cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1719379
title: Materials Data on La3Zr2Cu7O12 by Materials Project

description: La3Zr2Cu7O12 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.59 Å) and four longer (2.63 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.68 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent CuO4 tetrahedra. There are four shorter (2.13 Å) and two longer (2.19 Å) Zr–O bond lengths. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent O2- atoms to form CuO4 tetrahedra that share corners with four equivalent ZrO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Cu–O bond lengths are 2.06 Å. In the second Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are two shorter (2.07 Å) and two longer (2.48 Å) Cu–O bond lengths. In the third Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.31 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two La3+, one Zr4+, and three Cu1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+, one Zr4+, and two Cu1+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two La3+, one Zr4+, and two Cu1+ atoms.
DOI: 10.17188/1719380
title: Materials Data on Li2Ni(CO3)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: 10.17188/1719381
title: Materials Data on PaTc3 by Materials Project

description: PaTc3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pa3+ is bonded to twelve Tc1- atoms to form PaTc12 cuboctahedra that share corners with four equivalent PaTc12 cuboctahedra, corners with eight equivalent TcPa4Tc8 cuboctahedra, edges with eight equivalent PaTc12 cuboctahedra, edges with sixteen equivalent TcPa4Tc8 cuboctahedra, faces with four equivalent PaTc12 cuboctahedra, and faces with fourteen TcPa4Tc8 cuboctahedra. There are eight shorter (2.84 Å) and four longer (2.96 Å) Pa–Tc bond lengths. There are two inequivalent Tc1- sites. In the first Tc1- site, Tc1- is bonded to four equivalent Pa3+ and eight Tc1- atoms to form distorted TcPa4Tc8 cuboctahedra that share corners with twelve equivalent TcPa4Tc8 cuboctahedra, edges with eight equivalent PaTc12 cuboctahedra, edges with sixteen TcPa4Tc8 cuboctahedra, faces with four equivalent PaTc12 cuboctahedra, and faces with fourteen TcPa4Tc8 cuboctahedra. There are four shorter (2.84 Å) and four longer (2.96 Å) Tc–Tc bond lengths. In the second Tc1- site, Tc1- is bonded to four equivalent Pa3+ and eight equivalent Tc1- atoms to form TcPa4Tc8 cuboctahedra that share corners with four equivalent TcPa4Tc8 cuboctahedra, corners with eight equivalent PaTc12 cuboctahedra, edges with twenty-four TcPa4Tc8 cuboctahedra, faces with six equivalent PaTc12 cuboctahedra, and faces with twelve TcPa4Tc8 cuboctahedra.
DOI: 10.17188/1719382
title: Materials Data on Li11Cr3Fe3O16 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: 10.17188/1719383
title: Materials Data on LiP4WO12 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: 10.17188/1719384
title: Materials Data on KMg3V3CuO12 by Materials Project

description: KMg3V3CuO12 crystallizes in the monoclinic C2/c 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 2.67–3.02 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six VO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one MgO6 pentagonal pyramid. There are a spread of Mg–O bond distances ranging from 2.05–2.16 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 pentagonal pyramids that share corners with six VO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.13–2.18 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent MgO6 octahedra and corners with two equivalent MgO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 35–64°. There are a spread of V–O bond distances ranging from 1.71–1.77 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent MgO6 octahedra and corners with two equivalent MgO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 59–61°. There is two shorter (1.75 Å) and two longer (1.76 Å) V–O bond length. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.93 Å) and two longer (1.98 Å) Cu–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Mg2+, and one V5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one V5+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two Mg2+, and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one V5+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two Mg2+, and one V5+ atom.
DOI: 10.17188/1719385
title: Materials Data on SmIn7Cu5 by Materials Project

description: SmCu5In7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to ten Cu and ten In atoms. There are a spread of Sm–Cu bond distances ranging from 3.51–3.67 Å. There are a spread of Sm–In bond distances ranging from 3.17–3.52 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Sm, three Cu, and seven In atoms. There are a spread of Cu–Cu bond distances ranging from 2.72–2.83 Å. There are a spread of Cu–In bond distances ranging from 2.70–3.00 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Sm, four equivalent Cu, and six In atoms. There are a spread of Cu–In bond distances ranging from 2.77–2.99 Å. There are five inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to one Sm, four equivalent Cu, and five In atoms. There are a spread of In–In bond distances ranging from 3.01–3.14 Å. In the second In site, In is bonded in a 8-coordinate geometry to one Sm, six Cu, and three In atoms. Both In–In bond lengths are 3.28 Å. In the third In site, In is bonded in a 10-coordinate geometry to one Sm, five Cu, and four In atoms. There are a spread of In–In bond distances ranging from 3.00–3.11 Å. In the fourth In site, In is bonded in a 12-coordinate geometry to two equivalent Sm, four equivalent Cu, and six In atoms. Both In–In bond lengths are 2.94 Å. In the fifth In site, In is bonded in a 12-coordinate geometry to two equivalent Sm, five Cu, and five In atoms.
DOI: 10.17188/1719386
title: Materials Data on CaHg(IO2)4 by Materials Project

description: Ca(O2I)4Hg crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional and consists of eight mercury molecules and one Ca(O2I)4 framework. In the Ca(O2I)4 framework, there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.44 Å) and four longer (2.53 Å) Ca–O bond lengths. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.51 Å) and four longer (2.69 Å) Ca–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Ca and one I atom. The O–I bond length is 1.83 Å. In the second O site, O is bonded in a distorted trigonal planar geometry to one Ca and two I atoms. There are one shorter (1.89 Å) and one longer (2.52 Å) O–I bond lengths. In the third O site, O is bonded in a bent 120 degrees geometry to one Ca and one I atom. The O–I bond length is 1.89 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Ca and one I atom. The O–I bond length is 1.84 Å. There are three inequivalent I sites. In the first I site, I is bonded in a water-like geometry to two equivalent O atoms. In the second I site, I is bonded in a water-like geometry to two equivalent O atoms. In the third I site, I is bonded in a distorted water-like geometry to three O atoms.
DOI: 10.17188/1719387
title: Materials Data on ErTlRh2 by Materials Project

description: ErRh2Tl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Er–Rh bond lengths are 2.89 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Tl atoms. All Rh–Tl bond lengths are 2.89 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Rh atoms.
DOI: 10.17188/1719389
title: Materials Data on Li(Mo3S4)2 by Materials Project

description: Li1Mo6S8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded in a distorted linear geometry to eight S2- atoms. There are two shorter (2.41 Å) and six longer (3.22 Å) Li–S bond lengths. Mo+2.50+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.44–2.48 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Li1+ and three equivalent Mo+2.50+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Li1+ and four equivalent Mo+2.50+ atoms.
DOI: 10.17188/1719390
title: Materials Data on HoBi3 by Materials Project

description: HoBi3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ho is bonded to twelve equivalent Bi atoms to form a mixture of face and corner-sharing HoBi12 cuboctahedra. There are six shorter (3.42 Å) and six longer (3.56 Å) Ho–Bi bond lengths. Bi is bonded in a 4-coordinate geometry to four equivalent Ho atoms.
DOI: 10.17188/1719391
title: Materials Data on SrBiBr5O8 by Materials Project

description: (SrO7Br2)2(Bi)2O2(Br)6 crystallizes in the orthorhombic Pbam space group. The structure is zero-dimensional and consists of four bismuth molecules, twelve hydrobromic acid molecules, two hydrogen peroxide molecules, and two SrO7Br2 clusters. In each SrO7Br2 cluster, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.37–2.73 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent Br+2.60+ atoms. Both O–Br bond lengths are 2.06 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Sr2+ and one O2- atom. The O–O bond length is 1.25 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one O2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and one O2- atom. The O–O bond length is 1.29 Å. Br+2.60+ is bonded in a single-bond geometry to one O2- atom.
DOI: 10.17188/1719392
title: Materials Data on Cs2NaAs7 by Materials Project

description: Cs2NaAs7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten As+0.43- atoms. There are a spread of Cs–As bond distances ranging from 3.72–4.21 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to ten As+0.43- atoms. There are a spread of Cs–As bond distances ranging from 3.85–4.41 Å. Na1+ is bonded in a 5-coordinate geometry to six As+0.43- atoms. There are a spread of Na–As bond distances ranging from 3.00–3.49 Å. There are seven inequivalent As+0.43- sites. In the first As+0.43- site, As+0.43- is bonded in a 6-coordinate geometry to two equivalent Cs1+, one Na1+, and three As+0.43- atoms. There are a spread of As–As bond distances ranging from 2.40–2.55 Å. In the second As+0.43- site, As+0.43- is bonded in a 5-coordinate geometry to one Cs1+, two equivalent Na1+, and two As+0.43- atoms. The As–As bond length is 2.45 Å. In the third As+0.43- site, As+0.43- is bonded in a 5-coordinate geometry to five Cs1+ and two As+0.43- atoms. There are one shorter (2.39 Å) and one longer (2.45 Å) As–As bond lengths. In the fourth As+0.43- site, As+0.43- is bonded in a 7-coordinate geometry to three Cs1+, one Na1+, and three As+0.43- atoms. The As–As bond length is 2.47 Å. In the fifth As+0.43- site, As+0.43- is bonded to four Cs1+ and three As+0.43- atoms to form distorted edge-sharing AsCs4As3 pentagonal bipyramids. The As–As bond length is 2.57 Å. In the sixth As+0.43- site, As+0.43- is bonded in a 1-coordinate geometry to three Cs1+, one Na1+, and two As+0.43- atoms. The As–As bond length is 2.39 Å. In the seventh As+0.43- site, As+0.43- is bonded in a 1-coordinate geometry to two Cs1+, one Na1+, and three As+0.43- atoms.
DOI: 10.17188/1719393
title: Materials Data on Mn3OF5 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: 10.17188/1719394
title: Materials Data on SrP11H28N9 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: 10.17188/1719395
title: Materials Data on Sr3Ca(FeO3)4 by Materials Project

description: Sr3Ca(FeO3)4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.17 Å. In the second Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra and faces with eight FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.56–3.04 Å. In the third Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra and faces with eight FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.56–3.05 Å. Ca is bonded in a 12-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.66 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–19°. There are a spread of Fe–O bond distances ranging from 1.95–1.98 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–19°. There are a spread of Fe–O bond distances ranging from 1.95–1.98 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to three Sr, one Ca, and two Fe atoms. In the second O site, O is bonded in a 6-coordinate geometry to three Sr, one Ca, and two Fe atoms. In the third O site, O is bonded in a 5-coordinate geometry to three Sr, one Ca, and two Fe atoms. In the fourth O site, O is bonded in a 5-coordinate geometry to three Sr and two Fe atoms. In the fifth O site, O is bonded in a 4-coordinate geometry to two equivalent Sr, one Ca, and two equivalent Fe atoms. In the sixth O site, O is bonded in a 6-coordinate geometry to four Sr and two equivalent Fe atoms. In the seventh O site, O is bonded in a 5-coordinate geometry to two equivalent Sr, one Ca, and two equivalent Fe atoms. In the eighth O site, O is bonded in a 6-coordinate geometry to four Sr and two equivalent Fe atoms.
DOI: 10.17188/1719396
title: Materials Data on KSrB(PO4)2 by Materials Project

description: KSrBP2O8 crystallizes in the monoclinic Cc 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 2.72–3.42 Å. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.13 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four PO4 tetrahedra. There is two shorter (1.46 Å) and two longer (1.47 Å) B–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Sr2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Sr2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Sr2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two equivalent Sr2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one B3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one B3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one B3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one B3+, and one P5+ atom.
DOI: 10.17188/1719397
title: Materials Data on BaSrBi3 by Materials Project

description: BaSrBi3 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eight Bi atoms. There are a spread of Ba–Bi bond distances ranging from 3.63–3.94 Å. Sr is bonded in a 8-coordinate geometry to eight Bi atoms. There are a spread of Sr–Bi bond distances ranging from 3.40–3.67 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 6-coordinate geometry to two equivalent Ba and four equivalent Sr atoms. In the second Bi site, Bi is bonded in a 4-coordinate geometry to three equivalent Ba and two equivalent Sr atoms.
DOI: 10.17188/1719398
title: Materials Data on Nb2SiTe4 by Materials Project

description: Nb2SiTe4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Nb2SiTe4 sheet oriented in the (0, 0, 1) direction. Nb2+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Nb–Te bond distances ranging from 2.83–2.98 Å. Si4+ is bonded in a square co-planar geometry to four Te2- atoms. All Si–Te bond lengths are 2.74 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to three equivalent Nb2+ and one Si4+ atom. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to three equivalent Nb2+ and one Si4+ atom.
DOI: 10.17188/1719399
title: Materials Data on Mo6NO18 by Materials Project

description: (MoO3)12N2 crystallizes in the trigonal P3 space group. The structure is three-dimensional and consists of one ammonia molecule and one MoO3 framework. In the MoO3 framework, Mo+5.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.47 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mo+5.50+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mo+5.50+ atoms. There are one shorter (1.75 Å) and one longer (2.47 Å) O–Mo bond lengths. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mo+5.50+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mo+5.50+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.50+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.50+ atom. The O–Mo bond length is 1.70 Å.
DOI: 10.17188/1719400
title: Materials Data on Rb2LiCeCl6 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