cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1678551
title: Materials Data on TeMo6 by Materials Project

description: TeMo6 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 12-coordinate geometry to four equivalent Mo and two equivalent Te atoms. There are a spread of Mo–Mo bond distances ranging from 2.65–2.73 Å. There are one shorter (2.83 Å) and one longer (2.84 Å) Mo–Te bond lengths. In the second Mo site, Mo is bonded in a distorted body-centered cubic geometry to eight equivalent Mo atoms. Te is bonded in a body-centered cubic geometry to eight equivalent Mo atoms.
DOI: 10.17188/1678554
title: Materials Data on Zr3(AsO5)4 by Materials Project

description: Zr3(AsO5)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with four AsO4 tetrahedra. There are four shorter (2.03 Å) and two longer (2.40 Å) Zr–O bond lengths. In the second Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.08–2.13 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–51°. There are a spread of As–O bond distances ranging from 1.70–1.74 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 15–44°. There are a spread of As–O bond distances ranging from 1.70–1.74 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Zr and one As atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Zr and one As atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Zr and one As atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Zr and one As atom. In the fifth O site, O is bonded in a linear geometry to one Zr and one As atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Zr and one As atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Zr and one As atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Zr and one As atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Zr and one O atom. The O–O bond length is 1.23 Å. In the tenth O site, O is bonded in a single-bond geometry to one O atom.
DOI: 10.17188/1678555
title: Materials Data on Li4V3P8O29 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: 10.17188/1678556
title: Materials Data on LiOsO3 by Materials Project

description: LiOsO3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Li1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Li–O bond lengths are 1.93 Å. Os5+ is bonded to six equivalent O2- atoms to form corner-sharing OsO6 octahedra. The corner-sharing octahedral tilt angles are 39°. All Os–O bond lengths are 1.96 Å. O2- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Os5+ atoms.
DOI: 10.17188/1678557
title: Materials Data on KBaSbSe3 by Materials Project

description: KBaSbSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.39–3.87 Å. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.34–3.72 Å. Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.59 Å) and one longer (2.65 Å) Sb–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent K1+, two equivalent Ba2+, and one Sb3+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to one K1+, four equivalent Ba2+, and one Sb3+ atom. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent K1+, two equivalent Ba2+, and one Sb3+ atom.
DOI: 10.17188/1678558
title: Materials Data on Ca2MnFeSi4(HO3)5 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: 10.17188/1678559
title: Materials Data on EuFe2 by Materials Project

description: EuFe2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to four equivalent Eu and twelve Fe atoms. There are one shorter (3.29 Å) and three longer (3.32 Å) Eu–Eu bond lengths. There are three shorter (3.17 Å) and nine longer (3.21 Å) Eu–Fe bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Eu and six equivalent Fe atoms to form a mixture of corner, edge, and face-sharing FeEu6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.55 Å. In the second Fe site, Fe is bonded to six equivalent Eu and six Fe atoms to form a mixture of corner, edge, and face-sharing FeEu6Fe6 cuboctahedra. There are two shorter (2.43 Å) and two longer (3.07 Å) Fe–Fe bond lengths.
DOI: 10.17188/1678560
title: Materials Data on Co6O5F7 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: 10.17188/1678561
title: Materials Data on Tb2MgS4 by Materials Project

description: MgTb2S4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to four S2- atoms to form MgS4 tetrahedra that share corners with six TbS6 octahedra and edges with three TbS6 octahedra. The corner-sharing octahedra tilt angles range from 59–66°. There are a spread of Mg–S bond distances ranging from 2.40–2.48 Å. There are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six S2- atoms to form TbS6 octahedra that share corners with four equivalent TbS6 octahedra, corners with two equivalent MgS4 tetrahedra, edges with four TbS6 octahedra, and edges with two equivalent MgS4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Tb–S bond distances ranging from 2.72–2.79 Å. In the second Tb3+ site, Tb3+ is bonded to six S2- atoms to form TbS6 octahedra that share corners with eight TbS6 octahedra, corners with four equivalent MgS4 tetrahedra, edges with two equivalent TbS6 octahedra, and an edgeedge with one MgS4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Tb–S bond distances ranging from 2.74–2.83 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Tb3+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Tb3+ atoms. In the third S2- site, S2- is bonded to one Mg2+ and three Tb3+ atoms to form distorted corner-sharing STb3Mg trigonal pyramids.
DOI: 10.17188/1678562
title: Materials Data on Ba2Cu2Te2P2O13 by Materials Project

description: Ba2Cu2P2Te2O13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.16 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (1.97 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (2.00 Å) Cu–O bond length. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.45 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one P5+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Ba2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Cu2+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Cu2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two equivalent Te4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Cu2+, and one Te4+ atom.
DOI: 10.17188/1678565
title: Materials Data on Co2As2O7 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: 10.17188/1678566
title: Materials Data on Li3Cr2CuO6 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: 10.17188/1678567
title: Materials Data on Li2MnCu3O8 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: 10.17188/1678568
title: Materials Data on Li(YS2)3 by Materials Project

description: YLi(YS2)2(S)2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of four hydrogen sulfide molecules; two yttrium molecules; and one Li(YS2)2 sheet oriented in the (0, 0, 1) direction. In the Li(YS2)2 sheet, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent S+1.67- atoms. All Li–S bond lengths are 2.47 Å. Y3+ is bonded in a linear geometry to two equivalent S+1.67- atoms. Both Y–S bond lengths are 2.59 Å. S+1.67- is bonded in a distorted linear geometry to one Li1+, one Y3+, and one S+1.67- atom. The S–S bond length is 2.22 Å.
DOI: 10.17188/1678569
title: Materials Data on Ba3Sm by Materials Project

description: Ba3Sm is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba is bonded to eight equivalent Ba and four equivalent Sm atoms to form distorted BaBa8Sm4 cuboctahedra that share corners with four equivalent SmBa12 cuboctahedra, corners with fourteen equivalent BaBa8Sm4 cuboctahedra, edges with six equivalent SmBa12 cuboctahedra, edges with twelve equivalent BaBa8Sm4 cuboctahedra, faces with four equivalent SmBa12 cuboctahedra, and faces with sixteen equivalent BaBa8Sm4 cuboctahedra. There are a spread of Ba–Ba bond distances ranging from 4.09–4.39 Å. There are two shorter (4.12 Å) and two longer (4.24 Å) Ba–Sm bond lengths. Sm is bonded to twelve equivalent Ba atoms to form SmBa12 cuboctahedra that share corners with six equivalent SmBa12 cuboctahedra, corners with twelve equivalent BaBa8Sm4 cuboctahedra, edges with eighteen equivalent BaBa8Sm4 cuboctahedra, faces with eight equivalent SmBa12 cuboctahedra, and faces with twelve equivalent BaBa8Sm4 cuboctahedra.
DOI: 10.17188/1678570
title: Materials Data on LiCr3(FeO4)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: 10.17188/1678571
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce4+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.91–3.27 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five equivalent Ce4+ atoms. In the second Se2- site, Se2- is bonded to four equivalent Ce4+ atoms to form a mixture of distorted corner and edge-sharing SeCe4 tetrahedra.
DOI: 10.17188/1678572
title: Materials Data on SrPbS2 by Materials Project

description: SrPbS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent S2- atoms to form SrS6 octahedra that share corners with six equivalent PbS6 octahedra, edges with six equivalent SrS6 octahedra, and edges with six equivalent PbS6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Sr–S bond lengths are 3.01 Å. Pb2+ is bonded to six equivalent S2- atoms to form PbS6 octahedra that share corners with six equivalent SrS6 octahedra, edges with six equivalent SrS6 octahedra, and edges with six equivalent PbS6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Pb–S bond lengths are 3.04 Å. S2- is bonded to three equivalent Sr2+ and three equivalent Pb2+ atoms to form a mixture of edge and corner-sharing SSr3Pb3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1678573
title: Materials Data on K2YHgF6 by Materials Project

description: K2YHgF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent YF6 octahedra, and faces with four equivalent HgF6 octahedra. All K–F bond lengths are 3.36 Å. Y3+ is bonded to six equivalent F1- atoms to form YF6 octahedra that share corners with six equivalent HgF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–F bond lengths are 2.18 Å. Hg1+ is bonded to six equivalent F1- atoms to form HgF6 octahedra that share corners with six equivalent YF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–F bond lengths are 2.57 Å. F1- is bonded in a distorted linear geometry to four equivalent K1+, one Y3+, and one Hg1+ atom.
DOI: 10.17188/1678574
title: Materials Data on FeOF 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: 10.17188/1678575
title: Materials Data on TbOs3 by Materials Project

description: TbOs3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tb3+ is bonded to twelve equivalent Os1- atoms to form a mixture of face and corner-sharing TbOs12 cuboctahedra. There are six shorter (2.92 Å) and six longer (2.95 Å) Tb–Os bond lengths. Os1- is bonded in a distorted see-saw-like geometry to four equivalent Tb3+ atoms.
DOI: 10.17188/1678576
title: Materials Data on W2CO by Materials Project

description: W2CO is Tungsten Carbide-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent W3+ sites. In the first W3+ site, W3+ is bonded in a 6-coordinate geometry to four equivalent C4- and two equivalent O2- atoms. All W–C bond lengths are 2.27 Å. Both W–O bond lengths are 2.34 Å. In the second W3+ site, W3+ is bonded to two equivalent C4- and four equivalent O2- atoms to form a mixture of distorted corner, edge, and face-sharing WC2O4 pentagonal pyramids. Both W–C bond lengths are 2.23 Å. All W–O bond lengths are 2.33 Å. C4- is bonded to six W3+ atoms to form distorted CW6 pentagonal pyramids that share corners with four equivalent CW6 pentagonal pyramids, corners with eight equivalent OW6 pentagonal pyramids, edges with two equivalent CW6 pentagonal pyramids, edges with four equivalent OW6 pentagonal pyramids, and faces with two equivalent CW6 pentagonal pyramids. O2- is bonded to six W3+ atoms to form distorted OW6 pentagonal pyramids that share corners with four equivalent OW6 pentagonal pyramids, corners with eight equivalent CW6 pentagonal pyramids, edges with two equivalent OW6 pentagonal pyramids, edges with four equivalent CW6 pentagonal pyramids, and faces with two equivalent OW6 pentagonal pyramids.
DOI: 10.17188/1678577
title: Materials Data on LiYbBi by Materials Project

description: LiYbBi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li is bonded to four equivalent Bi atoms to form a mixture of distorted edge and corner-sharing LiBi4 tetrahedra. There are a spread of Li–Bi bond distances ranging from 2.85–3.03 Å. Yb is bonded in a 5-coordinate geometry to five equivalent Bi atoms. There are a spread of Yb–Bi bond distances ranging from 3.27–3.37 Å. Bi is bonded in a 9-coordinate geometry to four equivalent Li and five equivalent Yb atoms.
DOI: 10.17188/1678578
title: Materials Data on B5H4 by Materials Project

description: B5H4 crystallizes in the tetragonal I4_1/acd space group. The structure is zero-dimensional and consists of sixteen B5H4 clusters. there are five inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to one B and one H atom. The B–B bond length is 1.60 Å. The B–H bond length is 1.18 Å. In the second B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.60–1.96 Å. In the third B site, B is bonded in a 1-coordinate geometry to four B atoms. There is one shorter (1.62 Å) and one longer (1.67 Å) B–B bond length. In the fourth B site, B is bonded in a distorted single-bond geometry to two B and one H atom. The B–H bond length is 1.19 Å. In the fifth B site, B is bonded in a distorted bent 120 degrees geometry to two B and two H atoms. There is one shorter (1.21 Å) and one longer (1.22 Å) B–H bond length. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one B atom. In the second H site, H is bonded in a single-bond geometry to one B atom. In the third H site, H is bonded in a single-bond geometry to one B atom. In the fourth H site, H is bonded in a single-bond geometry to one B atom.
DOI: 10.17188/1678579
title: Materials Data on NaCaMgCr(SiO3)4 by Materials Project

description: NaCaMgCr(SiO3)4 is Esseneite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.81 Å. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.75 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent CrO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.12 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.01–2.10 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with two equivalent MgO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–58°. There are a spread of Si–O bond distances ranging from 1.60–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with two equivalent CrO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–61°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Mg2+, one Cr3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Mg2+, one Cr3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ca2+, and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ca2+, and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Mg2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Cr3+, and one Si4+ atom.
DOI: 10.17188/1678580
title: Materials Data on Tb6Cu23 by Materials Project

description: Tb6Cu23 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to twelve Cu atoms. There are a spread of Tb–Cu bond distances ranging from 2.90–3.07 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Tb and nine Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.48–2.64 Å. In the second Cu site, Cu is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Cu–Cu bond lengths are 2.56 Å. In the third Cu site, Cu is bonded to four equivalent Tb and eight Cu atoms to form a mixture of corner and face-sharing CuTb4Cu8 cuboctahedra. All Cu–Cu bond lengths are 2.65 Å. In the fourth Cu site, Cu is bonded in a 3-coordinate geometry to three equivalent Tb and ten Cu atoms. All Cu–Cu bond lengths are 2.95 Å.
DOI: 10.17188/1678581
title: Materials Data on Li4Cr2Ni5O12 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