cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1696661
title: Materials Data on TiCo3(BO4)2 by Materials Project

description: TiCo3(BO4)2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three CoO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–60°. There are a spread of Ti–O bond distances ranging from 1.82–2.18 Å. There are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent TiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 60–63°. There are a spread of Co–O bond distances ranging from 2.02–2.20 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two equivalent CoO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–67°. There are a spread of Co–O bond distances ranging from 2.05–2.18 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three CoO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 63–67°. There are a spread of Co–O bond distances ranging from 2.05–2.21 Å. There are two inequivalent B3+ sites. In the first 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 1.35–1.44 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 1.37–1.42 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ti4+ and two Co2+ atoms to form distorted OTi2Co2 trigonal pyramids that share corners with two equivalent OTi2Co2 trigonal pyramids and edges with two equivalent OTiCo3 tetrahedra. In the second O2- site, O2- is bonded to one Ti4+ and three Co2+ atoms to form distorted OTiCo3 tetrahedra that share corners with two equivalent OTiCo3 tetrahedra and edges with two equivalent OTi2Co2 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+, one Co2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co2+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co2+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ti4+, two equivalent Co2+, and one B3+ atom.
DOI: 10.17188/1696662
title: Materials Data on ScNi3 by Materials Project

description: ScNi3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc is bonded to twelve Ni atoms to form ScNi12 cuboctahedra that share corners with six equivalent ScNi12 cuboctahedra, corners with twelve NiSc4Ni8 cuboctahedra, edges with eighteen NiSc4Ni8 cuboctahedra, faces with eight equivalent ScNi12 cuboctahedra, and faces with twelve NiSc4Ni8 cuboctahedra. There are six shorter (2.65 Å) and six longer (2.66 Å) Sc–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Sc and eight Ni atoms to form distorted NiSc4Ni8 cuboctahedra that share corners with four equivalent ScNi12 cuboctahedra, corners with fourteen equivalent NiSc4Ni8 cuboctahedra, edges with six equivalent ScNi12 cuboctahedra, edges with twelve NiSc4Ni8 cuboctahedra, faces with four equivalent ScNi12 cuboctahedra, and faces with sixteen NiSc4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.51–2.79 Å. In the second Ni site, Ni is bonded to four equivalent Sc and eight equivalent Ni atoms to form distorted NiSc4Ni8 cuboctahedra that share corners with four equivalent ScNi12 cuboctahedra, corners with fourteen NiSc4Ni8 cuboctahedra, edges with six equivalent ScNi12 cuboctahedra, edges with twelve equivalent NiSc4Ni8 cuboctahedra, faces with four equivalent ScNi12 cuboctahedra, and faces with sixteen NiSc4Ni8 cuboctahedra.
DOI: 10.17188/1696663
title: Materials Data on H18Se3(NO3)4 by Materials Project

description: (NH3)2(N2H)2H2(HNO2)2(H2O)4(H3SeO3)4(H2SeO2)2 is Magnesium tetraboride-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ammonia molecules; two diazene molecules; two hydrogen molecules; two hydroxylamine, n-hydroxy- molecules; four water molecules; two H2SeO2 clusters; and two H3SeO3 clusters. In each H2SeO2 cluster, there are two 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Se2- atom. The H–Se bond length is 1.53 Å. Se2- is bonded in a trigonal non-coplanar geometry to one H1+ and two O2- atoms. There is one shorter (1.66 Å) and one longer (1.85 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Se2- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Se2- atom. In each H3SeO3 cluster, there are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.48 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 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 Se2- atom. The H–Se bond length is 1.52 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one H1+ and two O2- atoms. There is one shorter (1.69 Å) and one longer (1.80 Å) Se–O bond length. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.64–1.83 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se2- atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se2- atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one Se2- atom.
DOI: 10.17188/1696664
title: Materials Data on CdH20N6OF2 by Materials Project

description: Cd(NH3)6H2OF2 crystallizes in the trigonal P3_121 space group. The structure is zero-dimensional and consists of six hydrofluoric acid molecules, three water molecules, and three Cd(NH3)6 clusters. In each Cd(NH3)6 cluster, Cd2+ is bonded in an octahedral geometry to six N3- atoms. There are two shorter (2.38 Å) and four longer (2.43 Å) Cd–N bond lengths. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Cd2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Cd2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Cd2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are nine 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 N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1696666
title: Materials Data on Li2Cr(Si2O5)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: 10.17188/1696667
title: Materials Data on Na4MnO4 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: 10.17188/1696669
title: Materials Data on BaVSeS2 by Materials Project

description: BaVSeS2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to four Se2- and eight S2- atoms to form BaSe4S8 cuboctahedra that share corners with six equivalent BaSe4S8 cuboctahedra, corners with six equivalent VSe2S4 octahedra, faces with eight BaSe4S8 cuboctahedra, and faces with six equivalent VSe2S4 octahedra. The corner-sharing octahedra tilt angles range from 12–18°. All Ba–Se bond lengths are 3.47 Å. There are a spread of Ba–S bond distances ranging from 3.38–3.54 Å. In the second Ba2+ site, Ba2+ is bonded to four Se2- and eight S2- atoms to form BaSe4S8 cuboctahedra that share corners with six equivalent BaSe4S8 cuboctahedra, corners with six equivalent VSe2S4 octahedra, faces with eight BaSe4S8 cuboctahedra, and faces with six equivalent VSe2S4 octahedra. The corner-sharing octahedra tilt angles range from 21–22°. There are a spread of Ba–Se bond distances ranging from 3.42–3.51 Å. There are a spread of Ba–S bond distances ranging from 3.49–3.52 Å. V4+ is bonded to two Se2- and four S2- atoms to form VSe2S4 octahedra that share corners with six BaSe4S8 cuboctahedra, faces with six BaSe4S8 cuboctahedra, and faces with two equivalent VSe2S4 octahedra. There are one shorter (2.61 Å) and one longer (2.62 Å) V–Se bond lengths. There are three shorter (2.34 Å) and one longer (2.38 Å) V–S bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent V4+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent V4+ atoms. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to four Ba2+ and two equivalent V4+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent V4+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent V4+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent V4+ atoms.
DOI: 10.17188/1696670
title: Materials Data on Os(SeBr6)2 by Materials Project

description: OsSe2Br12 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two OsSe2Br12 clusters. Os8+ is bonded to six Br1- atoms to form OsBr6 octahedra that share faces with two equivalent SeBr6 octahedra. All Os–Br bond lengths are 2.50 Å. Se2+ is bonded to six Br1- atoms to form distorted SeBr6 octahedra that share a faceface with one OsBr6 octahedra. There are a spread of Se–Br bond distances ranging from 2.41–2.98 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Os8+ and one Se2+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Se2+ atom. In the third Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Os8+ and one Se2+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Se2+ atom.
DOI: 10.17188/1696671
title: Materials Data on Na3PCO11 by Materials Project

description: Na3CPO11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, a cornercorner with one NaO5 trigonal bipyramid, and an edgeedge with one NaO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 37°. There are a spread of Na–O bond distances ranging from 2.37–2.84 Å. In the second Na site, Na is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.29–2.87 Å. In the third Na site, Na is bonded to five O atoms to form a mixture of distorted edge and corner-sharing NaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 73°. There are a spread of Na–O bond distances ranging from 2.34–2.64 Å. C is bonded in a linear geometry to two O atoms. Both C–O bond lengths are 1.17 Å. P is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.49 Å) and one longer (1.50 Å) P–O bond length. There are eleven inequivalent O sites. In the first O site, O is bonded in an L-shaped geometry to one Na and one O atom. The O–O bond length is 1.25 Å. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one C atom. In the third O site, O is bonded in a distorted L-shaped geometry to one Na and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Na and one C atom. In the fifth O site, O is bonded in a distorted T-shaped geometry to three Na atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to one Na and one O atom. In the seventh O site, O is bonded in a water-like geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the eighth O site, O is bonded in a distorted trigonal pyramidal geometry to three Na and one P atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Na and one P atom. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Na atoms. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Na and one O atom.
DOI: 10.17188/1696672
title: Materials Data on Cr3B7ClO13 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: 10.17188/1696673
title: Materials Data on ReN2 by Materials Project

description: ReN2 is Hausmannite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Re6+ is bonded to six N3- atoms to form ReN6 octahedra that share corners with four equivalent ReN6 octahedra, corners with three equivalent NRe3N tetrahedra, and edges with four equivalent ReN6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Re–N bond distances ranging from 2.07–2.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Re6+ and one N3- atom. The N–N bond length is 1.40 Å. In the second N3- site, N3- is bonded to three equivalent Re6+ and one N3- atom to form NRe3N tetrahedra that share corners with three equivalent ReN6 octahedra and corners with six equivalent NRe3N tetrahedra. The corner-sharing octahedra tilt angles range from 38–55°.
DOI: 10.17188/1696674
title: Materials Data on Na2LiFePCO7 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: 10.17188/1696675
title: Materials Data on LaCrO4 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: 10.17188/1696676
title: Materials Data on CuH2CN2Cl by Materials Project

description: CuClCN2H2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four amino(methylidyne)azanium molecules and two CuCl ribbons oriented in the (1, 0, 0) direction. In each CuCl ribbon, Cu1+ is bonded in a distorted T-shaped geometry to three equivalent Cl1- atoms. There are two shorter (2.17 Å) and one longer (2.66 Å) Cu–Cl bond lengths. Cl1- is bonded in a distorted T-shaped geometry to three equivalent Cu1+ atoms.
DOI: 10.17188/1696677
title: Materials Data on CrMoAs2 by Materials Project

description: MoCrAs2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Mo3+ is bonded to six As3- atoms to form distorted MoAs6 octahedra that share corners with four equivalent MoAs6 octahedra, corners with eight equivalent CrAs6 pentagonal pyramids, edges with two equivalent MoAs6 octahedra, edges with four equivalent CrAs6 pentagonal pyramids, and faces with two equivalent MoAs6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Mo–As bond distances ranging from 2.54–2.71 Å. Cr3+ is bonded to six As3- atoms to form distorted CrAs6 pentagonal pyramids that share corners with eight equivalent MoAs6 octahedra, corners with four equivalent CrAs6 pentagonal pyramids, edges with four equivalent MoAs6 octahedra, edges with two equivalent CrAs6 pentagonal pyramids, and faces with two equivalent CrAs6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Cr–As bond distances ranging from 2.43–2.64 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 4-coordinate geometry to two equivalent Mo3+ and four equivalent Cr3+ atoms. In the second As3- site, As3- is bonded in a 1-coordinate geometry to four equivalent Mo3+ and two equivalent Cr3+ atoms.
DOI: 10.17188/1696678
title: Materials Data on SmTiNbBi2O9 by Materials Project

description: SmTiNbBi2O9 is Esseneite-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.34–2.56 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with five equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 25–38°. There are a spread of Ti–O bond distances ranging from 1.80–2.25 Å. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with five equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–38°. There are a spread of Nb–O bond distances ranging from 1.89–2.20 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.71 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.75 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and two Bi3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Sm3+, one Ti4+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sm3+, one Ti4+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Sm3+, one Ti4+, and one Nb5+ atom. In the sixth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the seventh O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sm3+, one Ti4+, and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sm3+, one Ti4+, and one Nb5+ atom.