cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1683472
title: Materials Data on KCr5Te8 by Materials Project

description: KCr5Te8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a distorted q6 geometry to ten Te2- atoms. There are a spread of K–Te bond distances ranging from 3.81–4.05 Å. There are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are two shorter (2.72 Å) and four longer (2.75 Å) Cr–Te bond lengths. In the second Cr3+ site, Cr3+ is bonded to six Te2- atoms to form a mixture of corner, edge, and face-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Cr–Te bond distances ranging from 2.71–2.85 Å. In the third Cr3+ site, Cr3+ is bonded to six Te2- atoms to form a mixture of corner, edge, and face-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Cr–Te bond distances ranging from 2.70–2.83 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to one K1+ and four Cr3+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Cr3+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent K1+ and three equivalent Cr3+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Cr3+ atoms.
DOI: 10.17188/1683473
title: Materials Data on Li5V2OF11 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: 10.17188/1683474
title: Materials Data on Sm2HgO4 by Materials Project

description: Sm2HgO4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to seven O2- atoms to form distorted edge-sharing SmO7 pentagonal bipyramids. There are a spread of Sm–O bond distances ranging from 2.30–2.55 Å. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.29–2.57 Å. Hg2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.02 Å) and two longer (2.90 Å) Hg–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sm3+ and one Hg2+ atom to form distorted OSm3Hg tetrahedra that share corners with eight OSm3Hg tetrahedra and edges with two equivalent OSm4 tetrahedra. In the second O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of corner and edge-sharing OSm4 tetrahedra. In the third O2- site, O2- is bonded to three equivalent Sm3+ and one Hg2+ atom to form a mixture of distorted corner and edge-sharing OSm3Hg tetrahedra. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Sm3+ and two equivalent Hg2+ atoms.
DOI: 10.17188/1683475
title: Materials Data on Pm3Pr by Materials Project

description: Pm3Pr is Copper-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pm sites. In the first Pm site, Pm is bonded to eight Pm and four equivalent Pr atoms to form PmPm8Pr4 cuboctahedra that share corners with twelve equivalent PmPm8Pr4 cuboctahedra, edges with eight equivalent PrPm12 cuboctahedra, edges with sixteen PmPm8Pr4 cuboctahedra, faces with four equivalent PrPm12 cuboctahedra, and faces with fourteen PmPm8Pr4 cuboctahedra. There are four shorter (3.67 Å) and four longer (3.68 Å) Pm–Pm bond lengths. All Pm–Pr bond lengths are 3.68 Å. In the second Pm site, Pm is bonded to eight equivalent Pm and four equivalent Pr atoms to form PmPm8Pr4 cuboctahedra that share corners with four equivalent PmPm8Pr4 cuboctahedra, corners with eight equivalent PrPm12 cuboctahedra, edges with twenty-four PmPm8Pr4 cuboctahedra, faces with six equivalent PrPm12 cuboctahedra, and faces with twelve PmPm8Pr4 cuboctahedra. All Pm–Pr bond lengths are 3.67 Å. Pr is bonded to twelve Pm atoms to form PrPm12 cuboctahedra that share corners with four equivalent PrPm12 cuboctahedra, corners with eight equivalent PmPm8Pr4 cuboctahedra, edges with eight equivalent PrPm12 cuboctahedra, edges with sixteen equivalent PmPm8Pr4 cuboctahedra, faces with four equivalent PrPm12 cuboctahedra, and faces with fourteen PmPm8Pr4 cuboctahedra.
DOI: 10.17188/1683476
title: Materials Data on SrLaCrO4 by Materials Project

description: LaSrCrO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.81 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.80 Å. Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are four shorter (1.97 Å) and two longer (2.08 Å) Cr–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent La3+, and two equivalent Cr3+ atoms to form distorted OSr2La2Cr2 octahedra that share corners with fourteen OSrLa4Cr octahedra, edges with two equivalent OSr2La2Cr2 octahedra, and faces with eight OSrLa4Cr octahedra. The corner-sharing octahedra tilt angles range from 7–53°. In the second O2- site, O2- is bonded to one Sr2+, four equivalent La3+, and one Cr3+ atom to form distorted OSrLa4Cr octahedra that share corners with seventeen OSrLa4Cr octahedra, edges with eight OSrLa4Cr octahedra, and faces with four equivalent OSr2La2Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the third O2- site, O2- is bonded to four equivalent Sr2+, one La3+, and one Cr3+ atom to form distorted OSr4LaCr octahedra that share corners with seventeen OSrLa4Cr octahedra, edges with eight OSrLa4Cr octahedra, and faces with four equivalent OSr2La2Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°.
DOI: 10.17188/1683477
title: Materials Data on NaCaB5O14 by Materials Project

description: NaCaB5O14 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.82 Å. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.87 Å. There are five inequivalent B sites. In the first B site, B is bonded to four O atoms to form distorted corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.38–1.56 Å. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the fourth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.54 Å. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one B and one O atom. The O–O bond length is 1.40 Å. In the second O site, O is bonded in a 1-coordinate geometry to one Na, one B, and one O atom. In the third O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two B atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two B atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ca and two B atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two B atoms. In the ninth O site, O is bonded in a 3-coordinate geometry to one Na and two B atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Ca and one B atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one Na, one Ca, and one B atom. In the twelfth O site, O is bonded in a water-like geometry to one Na and one Ca atom. In the thirteenth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom.
DOI: 10.17188/1683478
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 is Keatite structured and crystallizes in the tetragonal P4_32_12 space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are a spread of Ce–Se bond distances ranging from 2.71–2.73 Å. In the second Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. All Ce–Se bond lengths are 2.72 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the second Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the third Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms.
DOI: 10.17188/1683479
title: Materials Data on Ba2YbV3O11 by Materials Project

description: Ba2YbV3O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.26 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.13 Å. Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.30–2.87 Å. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.70–1.83 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.70–1.83 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+ and two V5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Yb3+, and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent Yb3+, and one V5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one V5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Yb3+, and one V5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Yb3+, and one V5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Yb3+, and one V5+ atom.
DOI: 10.17188/1683480
title: Materials Data on FeTe(PO4)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: 10.17188/1683481
title: Materials Data on K3Yb by Materials Project

description: K3Yb is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a body-centered cubic geometry to four equivalent K and four equivalent Yb atoms. All K–K bond lengths are 4.41 Å. All K–Yb bond lengths are 4.41 Å. In the second K site, K is bonded in a body-centered cubic geometry to eight equivalent K atoms. Yb is bonded in a body-centered cubic geometry to eight equivalent K atoms.
DOI: 10.17188/1683482
title: Materials Data on Mn3CoN3 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: 10.17188/1683483
title: Materials Data on Na2BiBAsO7 by Materials Project

description: Na2BBiAsO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.76 Å. B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. Bi is bonded to six O atoms to form distorted BiO6 pentagonal pyramids that share corners with four equivalent AsO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.24–2.67 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four equivalent BiO6 pentagonal pyramids. There are a spread of As–O bond distances ranging from 1.71–1.76 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one B atom. In the second O site, O is bonded to two equivalent Na, one B, and one Bi atom to form distorted corner-sharing ONa2BiB trigonal pyramids. In the third O site, O is bonded in a 1-coordinate geometry to two equivalent Na, one B, and one Bi atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Na, one Bi, and one As atom. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na, one Bi, and one As atom. In the sixth O site, O is bonded to two equivalent Na, one Bi, and one As atom to form distorted corner-sharing ONa2BiAs tetrahedra.
DOI: 10.17188/1683484
title: Materials Data on K2SmMoPO8 by Materials Project

description: K2SmMoPO8 crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.24 Å. Sm3+ is bonded to eight O2- atoms to form distorted SmO8 hexagonal bipyramids that share corners with two equivalent MoO4 tetrahedra, corners with two equivalent PO4 tetrahedra, edges with two equivalent SmO8 hexagonal bipyramids, and edges with two equivalent PO4 tetrahedra. There are a spread of Sm–O bond distances ranging from 2.37–2.51 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent SmO8 hexagonal bipyramids. There is two shorter (1.78 Å) and two longer (1.82 Å) Mo–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SmO8 hexagonal bipyramids and edges with two equivalent SmO8 hexagonal bipyramids. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent K1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Sm3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Sm3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Sm3+, and one Mo6+ atom.
DOI: 10.17188/1683485
title: Materials Data on SmV2(FeCo)5 by Materials Project

description: SmV2(FeCo)5 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to two V, ten Fe, and eight Co atoms. There are one shorter (3.03 Å) and one longer (3.05 Å) Sm–V bond lengths. There are a spread of Sm–Fe bond distances ranging from 3.04–3.23 Å. There are a spread of Sm–Co bond distances ranging from 3.02–3.04 Å. There are two inequivalent V sites. In the first V site, V is bonded in a 10-coordinate geometry to one Sm, one V, six Fe, and six Co atoms. The V–V bond length is 2.39 Å. There are two shorter (2.59 Å) and four longer (2.60 Å) V–Fe bond lengths. There are two shorter (2.59 Å) and four longer (2.88 Å) V–Co bond lengths. In the second V site, V is bonded in a 10-coordinate geometry to one Sm, one V, four equivalent Fe, and eight Co atoms. All V–Fe bond lengths are 2.58 Å. There are a spread of V–Co bond distances ranging from 2.59–2.89 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Sm, two V, three Fe, and five Co atoms to form distorted FeSm2V2Fe3Co5 cuboctahedra that share corners with twelve FeSm2V2Fe3Co5 cuboctahedra, edges with five FeSm2V2Fe4Co4 cuboctahedra, and faces with eight FeSm2V2Fe3Co5 cuboctahedra. There are two shorter (2.34 Å) and one longer (2.43 Å) Fe–Fe bond lengths. There are a spread of Fe–Co bond distances ranging from 2.41–2.60 Å. In the second Fe site, Fe is bonded to two equivalent Sm, two equivalent V, four equivalent Fe, and four Co atoms to form distorted FeSm2V2Fe4Co4 cuboctahedra that share corners with eight equivalent FeSm2V2Fe3Co5 cuboctahedra, edges with six FeSm2V2Fe4Co4 cuboctahedra, and faces with eight equivalent FeSm2V2Fe3Co5 cuboctahedra. There are two shorter (2.58 Å) and two longer (2.72 Å) Fe–Co bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to two equivalent Sm, two V, five Fe, and three Co atoms. There are two shorter (2.59 Å) and one longer (2.72 Å) Co–Co bond lengths. In the second Co site, Co is bonded in a 12-coordinate geometry to two equivalent Sm, two equivalent V, four equivalent Fe, and four Co atoms. Both Co–Co bond lengths are 2.61 Å. In the third Co site, Co is bonded in a 7-coordinate geometry to one Sm, four V, five Fe, and four Co atoms. The Co–Co bond length is 2.37 Å.
DOI: 10.17188/1683486
title: Materials Data on Y6Ag(GeS7)2 by Materials Project

description: Y6Ag(GeS7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.74–3.22 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.74–3.20 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.73–3.22 Å. In the fourth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.76–3.25 Å. In the fifth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.76–3.26 Å. In the sixth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.75–3.25 Å. Ag2+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of Ag–S bond distances ranging from 2.63–2.71 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.20 Å) and three longer (2.25 Å) Ge–S bond lengths. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.20 Å) and three longer (2.25 Å) Ge–S bond lengths. There are fourteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a tetrahedral geometry to three Y3+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a distorted tetrahedral geometry to three Y3+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Y3+ and one Ag2+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Y3+ and one Ag2+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Y3+ and one Ag2+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Y3+ and one Ag2+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to four Y3+ and one Ag2+ atom. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to four Y3+ and one Ag2+ atom. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Ge4+ atom. In the twelfth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the thirteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the fourteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom.
DOI: 10.17188/1683487
title: Materials Data on NiH14C3NCl3O2 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