cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1732366
title: Materials Data on Sn7(SO10)2 by Materials Project

description: Sn7(SO10)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are four inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four O2- atoms to form SnO4 tetrahedra that share a cornercorner with one SnO6 octahedra, a cornercorner with one SO4 tetrahedra, and corners with two SnO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Sn–O bond distances ranging from 1.92–2.09 Å. In the second Sn4+ site, Sn4+ is bonded to four O2- atoms to form SnO4 tetrahedra that share a cornercorner with one SnO6 octahedra, a cornercorner with one SO4 tetrahedra, and corners with two SnO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Sn–O bond distances ranging from 1.91–2.09 Å. In the third Sn4+ site, Sn4+ is bonded to four O2- atoms to form SnO4 tetrahedra that share a cornercorner with one SnO6 octahedra, a cornercorner with one SO4 tetrahedra, and corners with two SnO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Sn–O bond distances ranging from 1.92–2.09 Å. In the fourth Sn4+ site, Sn4+ is bonded to six O2- atoms to form corner-sharing SnO6 octahedra. There are four shorter (2.07 Å) and two longer (2.08 Å) Sn–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three SnO4 tetrahedra. There is one shorter (1.43 Å) and three longer (1.52 Å) S–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Sn4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Sn4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to two Sn4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Sn4+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sn4+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to two Sn4+ atoms.
DOI: 10.17188/1732367
title: Materials Data on K4Sr2SnAs4 by Materials Project

description: K4Sr2SnAs4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 3-coordinate geometry to five As3- atoms. There are a spread of K–As bond distances ranging from 3.36–3.79 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of K–As bond distances ranging from 3.24–3.53 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of K–As bond distances ranging from 3.24–3.48 Å. In the fourth K1+ site, K1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of K–As bond distances ranging from 3.35–3.56 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to five As3- atoms to form distorted SrAs5 square pyramids that share corners with two equivalent SrAs5 square pyramids, a cornercorner with one SnAs4 tetrahedra, and edges with two equivalent SnAs4 tetrahedra. There are a spread of Sr–As bond distances ranging from 3.20–3.64 Å. In the second Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Sr–As bond distances ranging from 3.21–3.61 Å. Sn4+ is bonded to four As3- atoms to form SnAs4 tetrahedra that share a cornercorner with one SrAs5 square pyramid and edges with two equivalent SrAs5 square pyramids. There are a spread of Sn–As bond distances ranging from 2.65–2.69 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to five K1+, two equivalent Sr2+, and one Sn4+ atom. In the second As3- site, As3- is bonded in a 7-coordinate geometry to four K1+, two Sr2+, and one Sn4+ atom. In the third As3- site, As3- is bonded in a 8-coordinate geometry to four K1+, three Sr2+, and one Sn4+ atom. In the fourth As3- site, As3- is bonded in a 8-coordinate geometry to four K1+, three Sr2+, and one Sn4+ atom.
DOI: 10.17188/1732368
title: Materials Data on Li3Mn3CoO8 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: 10.17188/1732369
title: Materials Data on BaCl2O by Materials Project

description: BaOCl2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba is bonded in a 9-coordinate geometry to two equivalent O and seven Cl atoms. Both Ba–O bond lengths are 2.76 Å. There are a spread of Ba–Cl bond distances ranging from 3.19–3.29 Å. O is bonded in a distorted bent 150 degrees geometry to two equivalent Ba and one Cl atom. The O–Cl bond length is 2.44 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a 4-coordinate geometry to three equivalent Ba and one O atom. In the second Cl site, Cl is bonded to four equivalent Ba atoms to form a mixture of distorted corner and edge-sharing ClBa4 tetrahedra.
DOI: 10.17188/1732370
title: Materials Data on Ge3W5 by Materials Project

description: W5Ge3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent W sites. In the first W site, W is bonded in a 6-coordinate geometry to two equivalent W and four equivalent Ge atoms. Both W–W bond lengths are 2.53 Å. All W–Ge bond lengths are 2.69 Å. In the second W site, W is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of W–Ge bond distances ranging from 2.61–2.87 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to ten W atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to eight equivalent W and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.53 Å.
DOI: 10.17188/1732372
title: Materials Data on Li3V3P8O29 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: 10.17188/1732373
title: Materials Data on La2(ErGe)3 by Materials Project

description: La2(ErGe)3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Er is bonded in a 5-coordinate geometry to five equivalent Ge atoms. There are a spread of Er–Ge bond distances ranging from 2.92–3.51 Å. La is bonded to six equivalent Ge atoms to form a mixture of distorted corner, edge, and face-sharing LaGe6 octahedra. The corner-sharing octahedral tilt angles are 37°. All La–Ge bond lengths are 3.17 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Er and four equivalent La atoms.
DOI: 10.17188/1732374
title: Materials Data on Gd3(CoGe2)2 by Materials Project

description: Gd3(CoGe2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a 12-coordinate geometry to four equivalent Co and eight Ge atoms. There are a spread of Gd–Co bond distances ranging from 2.89–3.27 Å. There are a spread of Gd–Ge bond distances ranging from 2.99–3.28 Å. In the second Gd site, Gd is bonded in a 6-coordinate geometry to eight Ge atoms. There are a spread of Gd–Ge bond distances ranging from 3.02–3.36 Å. Co is bonded in a 4-coordinate geometry to four equivalent Gd and four Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.36–2.43 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Gd, three equivalent Co, and one Ge atom. The Ge–Ge bond length is 3.07 Å. In the second Ge site, Ge is bonded in a 6-coordinate geometry to six Gd, one Co, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.73 Å.
DOI: 10.17188/1732375
title: Materials Data on AgN2ClO4 by Materials Project

description: AgN2O4Cl crystallizes in the monoclinic P2/m space group. The structure is one-dimensional and consists of two AgN2O4Cl ribbons oriented in the (-1, 0, 1) and (1, 0, 1) directions. In one of the AgN2O4Cl ribbons, there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two equivalent N4+ and two equivalent O2- atoms. Both Ag–N bond lengths are 2.10 Å. Both Ag–O bond lengths are 2.76 Å. In the second Ag1+ site, Ag1+ is bonded in a distorted rectangular see-saw-like geometry to two equivalent N4+ and two equivalent O2- atoms. Both Ag–N bond lengths are 2.15 Å. Both Ag–O bond lengths are 2.35 Å. There are two inequivalent N4+ sites. In the first N4+ site, N4+ is bonded in a single-bond geometry to one Ag1+ atom. In the second N4+ site, N4+ is bonded in a single-bond geometry to one Ag1+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ag1+ and one Cl1- atom. The O–Cl bond length is 1.50 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.45 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one Cl1- atom. The O–Cl bond length is 1.46 Å. Cl1- is bonded in a tetrahedral geometry to four O2- atoms. In one of the AgN2O4Cl ribbons, there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a square co-planar geometry to two equivalent N4+ and two equivalent O2- atoms. Both Ag–N bond lengths are 2.15 Å. Both Ag–O bond lengths are 2.46 Å. In the second Ag1+ site, Ag1+ is bonded in a square co-planar geometry to two equivalent N4+ and two equivalent O2- atoms. Both Ag–N bond lengths are 2.14 Å. Both Ag–O bond lengths are 2.37 Å. There are two inequivalent N4+ sites. In the first N4+ site, N4+ is bonded in a single-bond geometry to one Ag1+ atom. In the second N4+ site, N4+ is bonded in a single-bond geometry to one Ag1+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.44 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and one Cl1- atom. The O–Cl bond length is 1.50 Å. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ag1+ and one Cl1- atom. The O–Cl bond length is 1.49 Å. Cl1- is bonded in a tetrahedral geometry to four O2- atoms.
DOI: 10.17188/1732377
title: Materials Data on Ce4Se3N2 by Materials Project

description: Ce4N2Se3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five Se2- atoms. There are one shorter (2.30 Å) and one longer (2.33 Å) Ce–N bond lengths. There are a spread of Ce–Se bond distances ranging from 3.08–3.28 Å. In the second Ce3+ site, Ce3+ is bonded in a 2-coordinate geometry to two equivalent N3- and four Se2- atoms. There are one shorter (2.30 Å) and one longer (2.35 Å) Ce–N bond lengths. There are three shorter (2.99 Å) and one longer (3.03 Å) Ce–Se bond lengths. N3- is bonded to four Ce3+ atoms to form NCe4 tetrahedra that share corners with eight SeCe6 octahedra, corners with two equivalent NCe4 tetrahedra, edges with five SeCe6 octahedra, and an edgeedge with one NCe4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–81°. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Ce3+ atoms to form distorted SeCe6 octahedra that share corners with ten equivalent SeCe6 octahedra, corners with four equivalent NCe4 tetrahedra, edges with two equivalent SeCe6 octahedra, edges with four equivalent NCe4 tetrahedra, and faces with two equivalent SeCe6 octahedra. The corner-sharing octahedra tilt angles range from 29–63°. In the second Se2- site, Se2- is bonded to six Ce3+ atoms to form distorted SeCe6 octahedra that share corners with seven SeCe6 octahedra, corners with six equivalent NCe4 tetrahedra, edges with six equivalent SeCe6 octahedra, edges with three equivalent NCe4 tetrahedra, and a faceface with one SeCe6 octahedra. The corner-sharing octahedra tilt angles range from 19–63°.
DOI: 10.17188/1732378
title: Materials Data on Sr2MnZn2(AsO)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: 10.17188/1732379
title: Materials Data on BC7 by Materials Project

description: BC7 is beta beryllia-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. B3+ is bonded to four equivalent C+0.43- atoms to form BC4 tetrahedra that share corners with four equivalent BC4 tetrahedra and corners with eight equivalent CC4 tetrahedra. All B–C bond lengths are 1.65 Å. There are four inequivalent C+0.43- sites. In the first C+0.43- site, C+0.43- is bonded to four equivalent C+0.43- atoms to form corner-sharing CC4 tetrahedra. All C–C bond lengths are 1.54 Å. In the second C+0.43- site, C+0.43- is bonded to four C+0.43- atoms to form corner-sharing CC4 tetrahedra. Both C–C bond lengths are 1.56 Å. In the third C+0.43- site, C+0.43- is bonded to two equivalent B3+ and two equivalent C+0.43- atoms to form corner-sharing CB2C2 tetrahedra. Both C–C bond lengths are 1.53 Å. In the fourth C+0.43- site, C+0.43- is bonded to four C+0.43- atoms to form CC4 tetrahedra that share corners with four equivalent BC4 tetrahedra and corners with eight CC4 tetrahedra.
DOI: 10.17188/1732380
title: Materials Data on Rb2SeO4 by Materials Project

description: Rb2SeO4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.80–3.08 Å. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.75–3.27 Å. Se6+ is bonded in a water-like geometry to two O2- atoms. Both Se–O bond lengths are 1.71 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Rb1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Rb1+ and one O2- atom. The O–O bond length is 1.36 Å. In the fourth O2- site, O2- is bonded to three Rb1+ and one O2- atom to form distorted corner-sharing ORb3O trigonal pyramids.
DOI: 10.17188/1732381
title: Materials Data on Sr3NdCuRuO8 by Materials Project

description: Sr3NdCuRuO8 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.81 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.37–2.81 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.80 Å. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.31–2.81 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ru–O bond distances ranging from 1.94–2.10 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Cu–O bond distances ranging from 2.00–2.17 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sr2+, one Nd3+, one Ru5+, and one Cu2+ atom to form a mixture of distorted edge, face, and corner-sharing OSr3NdCuRu octahedra. The corner-sharing octahedra tilt angles range from 8–56°. In the second O2- site, O2- is bonded to three Sr2+, two equivalent Nd3+, and one Cu2+ atom to form distorted OSr3Nd2Cu octahedra that share corners with seventeen OSr3Nd2Cu octahedra, edges with eight OSr3Nd2Ru octahedra, and faces with four equivalent OSr3NdCuRu octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the third O2- site, O2- is bonded to three Sr2+, two equivalent Nd3+, and one Ru5+ atom to form distorted OSr3Nd2Ru octahedra that share corners with seventeen OSr3Nd2Ru octahedra, edges with eight OSr3Nd2Cu octahedra, and faces with four equivalent OSr3NdCuRu octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the fourth O2- site, O2- is bonded to five Sr2+ and one Ru5+ atom to form distorted OSr5Ru octahedra that share corners with seventeen OSr3Nd2Ru octahedra, edges with eight OSr3Nd2Cu octahedra, and faces with four equivalent OSr3NdCuRu octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the fifth O2- site, O2- is bonded to four Sr2+, one Nd3+, and one Cu2+ atom to form distorted OSr4NdCu octahedra that share corners with seventeen OSr3Nd2Cu octahedra, edges with eight OSr3Nd2Cu octahedra, and faces with four equivalent OSr3NdCuRu octahedra. The corner-sharing octahedra tilt angles range from 0–54°.
DOI: 10.17188/1732382
title: Materials Data on CdClO by Materials Project

description: CdOCl crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Cd is bonded in a 3-coordinate geometry to three equivalent O and four equivalent Cl atoms. All Cd–O bond lengths are 2.27 Å. There are three shorter (2.80 Å) and one longer (3.06 Å) Cd–Cl bond lengths. O is bonded in a trigonal non-coplanar geometry to three equivalent Cd atoms. Cl is bonded in a distorted rectangular see-saw-like geometry to four equivalent Cd atoms.
DOI: 10.17188/1732383
title: Materials Data on MoW(SeS)2 by Materials Project

description: MoSe2WS2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of two MoSe2 sheets oriented in the (0, 0, 1) direction and two WS2 sheets oriented in the (0, 0, 1) direction. In each MoSe2 sheet, Mo6+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing MoSe6 pentagonal pyramids. There are three shorter (2.53 Å) and three longer (2.54 Å) Mo–Se bond lengths. Se2- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms. In each WS2 sheet, W2+ is bonded to six equivalent S2- atoms to form distorted edge-sharing WS6 pentagonal pyramids. All W–S bond lengths are 2.44 Å. S2- is bonded in a 3-coordinate geometry to three equivalent W2+ atoms.
DOI: 10.17188/1732384
title: Materials Data on NdFeC6N6O5 by Materials Project

description: FeNdC6N6O5 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of two ferrum molecules and two NdC6N6O5 ribbons oriented in the (1, 0, 0) direction. In each NdC6N6O5 ribbon, Nd3+ is bonded in a 8-coordinate geometry to six N3- and two O2- atoms. There are four shorter (2.49 Å) and two longer (2.51 Å) Nd–N bond lengths. There are one shorter (2.87 Å) and one longer (2.90 Å) Nd–O bond lengths. There are three inequivalent C+3.67+ sites. In the first C+3.67+ site, C+3.67+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the second C+3.67+ site, C+3.67+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the third C+3.67+ site, C+3.67+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to one Nd3+, one C+3.67+, and one O2- atom. The N–O bond length is 2.95 Å. In the second N3- site, N3- is bonded in a distorted linear geometry to one Nd3+, one C+3.67+, and one O2- atom. The N–O bond length is 2.95 Å. In the third N3- site, N3- is bonded in a linear geometry to one Nd3+, one C+3.67+, and two O2- atoms. There are one shorter (3.24 Å) and one longer (3.26 Å) N–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of O–O bond distances ranging from 1.31–2.19 Å. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent O2- atoms. In the third O2- site, O2- is bonded in a 8-coordinate geometry to one Nd3+, four N3-, and three O2- atoms. The O–O bond length is 2.07 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Nd3+, four N3-, and three O2- atoms.
DOI: 10.17188/1732385
title: Materials Data on NbCo3O8 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: 10.17188/1732386
title: Materials Data on K10MgMo7O27 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