cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1298259
title: Materials Data on Li2HoPCO7 by Materials Project

description: Li2HoCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.62 Å. Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.20–2.54 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one C4+ atom. In the second O2- site, O2- is bonded to two equivalent Li1+, one Ho3+, and one C4+ atom to form distorted edge-sharing OLi2HoC trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Li1+, one Ho3+, and one C4+ atom to form distorted edge-sharing OLi2HoC trigonal pyramids. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ho3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Li1+, two equivalent Ho3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Ho3+, and one P5+ atom.
DOI: 10.17188/1298260
title: Materials Data on BeH2 by Materials Project

description: BeH2 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four equivalent H1- atoms to form corner-sharing BeH4 tetrahedra. All Be–H bond lengths are 1.43 Å. In the second Be2+ site, Be2+ is bonded to four H1- atoms to form corner-sharing BeH4 tetrahedra. There is three shorter (1.43 Å) and one longer (1.44 Å) Be–H bond length. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a bent 120 degrees geometry to two equivalent Be2+ atoms. In the second H1- site, H1- is bonded in a bent 120 degrees geometry to two Be2+ atoms.
DOI: 10.17188/1298261
title: Materials Data on Li2Fe2S3 by Materials Project

description: Li2Fe2S3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share corners with two LiS6 octahedra, corners with nine FeS4 tetrahedra, corners with two equivalent LiS4 trigonal pyramids, edges with two equivalent LiS4 trigonal pyramids, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 37–46°. There are a spread of Li–S bond distances ranging from 2.41–2.57 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with eight FeS4 tetrahedra, corners with two equivalent LiS4 trigonal pyramids, edges with three equivalent LiS6 octahedra, edges with four FeS4 tetrahedra, and faces with two equivalent LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.66–2.74 Å. In the third Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six FeS4 tetrahedra, corners with two equivalent LiS4 trigonal pyramids, edges with five LiS6 octahedra, and edges with six FeS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.63–2.79 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with three LiS6 octahedra, corners with five FeS4 tetrahedra, corners with four equivalent LiS4 trigonal pyramids, edges with three LiS6 octahedra, and an edgeedge with one FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–54°. There are a spread of Fe–S bond distances ranging from 2.30–2.37 Å. In the second Fe2+ site, Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with four LiS6 octahedra, corners with three equivalent FeS4 tetrahedra, corners with five equivalent LiS4 trigonal pyramids, edges with two LiS6 octahedra, and edges with two FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–53°. There are a spread of Fe–S bond distances ranging from 2.30–2.37 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Li1+ and three Fe2+ atoms to form a mixture of distorted corner and edge-sharing SLi3Fe3 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Fe2+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two Fe2+ atoms.
DOI: 10.17188/1298262
title: Materials Data on Li2SbPCO7 by Materials Project

description: Li2CSbPO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.32 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.59 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.32 Å) C–O bond length. Sb3+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.17–2.48 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–63°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one C4+, and one Sb3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one C4+, and one Sb3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Sb3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sb3+, and one P5+ atom.
DOI: 10.17188/1298288
title: Materials Data on Li3SbS4 by Materials Project

description: Li3SbS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 trigonal bipyramids that share corners with three equivalent SbS4 tetrahedra, corners with seven equivalent LiS5 trigonal bipyramids, an edgeedge with one SbS4 tetrahedra, and an edgeedge with one LiS5 trigonal bipyramid. There are a spread of Li–S bond distances ranging from 2.55–2.91 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.53–2.59 Å. Sb5+ is bonded to four S2- atoms to form SbS4 tetrahedra that share corners with six equivalent LiS5 trigonal bipyramids and edges with two equivalent LiS5 trigonal bipyramids. There are three shorter (2.37 Å) and one longer (2.38 Å) Sb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Sb5+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Sb5+ atom. In the third S2- site, S2- is bonded to four equivalent Li1+ and one Sb5+ atom to form edge-sharing SLi4Sb trigonal bipyramids.
DOI: 10.17188/1298289
title: Materials Data on NaSnPCO7 by Materials Project

description: NaSnCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–3.00 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.03–2.12 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.24–1.35 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 35–42°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn4+, and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Sn4+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom.
DOI: 10.17188/1298290
title: Materials Data on Cs3HoO3 by Materials Project

description: Cs3HoO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to four O2- atoms to form distorted CsO4 tetrahedra that share corners with five equivalent HoO4 tetrahedra and an edgeedge with one CsO4 tetrahedra. There are a spread of Cs–O bond distances ranging from 2.99–3.31 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.00–3.63 Å. In the third Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.83–3.38 Å. Ho3+ is bonded to four O2- atoms to form HoO4 tetrahedra that share corners with five equivalent CsO4 tetrahedra and an edgeedge with one HoO4 tetrahedra. There are a spread of Ho–O bond distances ranging from 2.12–2.21 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to six Cs1+ and one Ho3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Ho3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Cs1+ and one Ho3+ atom.
DOI: 10.17188/1298291
title: Materials Data on Li3FeS3 by Materials Project

description: Li3FeS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.42–2.66 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Li–S bond distances ranging from 2.53–3.22 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.46–2.80 Å. Fe3+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.21–2.23 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to six Li1+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing SLi6Fe pentagonal bipyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and two equivalent Fe3+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Fe3+ atom.
DOI: 10.17188/1298292
title: Materials Data on Li2BiPCO7 by Materials Project

description: Li2CBiPO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.62 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.62 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. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.33–2.47 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one C4+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Li1+, one C4+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Bi3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Bi3+, and one P5+ atom.
DOI: 10.17188/1298293
title: Materials Data on Li2TmPCO7 by Materials Project

description: Li2TmCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.60 Å. Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.18–2.57 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one C4+ atom. In the second O2- site, O2- is bonded to two equivalent Li1+, one Tm3+, and one C4+ atom to form distorted edge-sharing OLi2TmC trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Li1+, one Tm3+, and one C4+ atom to form distorted edge-sharing OLi2TmC trigonal pyramids. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Tm3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Li1+, two equivalent Tm3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Tm3+, and one P5+ atom.
DOI: 10.17188/1298294
title: Materials Data on Li2YPCO7 by Materials Project

description: Li2YCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.72 Å. Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with two equivalent YO7 pentagonal bipyramids, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.23–2.54 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent YO7 pentagonal bipyramids and an edgeedge with one YO7 pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two equivalent Li1+, one Y3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Y3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Y3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Li1+, two equivalent Y3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+, one Y3+, and one P5+ atom.
DOI: 10.17188/1298295
title: Materials Data on YBiO3 by Materials Project

description: BiYO3 is Ilmenite-like structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Y3+ is bonded to six equivalent O2- atoms to form distorted YO6 octahedra that share corners with three equivalent BiO6 octahedra, corners with six equivalent YO6 octahedra, edges with three equivalent BiO6 octahedra, and a faceface with one BiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–69°. There are three shorter (2.25 Å) and three longer (2.36 Å) Y–O bond lengths. Bi3+ is bonded to six equivalent O2- atoms to form distorted BiO6 octahedra that share corners with three equivalent YO6 octahedra, corners with six equivalent BiO6 octahedra, edges with three equivalent YO6 octahedra, and a faceface with one YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–69°. There are three shorter (2.33 Å) and three longer (2.51 Å) Bi–O bond lengths. O2- is bonded in a distorted see-saw-like geometry to two equivalent Y3+ and two equivalent Bi3+ atoms.
DOI: 10.17188/1298296
title: Materials Data on BaY2F8 by Materials Project

description: BaY2F8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Ba2+ is bonded in a 4-coordinate geometry to eight F1- atoms. There are four shorter (2.54 Å) and four longer (3.06 Å) Ba–F bond lengths. Y3+ is bonded to six F1- atoms to form corner-sharing YF6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Y–F bond distances ranging from 2.11–2.28 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+ and two equivalent Y3+ atoms.
DOI: 10.17188/1298297
title: Materials Data on Cs2CeO3 by Materials Project

description: Cs2CeO3 crystallizes in the orthorhombic Cmc2_1 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 3.01–3.45 Å. Ce4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ce–O bond distances ranging from 2.05–2.28 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Cs1+ and two equivalent Ce4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and one Ce4+ atom.
DOI: 10.17188/1298298
title: Materials Data on DyNbO4 by Materials Project

description: DyNbO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with two equivalent DyO6 octahedra, corners with two NbO6 octahedra, edges with two equivalent DyO6 octahedra, and edges with three NbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–47°. There are a spread of Dy–O bond distances ranging from 2.19–2.43 Å. In the second Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with two equivalent DyO6 octahedra, corners with two NbO6 octahedra, edges with two equivalent DyO6 octahedra, and edges with three NbO6 octahedra. The corner-sharing octahedra tilt angles range from 9–47°. There are a spread of Dy–O bond distances ranging from 2.20–2.44 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two DyO6 octahedra, corners with two equivalent NbO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with three DyO6 octahedra. The corner-sharing octahedra tilt angles range from 7–30°. There are a spread of Nb–O bond distances ranging from 1.84–2.36 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two DyO6 octahedra, corners with two equivalent NbO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with three DyO6 octahedra. The corner-sharing octahedra tilt angles range from 9–31°. There are a spread of Nb–O bond distances ranging from 1.84–2.37 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Dy3+ and one Nb5+ atom. In the third O2- site, O2- is bonded to three Dy3+ and one Nb5+ atom to form a mixture of corner and edge-sharing ODy3Nb tetrahedra. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Dy3+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Dy3+ and two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded to three Dy3+ and one Nb5+ atom to form a mixture of corner and edge-sharing ODy3Nb tetrahedra. In the seventh O2- site, O2- is bonded in a linear geometry to one Dy3+ and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and two Nb5+ atoms.