cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1742009
title: Materials Data on K2Zn3S4 by Materials Project

description: K2Zn3S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six S2- atoms to form distorted KS6 octahedra that share corners with eight equivalent ZnS4 tetrahedra, edges with two equivalent KS6 octahedra, and edges with two equivalent ZnS4 tetrahedra. There are a spread of K–S bond distances ranging from 3.14–3.43 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.27–3.64 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Zn–S bond distances ranging from 2.33–2.44 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent KS6 octahedra, corners with two equivalent ZnS4 tetrahedra, an edgeedge with one KS6 octahedra, and an edgeedge with one ZnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–90°. There are a spread of Zn–S bond distances ranging from 2.34–2.47 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three K1+ and three Zn2+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to four K1+ and three Zn2+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three K1+ and three Zn2+ atoms.
DOI: 10.17188/1742010
title: Materials Data on Yb2SnGe2 by Materials Project

description: Yb2SnGe2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Yb is bonded in a 6-coordinate geometry to four equivalent Sn and six equivalent Ge atoms. All Yb–Sn bond lengths are 3.49 Å. There are two shorter (3.06 Å) and four longer (3.12 Å) Yb–Ge bond lengths. Sn is bonded to eight equivalent Yb and four equivalent Ge atoms to form a mixture of face and corner-sharing SnYb8Ge4 cuboctahedra. All Sn–Ge bond lengths are 2.94 Å. Ge is bonded in a 9-coordinate geometry to six equivalent Yb, two equivalent Sn, and one Ge atom. The Ge–Ge bond length is 2.49 Å.
DOI: 10.17188/1742011
title: Materials Data on NdScS3 by Materials Project

description: NdScS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Nd3+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.84–3.38 Å. Sc3+ is bonded to six S2- atoms to form corner-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Sc–S bond distances ranging from 2.56–2.60 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Nd3+ and two equivalent Sc3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Nd3+ and two equivalent Sc3+ atoms. In the third S2- site, S2- is bonded to two equivalent Nd3+ and two equivalent Sc3+ atoms to form distorted corner-sharing SNd2Sc2 trigonal pyramids.
DOI: 10.17188/1742012
title: Materials Data on Ca5(TiN3)2 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: 10.17188/1742014
title: Materials Data on Li3N2 by Materials Project

description: NLi3N crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent N+1.50- atoms to form a mixture of edge and corner-sharing LiN4 tetrahedra. All Li–N bond lengths are 2.04 Å. In the second Li1+ site, Li1+ is bonded to four equivalent N+1.50- atoms to form a mixture of edge and corner-sharing LiN4 tetrahedra. All Li–N bond lengths are 2.04 Å. In the third Li1+ site, Li1+ is bonded to four equivalent N+1.50- atoms to form a mixture of edge and corner-sharing LiN4 tetrahedra. All Li–N bond lengths are 2.20 Å. N+1.50- is bonded in a distorted hexagonal planar geometry to six Li1+ atoms.
DOI: 10.17188/1742015
title: Materials Data on NaHg2Bi by Materials Project

description: NaHg2Bi crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NaHg2Bi ribbons oriented in the (1, 0, 0) direction. Na is bonded in a linear geometry to two equivalent Hg atoms. Both Na–Hg bond lengths are 2.97 Å. Hg is bonded in a distorted linear geometry to one Na and one Bi atom. The Hg–Bi bond length is 3.13 Å. Bi is bonded in a linear geometry to two equivalent Hg atoms.
DOI: 10.17188/1742017
title: Materials Data on HfWC2 by Materials Project

description: HfWC2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Hf4+ is bonded to six equivalent C4- atoms to form HfC6 octahedra that share corners with six equivalent WC6 octahedra, edges with six equivalent HfC6 octahedra, and edges with six equivalent WC6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Hf–C bond lengths are 2.29 Å. W4+ is bonded to six equivalent C4- atoms to form WC6 octahedra that share corners with six equivalent HfC6 octahedra, edges with six equivalent HfC6 octahedra, and edges with six equivalent WC6 octahedra. The corner-sharing octahedral tilt angles are 3°. All W–C bond lengths are 2.21 Å. C4- is bonded to three equivalent Hf4+ and three equivalent W4+ atoms to form a mixture of edge and corner-sharing CHf3W3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1742018
title: Materials Data on BaOsO9 by Materials Project

description: BaOsO9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.12 Å. Os is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Os–O bond distances ranging from 1.77–2.04 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Ba and one O atom. The O–O bond length is 1.29 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. In the third O site, O is bonded in a water-like geometry to one Ba and one Os atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one Os atom. In the fifth O site, O is bonded in a distorted water-like geometry to one Ba and one Os atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one Os atom.
DOI: 10.17188/1742019
title: Materials Data on SiAg2S3 by Materials Project

description: Ag2SiS3 is Chalcostibite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.59–2.80 Å. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted AgS4 trigonal pyramids that share corners with five equivalent SiS4 tetrahedra and corners with two equivalent AgS4 trigonal pyramids. There are a spread of Ag–S bond distances ranging from 2.54–3.03 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with five equivalent AgS4 trigonal pyramids and an edgeedge with one SiS4 tetrahedra. There are two shorter (2.12 Å) and two longer (2.19 Å) Si–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ag1+ and one Si4+ atom to form distorted corner-sharing SSiAg3 tetrahedra. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Ag1+ and two equivalent Si4+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one Si4+ atom.
DOI: 10.17188/1742020
title: Materials Data on La2Mn(SeO)2 by Materials Project

description: La2Mn(SeO)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to two equivalent Se2- and four O2- atoms. There are one shorter (3.23 Å) and one longer (3.26 Å) La–Se bond lengths. There are a spread of La–O bond distances ranging from 2.38–2.47 Å. In the second La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.43 Å. In the third La3+ site, La3+ is bonded in a 3-coordinate geometry to three Se2- and three O2- atoms. There are one shorter (3.11 Å) and two longer (3.24 Å) La–Se bond lengths. There are a spread of La–O bond distances ranging from 2.36–2.39 Å. In the fourth La3+ site, La3+ is bonded in a 3-coordinate geometry to three Se2- and three O2- atoms. There are a spread of La–Se bond distances ranging from 3.18–3.35 Å. There are one shorter (2.33 Å) and two longer (2.38 Å) La–O bond lengths. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a distorted linear geometry to four Se2- and two O2- atoms. There are a spread of Mn–Se bond distances ranging from 2.83–2.97 Å. There are one shorter (2.04 Å) and one longer (2.06 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to four Se2- atoms to form corner-sharing MnSe4 tetrahedra. There are a spread of Mn–Se bond distances ranging from 2.59–2.64 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to six La3+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two La3+ and four Mn2+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Mn2+ atoms. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Mn2+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three La3+ and one Mn2+ atom to form OLa3Mn tetrahedra that share corners with four OLa3Mn tetrahedra and edges with two equivalent OLa4 tetrahedra. In the second O2- site, O2- is bonded to three La3+ and one Mn2+ atom to form OLa3Mn tetrahedra that share corners with four OLa3Mn tetrahedra and edges with two equivalent OLa4 tetrahedra. In the third O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with three OLa4 tetrahedra and edges with four OLa3Mn tetrahedra. In the fourth O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with three OLa4 tetrahedra and edges with four OLa3Mn tetrahedra.
DOI: 10.17188/1742021
title: Materials Data on Bi3Sb by Materials Project

description: BiBi2Sb is Molybdenite-like structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three bismuth molecules and three Bi2Sb sheets oriented in the (0, 0, 1) direction. In each Bi2Sb sheet, there are two inequivalent Bi1+ sites. In the first Bi1+ site, Bi1+ is bonded in a distorted T-shaped geometry to three equivalent Sb3- atoms. All Bi–Sb bond lengths are 3.04 Å. In the second Bi1+ site, Bi1+ is bonded in a 3-coordinate geometry to three equivalent Sb3- atoms. All Bi–Sb bond lengths are 3.52 Å. Sb3- is bonded to six Bi1+ atoms to form distorted edge-sharing SbBi6 octahedra.
DOI: 10.17188/1742022
title: Materials Data on Hf9W4S by Materials Project

description: Hf9W4S crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 1-coordinate geometry to four W and one S atom. There are a spread of Hf–W bond distances ranging from 2.89–3.09 Å. The Hf–S bond length is 2.68 Å. In the second Hf site, Hf is bonded in a distorted T-shaped geometry to two equivalent W and one S atom. Both Hf–W bond lengths are 2.91 Å. The Hf–S bond length is 3.14 Å. There are two inequivalent W sites. In the first W site, W is bonded in a 12-coordinate geometry to eight Hf and four W atoms. There are two shorter (2.72 Å) and two longer (2.89 Å) W–W bond lengths. In the second W site, W is bonded to six equivalent Hf and six equivalent W atoms to form face-sharing WHf6W6 cuboctahedra. S is bonded in a 6-coordinate geometry to nine Hf atoms.
DOI: 10.17188/1742024
title: Materials Data on Li2Co3TeO8 by Materials Project

description: Li2Co3TeO8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent TeO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 10–15°. There are four shorter (2.21 Å) and two longer (2.28 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent TeO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 9–17°. There are a spread of Li–O bond distances ranging from 2.10–2.24 Å. There are three inequivalent Co+3.33+ sites. In the first Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with two equivalent TeO6 octahedra, edges with four LiO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–2.15 Å. In the second Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent TeO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 9–17°. There are a spread of Co–O bond distances ranging from 2.10–2.13 Å. In the third Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent TeO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 10–15°. There are a spread of Co–O bond distances ranging from 1.96–2.14 Å. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share edges with four LiO6 octahedra and edges with six CoO6 octahedra. There are a spread of Te–O bond distances ranging from 1.93–1.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and three Co+3.33+ atoms to form OLi2Co3 square pyramids that share corners with five equivalent OLi2Co3 square pyramids and edges with four equivalent OLi2Co2Te square pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Te4+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Te4+ atom. In the fourth O2- site, O2- is bonded to two Li1+, two Co+3.33+, and one Te4+ atom to form OLi2Co2Te square pyramids that share corners with five equivalent OLi2Co2Te square pyramids and edges with four equivalent OLi2Co3 square pyramids.
DOI: 10.17188/1742025
title: Materials Data on LiVCo3(PO4)6 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: 10.17188/1742026
title: Materials Data on Yb3Cd by Materials Project

description: Yb3Cd is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Yb is bonded to eight equivalent Yb and four equivalent Cd atoms to form distorted YbYb8Cd4 cuboctahedra that share corners with twelve equivalent YbYb8Cd4 cuboctahedra, edges with eight equivalent CdYb12 cuboctahedra, edges with sixteen equivalent YbYb8Cd4 cuboctahedra, faces with four equivalent CdYb12 cuboctahedra, and faces with fourteen equivalent YbYb8Cd4 cuboctahedra. All Yb–Yb bond lengths are 3.60 Å. All Yb–Cd bond lengths are 3.60 Å. Cd is bonded to twelve equivalent Yb atoms to form CdYb12 cuboctahedra that share corners with twelve equivalent CdYb12 cuboctahedra, edges with twenty-four equivalent YbYb8Cd4 cuboctahedra, faces with six equivalent CdYb12 cuboctahedra, and faces with twelve equivalent YbYb8Cd4 cuboctahedra.
DOI: 10.17188/1742027
title: Materials Data on Li4MnP6(H4O11)2 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: 10.17188/1742028
title: Materials Data on Ba5(SnN3)2 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: 10.17188/1742029
title: Materials Data on CdMoPO6 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: 10.17188/1742030
title: Materials Data on H2CO by Materials Project

description: CH2O crystallizes in the orthorhombic C222_1 space group. The structure is one-dimensional and consists of two CH2O ribbons oriented in the (0, 0, 1) direction. there are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded to two equivalent H and two equivalent O2- atoms to form corner-sharing CH2O2 tetrahedra. Both C–H bond lengths are 1.10 Å. Both C–O bond lengths are 1.42 Å. In the second C2+ site, C2+ is bonded to two equivalent H and two equivalent O2- atoms to form corner-sharing CH2O2 tetrahedra. Both C–H bond lengths are 1.10 Å. Both C–O bond lengths are 1.42 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one C2+ atom. In the second H site, H is bonded in a single-bond geometry to one C2+ atom. O2- is bonded in a water-like geometry to two C2+ atoms.
DOI: 10.17188/1742031
title: Materials Data on Li2U(MoO5)2 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: 10.17188/1742032
title: Materials Data on Nb by Materials Project

description: Nb is beta Plutonium-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Nb sites. In the first Nb site, Nb is bonded in a 1-coordinate geometry to thirteen Nb atoms. There are a spread of Nb–Nb bond distances ranging from 2.66–3.45 Å. In the second Nb site, Nb is bonded in a 1-coordinate geometry to twelve Nb atoms. There are a spread of Nb–Nb bond distances ranging from 2.66–3.31 Å. In the third Nb site, Nb is bonded in a 1-coordinate geometry to fourteen Nb atoms. There are a spread of Nb–Nb bond distances ranging from 2.68–3.44 Å. In the fourth Nb site, Nb is bonded in a 1-coordinate geometry to fourteen Nb atoms. There are a spread of Nb–Nb bond distances ranging from 2.96–3.35 Å. In the fifth Nb site, Nb is bonded in a 1-coordinate geometry to thirteen Nb atoms. There are a spread of Nb–Nb bond distances ranging from 2.64–3.38 Å. In the sixth Nb site, Nb is bonded in a 1-coordinate geometry to eleven Nb atoms. There are a spread of Nb–Nb bond distances ranging from 2.88–3.16 Å. In the seventh Nb site, Nb is bonded in a 1-coordinate geometry to thirteen Nb atoms. There are a spread of Nb–Nb bond distances ranging from 2.71–3.12 Å. In the eighth Nb site, Nb is bonded to twelve Nb atoms to form a mixture of corner and face-sharing NbNb12 cuboctahedra. There are a spread of Nb–Nb bond distances ranging from 2.68–3.14 Å. In the ninth Nb site, Nb is bonded to twelve Nb atoms to form a mixture of corner and face-sharing NbNb12 cuboctahedra. There are a spread of Nb–Nb bond distances ranging from 2.82–2.92 Å. In the tenth Nb site, Nb is bonded in a 1-coordinate geometry to twelve Nb atoms. There are one shorter (2.88 Å) and one longer (3.14 Å) Nb–Nb bond lengths. In the eleventh Nb site, Nb is bonded in a 10-coordinate geometry to eleven Nb atoms. The Nb–Nb bond length is 2.68 Å. In the twelfth Nb site, Nb is bonded in a 10-coordinate geometry to eleven Nb atoms.
DOI: 10.17188/1742033
title: Materials Data on Co3(OF2)2 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: 10.17188/1742034
title: Materials Data on LiC2N3 by Materials Project

description: LiC2N3 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six N3- atoms to form edge-sharing LiN6 octahedra. There are a spread of Li–N bond distances ranging from 2.27–2.34 Å. In the second Li1+ site, Li1+ is bonded to four N3- atoms to form edge-sharing LiN4 tetrahedra. There are two shorter (2.06 Å) and two longer (2.09 Å) Li–N bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted T-shaped geometry to two Li1+ and one C4+ atom. In the second N3- site, N3- is bonded in a trigonal planar geometry to one Li1+ and two C4+ atoms. In the third N3- site, N3- is bonded in a 3-coordinate geometry to two Li1+ and one C4+ atom.