cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1672737
title: Materials Data on SmAgGe by Materials Project

description: SmAgGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sm is bonded in a 11-coordinate geometry to six equivalent Ag and five Ge atoms. There are two shorter (3.27 Å) and four longer (3.38 Å) Sm–Ag bond lengths. There are one shorter (2.99 Å) and four longer (3.08 Å) Sm–Ge bond lengths. Ag is bonded in a 12-coordinate geometry to six equivalent Sm, two equivalent Ag, and four Ge atoms. Both Ag–Ag bond lengths are 3.17 Å. There are two shorter (2.77 Å) and two longer (2.82 Å) Ag–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Sm and six equivalent Ag atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Ag atoms.
DOI: 10.17188/1672738
title: Materials Data on KBaCr2(PO4)3 by Materials Project

description: KBaCr2(PO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.15 Å. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.87–3.00 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (1.99 Å) and three longer (2.02 Å) Cr–O bond lengths. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.01 Å) and three longer (2.04 Å) Cr–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 16–52°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ba2+, one Cr3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Cr3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Cr3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ba2+, one Cr3+, and one P5+ atom.
DOI: 10.17188/1672739
title: Materials Data on CeThS2 by Materials Project

description: ThCeS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Th is bonded to six S atoms to form ThS6 octahedra that share corners with six equivalent ThS6 octahedra, edges with four equivalent ThS6 octahedra, and edges with eight equivalent CeS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Th–S bond lengths are 2.85 Å. Ce is bonded to six S atoms to form CeS6 octahedra that share corners with six equivalent CeS6 octahedra, edges with four equivalent CeS6 octahedra, and edges with eight equivalent ThS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ce–S bond lengths are 2.85 Å. There are two inequivalent S sites. In the first S site, S is bonded to four equivalent Th and two equivalent Ce atoms to form a mixture of edge and corner-sharing SCe2Th4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S site, S is bonded to two equivalent Th and four equivalent Ce atoms to form SCe4Th2 octahedra that share corners with six equivalent SCe4Th2 octahedra and edges with twelve SCe2Th4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1672740
title: Materials Data on NiH6(CO3)2 by Materials Project

description: Ni3H14(C3O8)2(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four water molecules and one Ni3H14(C3O8)2 sheet oriented in the (-1, 0, 2) direction. In the Ni3H14(C3O8)2 sheet, there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ni–O bond distances ranging from 2.01–2.13 Å. In the second Ni2+ site, Ni2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 2.02–2.23 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a water-like geometry to one H1+ and one O2- atom. The C–H bond length is 1.11 Å. The C–O bond length is 1.41 Å. In the second C2+ site, C2+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the third C2+ site, C2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are seven 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 O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.60 Å) H–O bond length. 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 C2+ atom. 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. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one C2+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni2+ and one C2+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one Ni2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded to two equivalent Ni2+, one C2+, and one H1+ atom to form corner-sharing ONi2HC tetrahedra.
DOI: 10.17188/1672741
title: Materials Data on Rb2GaAgBr6 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: 10.17188/1672742
title: Materials Data on YbPS4 by Materials Project

description: YbPS4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Yb–S bond distances ranging from 2.79–3.16 Å. In the second Yb3+ site, Yb3+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with two equivalent PS4 tetrahedra. There are a spread of Yb–S bond distances ranging from 2.77–2.97 Å. In the third Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Yb–S bond distances ranging from 2.82–3.09 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 1.94–1.98 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one YbS6 octahedra. The corner-sharing octahedral tilt angles are 75°. There are a spread of P–S bond distances ranging from 2.04–2.14 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Yb3+ and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one Yb3+, one P5+, and one S2- atom. The S–S bond length is 2.05 Å. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two Yb3+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two Yb3+ and one P5+ atom. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to two Yb3+ and one P5+ atom. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to two Yb3+ and one P5+ atom. In the seventh S2- site, S2- is bonded in a distorted T-shaped geometry to two Yb3+ and one P5+ atom. In the eighth S2- site, S2- is bonded in a 2-coordinate geometry to one Yb3+ and one S2- atom.
DOI: 10.17188/1672743
title: Materials Data on Ba2CoWO6 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: 10.17188/1672744
title: Materials Data on BaCrO4 by Materials Project

description: BaCrO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.25 Å. Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.66–1.68 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Cr6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Ba2+ and one Cr6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Cr6+ atom.
DOI: 10.17188/1672745
title: Materials Data on Na3H5(CO4)2 by Materials Project

description: Na3H5(CO4)2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of two Na3H5(CO4)2 sheets oriented in the (1, 0, 0) direction. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form edge-sharing NaO6 octahedra. There are two shorter (2.46 Å) and four longer (2.47 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.39–2.51 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.46 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.48 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.35 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. 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 0.98 Å. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.11 Å) and one longer (1.36 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one C4+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one C4+, and one H1+ atom.
DOI: 10.17188/1672746
title: Materials Data on ZnFeCu4(GeS4)2 by Materials Project

description: FeCu4Zn(GeS4)2 is Stannite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with four GeS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. All Fe–S bond lengths are 2.31 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with two equivalent ZnS4 tetrahedra, corners with four equivalent CuS4 tetrahedra, and corners with four GeS4 tetrahedra. There are two shorter (2.29 Å) and two longer (2.30 Å) Cu–S bond lengths. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four GeS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. All Zn–S bond lengths are 2.37 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with two equivalent ZnS4 tetrahedra, and corners with eight equivalent CuS4 tetrahedra. There are two shorter (2.30 Å) and two longer (2.31 Å) Ge–S bond lengths. In the second Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with two equivalent ZnS4 tetrahedra, and corners with eight equivalent CuS4 tetrahedra. There are two shorter (2.29 Å) and two longer (2.30 Å) Ge–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Fe2+, two equivalent Cu1+, and one Ge4+ atom to form corner-sharing SFeCu2Ge tetrahedra. In the second S2- site, S2- is bonded to two equivalent Cu1+, one Zn2+, and one Ge4+ atom to form corner-sharing SZnCu2Ge tetrahedra. In the third S2- site, S2- is bonded to one Fe2+, two equivalent Cu1+, and one Ge4+ atom to form corner-sharing SFeCu2Ge tetrahedra. In the fourth S2- site, S2- is bonded to two equivalent Cu1+, one Zn2+, and one Ge4+ atom to form corner-sharing SZnCu2Ge tetrahedra.
DOI: 10.17188/1672748
title: Materials Data on ZrO3F5 by Materials Project

description: (ZrF5)2(O2)3 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of eight trioxidane molecules and two ZrF5 sheets oriented in the (0, 0, 1) direction. In each ZrF5 sheet, Zr is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Zr–F bond distances ranging from 1.99–2.22 Å. There are five inequivalent F sites. In the first F site, F is bonded in a bent 120 degrees geometry to two equivalent Zr atoms. In the second F site, F is bonded in a single-bond geometry to one Zr atom. In the third F site, F is bonded in a single-bond geometry to one Zr atom. In the fourth F site, F is bonded in a bent 120 degrees geometry to two equivalent Zr atoms. In the fifth F site, F is bonded in a bent 120 degrees geometry to two equivalent Zr atoms.
DOI: 10.17188/1672750
title: Materials Data on Co3(OF2)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: 10.17188/1672751
title: Materials Data on BNF4 by Materials Project

description: NBF4 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four NBF4 ribbons oriented in the (1, 0, 0) direction. B3+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of B–F bond distances ranging from 1.35–1.51 Å. N1+ is bonded in a bent 150 degrees geometry to two equivalent F1- atoms. Both N–F bond lengths are 1.79 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one B3+ and one N1+ atom.
DOI: 10.17188/1672752
title: Materials Data on MnVBiO5 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: 10.17188/1672754
title: Materials Data on YbNi4B by Materials Project

description: YbNi4B crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 12-coordinate geometry to twelve equivalent Ni and six equivalent B atoms. All Yb–Ni bond lengths are 2.85 Å. All Yb–B bond lengths are 2.86 Å. In the second Yb site, Yb is bonded in a distorted hexagonal planar geometry to six equivalent Ni atoms. All Yb–Ni bond lengths are 2.86 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Yb and six equivalent Ni atoms. All Ni–Ni bond lengths are 2.47 Å. In the second Ni site, Ni is bonded in a distorted L-shaped geometry to two equivalent Yb, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.01 Å. B is bonded in a 6-coordinate geometry to three equivalent Yb and six equivalent Ni atoms.
DOI: 10.17188/1672757
title: Materials Data on CsInSe2 by Materials Project

description: CsInSe2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.68–4.26 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.73–4.26 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form corner-sharing InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.62–2.65 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form corner-sharing InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.62–2.65 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent In3+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to four Cs1+ and two In3+ atoms. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent In3+ atoms. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+ and two In3+ atoms. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+ and two In3+ atoms.
DOI: 10.17188/1672758
title: Materials Data on K3HWS4O by Materials Project

description: K3WS3OHS1 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional and consists of two hydrogen sulfide molecules and one K3WS3O framework. In the K3WS3O framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to four S2- and one O2- atom. There are a spread of K–S bond distances ranging from 3.37–3.56 Å. The K–O bond length is 2.86 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to four equivalent S2- and one O2- atom. There are two shorter (3.33 Å) and two longer (3.53 Å) K–S bond lengths. The K–O bond length is 2.77 Å. W6+ is bonded in a distorted tetrahedral geometry to three S2- and one O2- atom. All W–S bond lengths are 2.24 Å. The W–O bond length is 1.80 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four K1+ and one W6+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent K1+ and one W6+ atom. O2- is bonded in a 4-coordinate geometry to three K1+ and one W6+ atom.
DOI: 10.17188/1672759
title: Materials Data on KV2PO8 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: 10.17188/1672760
title: Materials Data on LiNiPO4 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: 10.17188/1672761
title: Materials Data on Tl3Au by Materials Project

description: AuTl3 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Au is bonded to twelve equivalent Tl atoms to form a mixture of edge and face-sharing AuTl12 cuboctahedra. All Au–Tl bond lengths are 3.40 Å. Tl is bonded in a 6-coordinate geometry to four equivalent Au and two equivalent Tl atoms. Both Tl–Tl bond lengths are 3.04 Å.
DOI: 10.17188/1672762
title: Materials Data on LiPu2TeO2 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