å. Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.26–2.52 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded in an octahedral geometry to six O2- atoms. There is three shorter (1.96 Å) and three longer (1.97 Å) Te–O bond length. In the second Te6+ site, Te6+ is bonded in an octahedral geometry to six O2- atoms. There is three shorter (1.96 Å) and three longer (1.97 Å) Te–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mn2+, two equivalent Cd2+, and one Te6+ atom to form distorted OMnCd2Te tetrahedra that share corners with five equivalent OMn2CdTe tetrahedra, corners with two equivalent OMn2CdTe trigonal pyramids, edges with three OMnCd2Te tetrahedra, and an edgeedge with one OMn2CdTe trigonal pyramid. In the second O2- site, O2- is bonded to two equivalent Mn2+, one Cd2+, and one Te6+ atom to form distorted OMn2CdTe trigonal pyramids that share corners with seven OMnCd2Te tetrahedra, corners with four equivalent OMn2CdTe trigonal pyramids, and an edgeedge with one OMnCd2Te tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Mn2+, two equivalent Cd2+, and one Te6+ atom. In the fourth O2- site, O2- is bonded to two equivalent Mn2+, one Cd2+, and one Te6+ atom to form distorted OMn2CdTe tetrahedra that share corners with five equivalent OMnCd2Te tetrahedra, corners with five equivalent OMn2CdTe trigonal pyramids, and edges with three OMnCd2Te tetrahedra.