cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1732070
title: Materials Data on Li5Mn2CoO8 by Materials Project

description: Li5Mn2CoO8 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Li–O bond distances ranging from 2.04–2.24 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent CoO6 octahedra, corners with three equivalent MnO6 octahedra, an edgeedge with one CoO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.09–2.23 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are four shorter (2.04 Å) and two longer (2.16 Å) Li–O bond lengths. Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Mn–O bond distances ranging from 1.93–1.96 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are four shorter (1.93 Å) and two longer (2.15 Å) Co–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co2+ atom to form a mixture of corner and edge-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co2+ atom to form a mixture of corner and edge-sharing OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co2+ atom to form a mixture of corner and edge-sharing OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fourth O2- site, O2- is bonded to four Li1+ and two equivalent Mn+4.50+ atoms to form a mixture of corner and edge-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°.
DOI: 10.17188/1732071
title: Materials Data on Li2TiNi2O5 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: 10.17188/1732072
title: Materials Data on Tb5BiPt2 by Materials Project

description: Tb5Pt2Bi crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to four equivalent Pt and two equivalent Bi atoms to form distorted corner-sharing TbBi2Pt4 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. All Tb–Pt bond lengths are 3.04 Å. Both Tb–Bi bond lengths are 3.47 Å. In the second Tb site, Tb is bonded in a 5-coordinate geometry to three equivalent Pt and two equivalent Bi atoms. There are one shorter (2.96 Å) and two longer (2.99 Å) Tb–Pt bond lengths. Both Tb–Bi bond lengths are 3.36 Å. Pt is bonded in a 8-coordinate geometry to eight Tb atoms. Bi is bonded in a distorted q6 geometry to ten Tb atoms.
DOI: 10.17188/1732073
title: Materials Data on Ba2P7Br by Materials Project

description: Ba2P7Br crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to seven P+0.43- and four equivalent Br1- atoms. There are a spread of Ba–P bond distances ranging from 3.41–3.51 Å. There are a spread of Ba–Br bond distances ranging from 3.39–3.74 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to eight P+0.43- and one Br1- atom. There are a spread of Ba–P bond distances ranging from 3.35–3.59 Å. The Ba–Br bond length is 3.38 Å. There are five inequivalent P+0.43- sites. In the first P+0.43- site, P+0.43- is bonded in a 4-coordinate geometry to one Ba2+ and three P+0.43- atoms. There are one shorter (2.16 Å) and two longer (2.24 Å) P–P bond lengths. In the second P+0.43- site, P+0.43- is bonded to one Ba2+ and three P+0.43- atoms to form corner-sharing PBaP3 tetrahedra. There are two shorter (2.18 Å) and one longer (2.19 Å) P–P bond lengths. In the third P+0.43- site, P+0.43- is bonded to three equivalent Ba2+ and two P+0.43- atoms to form a mixture of distorted edge and corner-sharing PBa3P2 square pyramids. In the fourth P+0.43- site, P+0.43- is bonded to three Ba2+ and two P+0.43- atoms to form PBa3P2 trigonal bipyramids that share corners with two equivalent PBa3P2 square pyramids, corners with two equivalent PBaP3 tetrahedra, corners with two equivalent PBa3P2 trigonal bipyramids, an edgeedge with one PBa3P2 square pyramid, and edges with three equivalent PBa3P2 trigonal bipyramids. The P–P bond length is 2.15 Å. In the fifth P+0.43- site, P+0.43- is bonded in a 5-coordinate geometry to two Ba2+ and three P+0.43- atoms. The P–P bond length is 2.36 Å. Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms.
DOI: 10.17188/1732074
title: Materials Data on CaMgZn2 by Materials Project

description: CaMgZn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CaMgZn2 ribbons oriented in the (0, 1, 0) direction. Ca is bonded in a linear geometry to two equivalent Zn atoms. Both Ca–Zn bond lengths are 3.36 Å. Mg is bonded in a linear geometry to two equivalent Zn atoms. Both Mg–Zn bond lengths are 3.03 Å. Zn is bonded in a linear geometry to one Ca and one Mg atom.
DOI: 10.17188/1732075
title: Materials Data on ScSe3(NO4)3 by Materials Project

description: (Sc(SeO4)3)2(N2)3 crystallizes in the trigonal R3 space group. The structure is one-dimensional and consists of eighteen ammonia molecules and three Sc(SeO4)3 ribbons oriented in the (0, 0, 1) direction. In each Sc(SeO4)3 ribbon, there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six SeO4 tetrahedra. There are three shorter (2.09 Å) and three longer (2.10 Å) Sc–O bond lengths. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six SeO4 tetrahedra. All Sc–O bond lengths are 2.10 Å. There are two inequivalent Se2+ sites. In the first Se2+ site, Se2+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two ScO6 octahedra. The corner-sharing octahedra tilt angles range from 36–37°. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. In the second Se2+ site, Se2+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two ScO6 octahedra. The corner-sharing octahedra tilt angles range from 36–37°. There is one shorter (1.67 Å) and three longer (1.68 Å) Se–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se2+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se2+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se2+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Se2+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se2+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se2+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Se2+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Se2+ atom.
DOI: 10.17188/1732076
title: Materials Data on Na2LiIrF6 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: 10.17188/1732077
title: Materials Data on K3Th by Materials Project

description: K3Th is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to eight K and four equivalent Th atoms to form distorted KK8Th4 cuboctahedra that share corners with twelve equivalent KK8Th4 cuboctahedra, edges with eight equivalent KK8Th4 cuboctahedra, edges with eight equivalent ThK12 cuboctahedra, faces with four equivalent ThK12 cuboctahedra, and faces with ten equivalent KK8Th4 cuboctahedra. There are four shorter (3.98 Å) and four longer (4.36 Å) K–K bond lengths. All K–Th bond lengths are 4.36 Å. In the second K site, K is bonded in a square co-planar geometry to eight equivalent K and four equivalent Th atoms. All K–Th bond lengths are 3.98 Å. Th is bonded to twelve K atoms to form ThK12 cuboctahedra that share corners with four equivalent ThK12 cuboctahedra, edges with eight equivalent ThK12 cuboctahedra, edges with sixteen equivalent KK8Th4 cuboctahedra, faces with four equivalent ThK12 cuboctahedra, and faces with eight equivalent KK8Th4 cuboctahedra.
DOI: 10.17188/1732078
title: Materials Data on HoGaAu by Materials Project

description: HoAuGa crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to six equivalent Au and six equivalent Ga atoms. There are a spread of Ho–Au bond distances ranging from 3.05–3.23 Å. There are a spread of Ho–Ga bond distances ranging from 3.12–3.27 Å. Au is bonded in a 2-coordinate geometry to six equivalent Ho, one Au, and three equivalent Ga atoms. The Au–Au bond length is 2.84 Å. There are two shorter (2.60 Å) and one longer (2.90 Å) Au–Ga bond lengths. Ga is bonded in a 10-coordinate geometry to six equivalent Ho, three equivalent Au, and one Ga atom. The Ga–Ga bond length is 2.57 Å.
DOI: 10.17188/1732079
title: Materials Data on Li6Mn(OF)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: 10.17188/1732080
title: Materials Data on Li8TiMn3(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: 10.17188/1732081
title: Materials Data on H6C3(NO)2 by Materials Project

description: C3H6(NO)2 is beta Np structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four methylenediformamide molecules. there are three inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a trigonal planar geometry to one N3-, one H1+, and one O2- atom. The C–N bond length is 1.34 Å. The C–H bond length is 1.11 Å. The C–O bond length is 1.25 Å. In the second C+1.33+ site, C+1.33+ is bonded in a trigonal planar geometry to one N3-, one H1+, and one O2- atom. The C–N bond length is 1.34 Å. The C–H bond length is 1.11 Å. The C–O bond length is 1.25 Å. In the third C+1.33+ site, C+1.33+ is bonded in a tetrahedral geometry to two N3- and two H1+ atoms. Both C–N bond lengths are 1.46 Å. Both C–H bond lengths are 1.10 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two C+1.33+ and one H1+ atom. The N–H bond length is 1.04 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to two C+1.33+ and one H1+ atom. The N–H bond length is 1.04 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom.
DOI: 10.17188/1732082
title: Materials Data on MgIn2 by Materials Project

description: MgIn2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mg is bonded to six In atoms to form distorted MgIn6 cuboctahedra that share corners with six equivalent MgIn6 cuboctahedra, corners with six equivalent InIn12 cuboctahedra, edges with six equivalent MgIn6 cuboctahedra, a faceface with one MgIn6 cuboctahedra, and a faceface with one InIn12 cuboctahedra. There are three shorter (3.18 Å) and three longer (3.20 Å) Mg–In bond lengths. There are three inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to three equivalent Mg and three equivalent In atoms. All In–In bond lengths are 3.48 Å. In the second In site, In is bonded to twelve In atoms to form InIn12 cuboctahedra that share corners with six equivalent InIn12 cuboctahedra, corners with twelve equivalent MgIn6 cuboctahedra, edges with six equivalent InIn12 cuboctahedra, faces with two equivalent MgIn6 cuboctahedra, and faces with six equivalent InIn12 cuboctahedra. All In–In bond lengths are 3.33 Å. In the third In site, In is bonded to six equivalent Mg atoms to form distorted edge-sharing InMg6 cuboctahedra.
DOI: 10.17188/1732083
title: Materials Data on Sr by Materials Project

description: Sr is alpha Samarium structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve Sr atoms to form a mixture of edge, corner, and face-sharing SrSr12 cuboctahedra. All Sr–Sr bond lengths are 4.25 Å. In the second Sr site, Sr is bonded to twelve Sr atoms to form a mixture of edge, corner, and face-sharing SrSr12 cuboctahedra. There are six shorter (4.25 Å) and three longer (4.27 Å) Sr–Sr bond lengths. In the third Sr site, Sr is bonded to twelve Sr atoms to form a mixture of edge, corner, and face-sharing SrSr12 cuboctahedra. There are nine shorter (4.25 Å) and three longer (4.27 Å) Sr–Sr bond lengths.
DOI: 10.17188/1732084
title: Materials Data on CeP3 by Materials Project

description: CeP3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ce3+ is bonded to twelve equivalent P1- atoms to form a mixture of distorted corner and face-sharing CeP12 cuboctahedra. There are six shorter (2.81 Å) and six longer (3.18 Å) Ce–P bond lengths. P1- is bonded in a 6-coordinate geometry to four equivalent Ce3+ and two equivalent P1- atoms. Both P–P bond lengths are 2.54 Å.
DOI: 10.17188/1732085
title: Materials Data on TcC4NO4 by Materials Project

description: (TcCO4)2C4NC2N crystallizes in the orthorhombic P2_12_12 space group. The structure is zero-dimensional and consists of two n-methyl methanimine molecules, two C4N clusters, and four TcCO4 clusters. In each C4N cluster, there are two inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.70 Å. In the second C+3.50+ site, C+3.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.38 Å. N3- is bonded in a 2-coordinate geometry to four C+3.50+ atoms. In each TcCO4 cluster, Tc3- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Tc–O bond distances ranging from 1.71–1.91 Å. C+3.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Tc3- atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Tc3- and one C+3.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Tc3- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Tc3- atom.
DOI: 10.17188/1732087
title: Materials Data on Li4Nb2Co3Sb3O16 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: 10.17188/1732088
title: Materials Data on Sm2Nb2S7O30 by Materials Project

description: Sm2Nb2S7O30 crystallizes in the tetragonal P-42_1m 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 2.36–2.50 Å. Nb is bonded to six O atoms to form NbO6 octahedra that share corners with five SO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.78–2.19 Å. There are three inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There is two shorter (1.47 Å) and two longer (1.49 Å) S–O bond length. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of S–O bond distances ranging from 1.45–1.51 Å. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one Sm and one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a distorted linear geometry to one Sm and one S atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Sm and one S atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Nb and one S atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Nb and one S atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Sm and one S atom. In the eighth O site, O is bonded in a distorted linear geometry to one Sm and one Nb atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Sm and one S atom. In the tenth O site, O is bonded in a distorted linear geometry to one Nb and one S atom.
DOI: 10.17188/1732089
title: Materials Data on Cr2ReW by Materials Project

description: WCr2Re crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two WCr2Re ribbons oriented in the (0, 1, 0) direction. W is bonded in a linear geometry to two equivalent Cr atoms. Both W–Cr bond lengths are 2.83 Å. Cr is bonded in a linear geometry to one W and one Re atom. The Cr–Re bond length is 2.27 Å. Re is bonded in a linear geometry to two equivalent Cr atoms.
DOI: 10.17188/1732090
title: Materials Data on NdYCo14B by Materials Project

description: NdYCo14B is beta Uranium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Nd is bonded in a 11-coordinate geometry to sixteen Co and one B atom. There are a spread of Nd–Co bond distances ranging from 2.97–3.31 Å. The Nd–B bond length is 2.85 Å. Y is bonded in a 12-coordinate geometry to sixteen Co and two equivalent B atoms. There are a spread of Y–Co bond distances ranging from 2.92–3.22 Å. Both Y–B bond lengths are 3.11 Å. There are six inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Nd, one Y, and nine Co atoms to form a mixture of distorted edge, face, and corner-sharing CoNd2YCo9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.33–2.71 Å. In the second Co site, Co is bonded in a distorted single-bond geometry to one Nd, one Y, seven Co, and one B atom. There are a spread of Co–Co bond distances ranging from 2.41–2.69 Å. The Co–B bond length is 2.04 Å. In the third Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Y, four Co, and two equivalent B atoms. Both Co–Co bond lengths are 2.69 Å. Both Co–B bond lengths are 2.02 Å. In the fourth Co site, Co is bonded in a 2-coordinate geometry to one Nd, one Y, and twelve Co atoms. There are two shorter (2.57 Å) and two longer (2.59 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded to two equivalent Nd, two equivalent Y, and eight Co atoms to form a mixture of face and corner-sharing CoNd2Y2Co8 cuboctahedra. All Co–Co bond lengths are 2.43 Å. In the sixth Co site, Co is bonded to one Nd, one Y, and ten Co atoms to form a mixture of distorted edge, face, and corner-sharing CoNdYCo10 cuboctahedra. There are two shorter (2.45 Å) and one longer (2.50 Å) Co–Co bond lengths. B is bonded in a 6-coordinate geometry to one Nd, two equivalent Y, and six Co atoms.