cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1719683
title: Materials Data on Ti2MnNiO6 by Materials Project

description: Ti2MnNiO6 is Ilmenite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent NiO6 octahedra, corners with six equivalent MnO6 octahedra, edges with three equivalent TiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are three shorter (1.88 Å) and three longer (2.13 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with six equivalent NiO6 octahedra, edges with three equivalent TiO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–62°. There are three shorter (1.88 Å) and three longer (2.13 Å) Ti–O bond lengths. Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with nine TiO6 octahedra, edges with three equivalent NiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–62°. There are three shorter (2.13 Å) and three longer (2.26 Å) Mn–O bond lengths. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with nine TiO6 octahedra, edges with three equivalent MnO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are three shorter (2.08 Å) and three longer (2.15 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+, one Mn2+, and one Ni2+ atom. In the second O2- site, O2- is bonded to two Ti4+, one Mn2+, and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OTi2MnNi trigonal pyramids.
DOI: 10.17188/1719684
title: Materials Data on PO3 by Materials Project

description: PO3 is Copper structured and crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of four unii-3le9np06e7 molecules. there are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.51 Å) and two longer (1.61 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.51 Å) and two longer (1.61 Å) P–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one P atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two P atoms. In the third O site, O is bonded in a single-bond geometry to one P atom. In the fourth O site, O is bonded in a single-bond geometry to one P atom.
DOI: 10.17188/1719685
title: Materials Data on Mn4Ga3Co8Ge by Materials Project

description: Mn4Co8Ga3Ge is Tungsten-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted body-centered cubic geometry to eight Co and six Ga atoms. There are a spread of Mn–Co bond distances ranging from 2.47–2.50 Å. All Mn–Ga bond lengths are 2.86 Å. In the second Mn site, Mn is bonded in a distorted body-centered cubic geometry to eight Co, three equivalent Ga, and three equivalent Ge atoms. There are a spread of Mn–Co bond distances ranging from 2.44–2.49 Å. All Mn–Ga bond lengths are 2.85 Å. All Mn–Ge bond lengths are 2.87 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded in a body-centered cubic geometry to four equivalent Mn and four Ga atoms. There are one shorter (2.47 Å) and three longer (2.48 Å) Co–Ga bond lengths. In the second Co site, Co is bonded in a distorted body-centered cubic geometry to four Mn and four Ga atoms. There are three shorter (2.47 Å) and one longer (2.49 Å) Co–Ga bond lengths. In the third Co site, Co is bonded in a distorted body-centered cubic geometry to four equivalent Mn, one Ga, and three equivalent Ge atoms. The Co–Ga bond length is 2.51 Å. All Co–Ge bond lengths are 2.47 Å. In the fourth Co site, Co is bonded in a body-centered cubic geometry to four Mn, three equivalent Ga, and one Ge atom. All Co–Ga bond lengths are 2.48 Å. The Co–Ge bond length is 2.46 Å. In the fifth Co site, Co is bonded in a body-centered cubic geometry to four equivalent Mn and four Ga atoms. There are one shorter (2.47 Å) and three longer (2.48 Å) Co–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted body-centered cubic geometry to six Mn and eight Co atoms. In the second Ga site, Ga is bonded in a distorted body-centered cubic geometry to six equivalent Mn and eight Co atoms. Ge is bonded in a distorted body-centered cubic geometry to six equivalent Mn and eight Co atoms.
DOI: 10.17188/1719686
title: Materials Data on KLi4FeO5 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: 10.17188/1719687
title: Materials Data on BaAgBi by Materials Project

description: BaAgBi is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba is bonded to six equivalent Ag and six equivalent Bi atoms to form a mixture of edge and face-sharing BaAg6Bi6 cuboctahedra. All Ba–Ag bond lengths are 3.75 Å. All Ba–Bi bond lengths are 3.75 Å. Ag is bonded in a 9-coordinate geometry to six equivalent Ba and three equivalent Bi atoms. All Ag–Bi bond lengths are 2.91 Å. Bi is bonded in a 9-coordinate geometry to six equivalent Ba and three equivalent Ag atoms.
DOI: 10.17188/1719688
title: Materials Data on Sn7Ir2Os by Materials Project

description: OsIr2Sn7 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. Os is bonded in a 8-coordinate geometry to eight Sn atoms. There are six shorter (2.78 Å) and two longer (2.79 Å) Os–Sn bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Ir–Sn bond distances ranging from 2.79–2.81 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Ir–Sn bond distances ranging from 2.78–2.83 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Os, one Ir, and four Sn atoms. There are a spread of Sn–Sn bond distances ranging from 2.85–3.10 Å. In the second Sn site, Sn is bonded in a 4-coordinate geometry to three Ir and four Sn atoms. All Sn–Sn bond lengths are 3.12 Å. In the third Sn site, Sn is bonded in a 4-coordinate geometry to one Os, two Ir, and four Sn atoms. There are one shorter (2.85 Å) and one longer (3.10 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to one Os and three Ir atoms. In the fifth Sn site, Sn is bonded in a 8-coordinate geometry to one Os and three Ir atoms. In the sixth Sn site, Sn is bonded in a 8-coordinate geometry to two equivalent Os and two equivalent Ir atoms.
DOI: 10.17188/1719689
title: Materials Data on GaPtO2 by Materials Project

description: PtGaO2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pt2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Pt–O bond lengths are 2.05 Å. Ga2+ is bonded to six equivalent O2- atoms to form edge-sharing GaO6 octahedra. All Ga–O bond lengths are 1.99 Å. O2- is bonded to one Pt2+ and three equivalent Ga2+ atoms to form a mixture of distorted edge and corner-sharing OGa3Pt trigonal pyramids.
DOI: 10.17188/1719690
title: Materials Data on Na3VN2 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: 10.17188/1719691
title: Materials Data on Li4BH10N3 by Materials Project

description: Li4BN3H10 crystallizes in the cubic I2_13 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 two equivalent N3- and four H+0.80+ atoms. Both Li–N bond lengths are 2.12 Å. There are two shorter (2.03 Å) and two longer (2.19 Å) Li–H bond lengths. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four equivalent N3- atoms. There are two shorter (2.11 Å) and two longer (2.18 Å) Li–N bond lengths. In the third Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.07 Å. B3- is bonded in a tetrahedral geometry to four H+0.80+ atoms. All B–H bond lengths are 1.23 Å. N3- is bonded in a distorted water-like geometry to four Li1+ and two H+0.80+ atoms. Both N–H bond lengths are 1.03 Å. There are four inequivalent H+0.80+ sites. In the first H+0.80+ site, H+0.80+ is bonded in a distorted water-like geometry to one Li1+ and one B3- atom. In the second H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the third H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one B3- atom. In the fourth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one Li1+ and one N3- atom.
DOI: 10.17188/1719692
title: Materials Data on Ca3Mg by Materials Project

description: MgCa3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca is bonded to eight equivalent Ca and four equivalent Mg atoms to form CaCa8Mg4 cuboctahedra that share corners with twelve equivalent CaCa8Mg4 cuboctahedra, edges with eight equivalent MgCa12 cuboctahedra, edges with sixteen equivalent CaCa8Mg4 cuboctahedra, faces with four equivalent MgCa12 cuboctahedra, and faces with fourteen equivalent CaCa8Mg4 cuboctahedra. All Ca–Ca bond lengths are 3.72 Å. All Ca–Mg bond lengths are 3.72 Å. Mg is bonded to twelve equivalent Ca atoms to form MgCa12 cuboctahedra that share corners with twelve equivalent MgCa12 cuboctahedra, edges with twenty-four equivalent CaCa8Mg4 cuboctahedra, faces with six equivalent MgCa12 cuboctahedra, and faces with twelve equivalent CaCa8Mg4 cuboctahedra.
DOI: 10.17188/1719693
title: Materials Data on ReBMo by Materials Project

description: MoReB crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Mo is bonded in a 4-coordinate geometry to three equivalent Mo, eight equivalent Re, and four equivalent B atoms. There are one shorter (2.60 Å) and two longer (2.67 Å) Mo–Mo bond lengths. There are a spread of Mo–Re bond distances ranging from 2.91–3.00 Å. All Mo–B bond lengths are 2.39 Å. Re is bonded in a 4-coordinate geometry to eight equivalent Mo, three equivalent Re, and four equivalent B atoms. All Re–Re bond lengths are 2.67 Å. All Re–B bond lengths are 2.36 Å. B is bonded in a 10-coordinate geometry to four equivalent Mo, four equivalent Re, and two equivalent B atoms. Both B–B bond lengths are 2.35 Å.
DOI: 10.17188/1719694
title: Materials Data on Sr2HoCu2RuO8 by Materials Project

description: RuSr2HoCu2O8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with eight equivalent SrO12 cuboctahedra, faces with five equivalent SrO12 cuboctahedra, faces with four equivalent RuO6 octahedra, and faces with four equivalent CuO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.67–3.03 Å. Ho3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.39 Å) and six longer (2.40 Å) Ho–O bond lengths. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four equivalent RuO6 octahedra, corners with two equivalent CuO5 square pyramids, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.92 Å) and two longer (2.05 Å) Ru–O bond length. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one RuO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Cu–O bond distances ranging from 1.93–2.21 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Ho3+, and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent Ho3+, and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded to four equivalent Sr2+, one Ru5+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OSr4CuRu octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the fourth O2- site, O2- is bonded in a linear geometry to four equivalent Sr2+ and two equivalent Ru5+ atoms.
DOI: 10.17188/1719695
title: Materials Data on Ac2CdHg by Materials Project

description: Ac2HgCd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ac is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Cd atoms. All Ac–Hg bond lengths are 3.52 Å. All Ac–Cd bond lengths are 3.52 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Ac atoms. Cd is bonded in a body-centered cubic geometry to eight equivalent Ac atoms.
DOI: 10.17188/1719697
title: Materials Data on NaCo2Se2O7 by Materials Project

description: NaCo2Se2O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 61–79°. There are a spread of Na–O bond distances ranging from 2.27–2.34 Å. There are two inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent NaO4 tetrahedra and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.90–2.17 Å. In the second Co+2.50+ site, Co+2.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent NaO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.10–2.17 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.78 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.71 Å) and two longer (1.75 Å) Se–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+, two equivalent Co+2.50+, and one Se4+ atom to form distorted corner-sharing ONaCo2Se tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Co+2.50+, and one Se4+ atom. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Co+2.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co+2.50+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Co+2.50+, and one Se4+ atom.
DOI: 10.17188/1719698
title: Materials Data on Mn2PO5 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: 10.17188/1719699
title: Materials Data on ThU2S5 by Materials Project

description: U2ThS5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent U3+ sites. In the first U3+ site, U3+ is bonded to seven S2- atoms to form distorted edge-sharing US7 pentagonal bipyramids. There are a spread of U–S bond distances ranging from 2.65–2.88 Å. In the second U3+ site, U3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.82–3.02 Å. Th4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Th–S bond distances ranging from 2.85–3.02 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to three U3+ and one Th4+ atom to form distorted SThU3 trigonal pyramids that share corners with six STh2U3 square pyramids, corners with two equivalent STh2U3 trigonal bipyramids, corners with six SThU3 trigonal pyramids, edges with three STh2U3 square pyramids, edges with two equivalent STh2U3 trigonal bipyramids, and an edgeedge with one SThU3 trigonal pyramid. In the second S2- site, S2- is bonded to three U3+ and one Th4+ atom to form distorted SThU3 trigonal pyramids that share corners with six STh2U3 square pyramids, corners with two equivalent STh2U3 trigonal bipyramids, corners with six SThU3 trigonal pyramids, edges with three STh2U3 square pyramids, edges with two equivalent STh2U3 trigonal bipyramids, and an edgeedge with one SThU3 trigonal pyramid. In the third S2- site, S2- is bonded to three U3+ and two equivalent Th4+ atoms to form distorted STh2U3 square pyramids that share corners with eight STh2U3 square pyramids, a cornercorner with one STh2U3 trigonal bipyramid, corners with four SThU3 trigonal pyramids, an edgeedge with one STh2U3 square pyramid, edges with four equivalent STh2U3 trigonal bipyramids, edges with four SThU3 trigonal pyramids, and a faceface with one STh2U3 square pyramid. In the fourth S2- site, S2- is bonded to three U3+ and two equivalent Th4+ atoms to form distorted STh2U3 trigonal bipyramids that share corners with six STh2U3 square pyramids, corners with four equivalent STh2U3 trigonal bipyramids, corners with four SThU3 trigonal pyramids, edges with six STh2U3 square pyramids, and edges with four SThU3 trigonal pyramids. In the fifth S2- site, S2- is bonded to three U3+ and two equivalent Th4+ atoms to form STh2U3 square pyramids that share corners with four equivalent STh2U3 square pyramids, corners with five equivalent STh2U3 trigonal bipyramids, corners with eight SThU3 trigonal pyramids, edges with three STh2U3 square pyramids, edges with two equivalent STh2U3 trigonal bipyramids, edges with two SThU3 trigonal pyramids, and a faceface with one STh2U3 square pyramid.
DOI: 10.17188/1719701
title: Materials Data on NaNiO2 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: 10.17188/1719702
title: Materials Data on BaNaTiF6 by Materials Project

description: NaBaTiF6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.35–2.92 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.36–2.85 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.63–3.10 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.63–3.23 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Ti–F bond distances ranging from 1.92–2.02 Å. In the second Ti3+ site, Ti3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Ti–F bond distances ranging from 1.93–2.03 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, two Ba2+, and one Ti3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, one Ba2+, and one Ti3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Ba2+, and one Ti3+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+, two Ba2+, and one Ti3+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to one Na1+, two Ba2+, and one Ti3+ atom. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, one Ba2+, and one Ti3+ atom. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Ba2+, and one Ti3+ atom. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Ba2+, and one Ti3+ atom. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, two Ba2+, and one Ti3+ atom. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to one Na1+, two Ba2+, and one Ti3+ atom. In the eleventh F1- site, F1- is bonded in a 1-coordinate geometry to one Na1+, two Ba2+, and one Ti3+ atom. In the twelfth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Ba2+, and one Ti3+ atom.