cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1665219
title: Materials Data on KBa2(BiO3)3 by Materials Project

description: KBa2(BiO3)3 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with six equivalent KO12 cuboctahedra, corners with six equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight BiO6 octahedra. There are six shorter (3.09 Å) and six longer (3.19 Å) K–O bond lengths. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with three equivalent KO12 cuboctahedra, corners with nine equivalent BaO12 cuboctahedra, faces with three equivalent KO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.01–3.10 Å. There are two inequivalent Bi+4.33+ sites. In the first Bi+4.33+ site, Bi+4.33+ is bonded to six equivalent O2- atoms to form BiO6 octahedra that share corners with six equivalent BiO6 octahedra, faces with two equivalent KO12 cuboctahedra, and faces with six equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 6°. All Bi–O bond lengths are 2.18 Å. In the second Bi+4.33+ site, Bi+4.33+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six BiO6 octahedra, faces with three equivalent KO12 cuboctahedra, and faces with five equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are three shorter (2.18 Å) and three longer (2.22 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one K1+, three equivalent Ba2+, and two Bi+4.33+ atoms. In the second O2- site, O2- is bonded to two equivalent K1+, two equivalent Ba2+, and two equivalent Bi+4.33+ atoms to form a mixture of distorted corner and face-sharing OK2Ba2Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1665220
title: Materials Data on Li4V3Cu3(TeO8)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: 10.17188/1665221
title: Materials Data on Mg11Mn2O13 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: 10.17188/1665222
title: Materials Data on Li2Mn2F7 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: 10.17188/1665224
title: Materials Data on Dy3Si3Ni by Materials Project

description: Dy3NiSi3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are three inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Dy–Si bond distances ranging from 2.95–3.11 Å. In the second Dy3+ site, Dy3+ is bonded to five Si4- atoms to form a mixture of distorted corner and edge-sharing DySi5 trigonal bipyramids. There are four shorter (2.96 Å) and one longer (3.07 Å) Dy–Si bond lengths. In the third Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Dy–Si bond distances ranging from 3.05–3.25 Å. Ni3+ is bonded in a trigonal planar geometry to three Si4- atoms. There are one shorter (2.22 Å) and two longer (2.34 Å) Ni–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Dy3+ and two equivalent Ni3+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Dy3+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.46 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to six Dy3+, one Ni3+, and two equivalent Si4- atoms.
DOI: 10.17188/1665225
title: Materials Data on LaPRh by Materials Project

description: LaRhP is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. La is bonded to six Rh and six equivalent P atoms to form a mixture of edge and face-sharing LaP6Rh6 cuboctahedra. There are two shorter (3.16 Å) and four longer (3.18 Å) La–Rh bond lengths. There are four shorter (3.15 Å) and two longer (3.22 Å) La–P bond lengths. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to six equivalent La and three equivalent P atoms. All Rh–P bond lengths are 2.40 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six equivalent La and three equivalent P atoms. All Rh–P bond lengths are 2.40 Å. In the third Rh site, Rh is bonded in a 9-coordinate geometry to six equivalent La and three equivalent P atoms. There are two shorter (3.16 Å) and four longer (3.18 Å) Rh–La bond lengths. All Rh–P bond lengths are 2.40 Å. P is bonded in a 9-coordinate geometry to six equivalent La and three Rh atoms.
DOI: 10.17188/1665226
title: Materials Data on Hf9NiW4 by Materials Project

description: Hf9W4Ni 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 Ni atom. There are a spread of Hf–W bond distances ranging from 2.93–3.08 Å. The Hf–Ni bond length is 2.59 Å. In the second Hf site, Hf is bonded in a 2-coordinate geometry to two equivalent W atoms. Both Hf–W bond lengths are 2.91 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 (2.71 Å) and two longer (2.92 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. Ni is bonded in a 6-coordinate geometry to six equivalent Hf atoms.
DOI: 10.17188/1665227
title: Materials Data on LiV(CO3)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: 10.17188/1665228
title: Materials Data on MnP4 by Materials Project

description: MnP4 is Sylvanite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six P+0.50- atoms to form edge-sharing MnP6 octahedra. There are a spread of Mn–P bond distances ranging from 2.23–2.40 Å. In the second Mn2+ site, Mn2+ is bonded to six P+0.50- atoms to form edge-sharing MnP6 octahedra. There are a spread of Mn–P bond distances ranging from 2.21–2.32 Å. There are eight inequivalent P+0.50- sites. In the first P+0.50- site, P+0.50- is bonded in a 2-coordinate geometry to two Mn2+ and two P+0.50- atoms. Both P–P bond lengths are 2.24 Å. In the second P+0.50- site, P+0.50- is bonded in a 2-coordinate geometry to two Mn2+ and two P+0.50- atoms. The P–P bond length is 2.25 Å. In the third P+0.50- site, P+0.50- is bonded in a distorted single-bond geometry to one Mn2+ and three P+0.50- atoms. There are one shorter (2.20 Å) and one longer (2.23 Å) P–P bond lengths. In the fourth P+0.50- site, P+0.50- is bonded in a distorted single-bond geometry to one Mn2+ and three P+0.50- atoms. The P–P bond length is 2.24 Å. In the fifth P+0.50- site, P+0.50- is bonded in a 2-coordinate geometry to two Mn2+ and two P+0.50- atoms. There are one shorter (2.19 Å) and one longer (2.25 Å) P–P bond lengths. In the sixth P+0.50- site, P+0.50- is bonded in a 2-coordinate geometry to two Mn2+ and two P+0.50- atoms. The P–P bond length is 2.24 Å. In the seventh P+0.50- site, P+0.50- is bonded in a distorted single-bond geometry to one Mn2+ and three P+0.50- atoms. The P–P bond length is 2.27 Å. In the eighth P+0.50- site, P+0.50- is bonded in a distorted single-bond geometry to one Mn2+ and three P+0.50- atoms.
DOI: 10.17188/1665229
title: Materials Data on Ca5Pb3 by Materials Project

description: Ca5Pb3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six Pb atoms. There are a spread of Ca–Pb bond distances ranging from 3.39–3.41 Å. In the second Ca site, Ca is bonded in a 5-coordinate geometry to five Pb atoms. There are a spread of Ca–Pb bond distances ranging from 3.26–3.66 Å. In the third Ca site, Ca is bonded in a 5-coordinate geometry to five Pb atoms. There are a spread of Ca–Pb bond distances ranging from 3.27–3.66 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 9-coordinate geometry to nine Ca atoms. In the second Pb site, Pb is bonded in a 9-coordinate geometry to nine Ca atoms.
DOI: 10.17188/1665230
title: Materials Data on CrCN2 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: 10.17188/1665231
title: Materials Data on SrLa2Mn3O9 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: 10.17188/1665232
title: Materials Data on Pa3Hg by Materials Project

description: Pa3Hg is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pa is bonded to eight equivalent Pa and four equivalent Hg atoms to form distorted PaPa8Hg4 cuboctahedra that share corners with twelve equivalent PaPa8Hg4 cuboctahedra, edges with eight equivalent HgPa12 cuboctahedra, edges with sixteen equivalent PaPa8Hg4 cuboctahedra, faces with four equivalent HgPa12 cuboctahedra, and faces with fourteen equivalent PaPa8Hg4 cuboctahedra. All Pa–Pa bond lengths are 3.27 Å. All Pa–Hg bond lengths are 3.27 Å. Hg is bonded to twelve equivalent Pa atoms to form HgPa12 cuboctahedra that share corners with twelve equivalent HgPa12 cuboctahedra, edges with twenty-four equivalent PaPa8Hg4 cuboctahedra, faces with six equivalent HgPa12 cuboctahedra, and faces with twelve equivalent PaPa8Hg4 cuboctahedra.
DOI: 10.17188/1665233
title: Materials Data on SrCeScO4 by Materials Project

description: SrCeScO4 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.38–2.93 Å. Ce3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.24–2.89 Å. Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Sc–O bond distances ranging from 2.03–2.41 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Ce3+, and two equivalent Sc3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, two equivalent Ce3+, and one Sc3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, two equivalent Ce3+, and one Sc3+ atom.
DOI: 10.17188/1665234
title: Materials Data on RbU3TiTe9 by Materials Project

description: RbU3TiTe9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Rb1+ is bonded to twelve Te2- atoms to form distorted RbTe12 cuboctahedra that share corners with two equivalent RbTe12 cuboctahedra, corners with four equivalent TiTe6 octahedra, edges with two equivalent RbTe12 cuboctahedra, faces with two equivalent RbTe12 cuboctahedra, and faces with four equivalent TiTe6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Rb–Te bond distances ranging from 3.86–4.19 Å. There are three inequivalent U+4.33+ sites. In the first U+4.33+ site, U+4.33+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of U–Te bond distances ranging from 3.02–3.23 Å. In the second U+4.33+ site, U+4.33+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of U–Te bond distances ranging from 3.08–3.20 Å. In the third U+4.33+ site, U+4.33+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of U–Te bond distances ranging from 3.09–3.21 Å. Ti4+ is bonded to six Te2- atoms to form TiTe6 octahedra that share corners with four equivalent RbTe12 cuboctahedra, faces with four equivalent RbTe12 cuboctahedra, and faces with two equivalent TiTe6 octahedra. There are four shorter (2.83 Å) and two longer (2.84 Å) Ti–Te bond lengths. There are seven inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to one Rb1+, three U+4.33+, and two equivalent Te2- atoms. There are one shorter (3.03 Å) and one longer (3.08 Å) Te–Te bond lengths. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to one Rb1+, three U+4.33+, and two equivalent Te2- atoms. There are one shorter (3.03 Å) and one longer (3.08 Å) Te–Te bond lengths. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Rb1+, one U+4.33+, and two equivalent Ti4+ atoms. In the fourth Te2- site, Te2- is bonded to four U+4.33+ atoms to form a mixture of distorted edge and corner-sharing TeU4 trigonal pyramids. In the fifth Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Rb1+, one U+4.33+, and two equivalent Ti4+ atoms. In the sixth Te2- site, Te2- is bonded to four U+4.33+ atoms to form a mixture of distorted edge and corner-sharing TeU4 trigonal pyramids. In the seventh Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Rb1+, two equivalent U+4.33+, and two equivalent Ti4+ atoms.
DOI: 10.17188/1665237
title: Materials Data on Zr2TaN3 by Materials Project

description: Zr2TaN3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Zr2+ is bonded to six equivalent N3- atoms to form a mixture of distorted corner, edge, and face-sharing ZrN6 pentagonal pyramids. All Zr–N bond lengths are 2.19 Å. Ta5+ is bonded in a hexagonal planar geometry to six equivalent N3- atoms. All Ta–N bond lengths are 2.70 Å. N3- is bonded to four equivalent Zr2+ and two equivalent Ta5+ atoms to form a mixture of distorted corner, edge, and face-sharing NZr4Ta2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1665238
title: Materials Data on HoAgS2 by Materials Project

description: HoAgS2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing HoS6 octahedra. The corner-sharing octahedra tilt angles range from 16–21°. There are a spread of Ho–S bond distances ranging from 2.71–2.76 Å. In the second Ho3+ site, Ho3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing HoS6 octahedra. The corner-sharing octahedra tilt angles range from 16–22°. There are a spread of Ho–S bond distances ranging from 2.73–2.76 Å. In the third Ho3+ site, Ho3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing HoS6 octahedra. The corner-sharing octahedra tilt angles range from 16–22°. There are a spread of Ho–S bond distances ranging from 2.72–2.77 Å. In the fourth Ho3+ site, Ho3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing HoS6 octahedra. The corner-sharing octahedra tilt angles range from 15–21°. There are a spread of Ho–S bond distances ranging from 2.72–2.76 Å. There are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ag–S bond distances ranging from 2.48–3.59 Å. In the second Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Ag–S bond distances ranging from 2.47–3.33 Å. In the third Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Ag–S bond distances ranging from 2.49–3.31 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Ag–S bond distances ranging from 2.49–3.29 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three Ho3+ and three Ag1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three Ho3+ and three Ag1+ atoms. In the third S2- site, S2- is bonded to three Ho3+ and two Ag1+ atoms to form a mixture of distorted corner and edge-sharing SHo3Ag2 square pyramids. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three Ho3+ and three Ag1+ atoms. In the fifth S2- site, S2- is bonded to three Ho3+ and two Ag1+ atoms to form a mixture of distorted corner and edge-sharing SHo3Ag2 square pyramids. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to three Ho3+ and three Ag1+ atoms. In the seventh S2- site, S2- is bonded to three Ho3+ and two equivalent Ag1+ atoms to form a mixture of distorted corner and edge-sharing SHo3Ag2 square pyramids. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to three Ho3+ and three Ag1+ atoms.
DOI: 10.17188/1665240
title: Materials Data on Li3Mn4O8 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: 10.17188/1665241
title: Materials Data on Mg(BN3)2 by Materials Project

description: Mg(BN3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg2+ is bonded in an octahedral geometry to six equivalent N+1.33- atoms. All Mg–N bond lengths are 2.21 Å. B3+ is bonded in a 12-coordinate geometry to twelve equivalent N+1.33- atoms. All B–N bond lengths are 2.51 Å. N+1.33- is bonded in a distorted single-bond geometry to one Mg2+ and four equivalent B3+ atoms.
DOI: 10.17188/1665242
title: Materials Data on Ta2Ni3Ge by Materials Project

description: Ta2Ni3Ge is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ta is bonded in a 12-coordinate geometry to nine equivalent Ni and three equivalent Ge atoms. There are three shorter (2.75 Å) and six longer (2.86 Å) Ta–Ni bond lengths. All Ta–Ge bond lengths are 2.86 Å. Ni is bonded to six equivalent Ta, four equivalent Ni, and two equivalent Ge atoms to form NiTa6Ni4Ge2 cuboctahedra that share corners with four equivalent GeTa6Ni6 cuboctahedra, corners with fourteen equivalent NiTa6Ni4Ge2 cuboctahedra, edges with six equivalent NiTa6Ni4Ge2 cuboctahedra, faces with six equivalent GeTa6Ni6 cuboctahedra, and faces with twelve equivalent NiTa6Ni4Ge2 cuboctahedra. There are two shorter (2.38 Å) and two longer (2.52 Å) Ni–Ni bond lengths. Both Ni–Ge bond lengths are 2.42 Å. Ge is bonded to six equivalent Ta and six equivalent Ni atoms to form GeTa6Ni6 cuboctahedra that share corners with twelve equivalent NiTa6Ni4Ge2 cuboctahedra, edges with six equivalent GeTa6Ni6 cuboctahedra, faces with two equivalent GeTa6Ni6 cuboctahedra, and faces with eighteen equivalent NiTa6Ni4Ge2 cuboctahedra.
DOI: 10.17188/1665243
title: Materials Data on NaGd(WO4)2 by Materials Project

description: NaGd(WO4)2 is Zircon-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.50 Å) and four longer (2.54 Å) Na–O bond lengths. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.45 Å) Gd–O bond lengths. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All W–O bond lengths are 1.83 Å. In the second W6+ site, W6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All W–O bond lengths are 1.83 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Gd3+, and one W6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Gd3+, and one W6+ atom.
DOI: 10.17188/1665244
title: Materials Data on Li6Ti3V(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: 10.17188/1665245
title: Materials Data on CrSi7N10 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: 10.17188/1665246
title: Materials Data on V2P3O11 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: 10.17188/1665247
title: Materials Data on Li4Ti(Co4O9)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