cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1713421
title: Materials Data on Fe(PO3)4 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: 10.17188/1713422
title: Materials Data on TbBiPd by Materials Project

description: TbPdBi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Tb is bonded to four equivalent Pd and six equivalent Bi atoms to form a mixture of distorted face and corner-sharing TbBi6Pd4 tetrahedra. All Tb–Pd bond lengths are 2.92 Å. All Tb–Bi bond lengths are 3.37 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Tb and four equivalent Bi atoms. All Pd–Bi bond lengths are 2.92 Å. Bi is bonded in a 10-coordinate geometry to six equivalent Tb and four equivalent Pd atoms.
DOI: 10.17188/1713423
title: Materials Data on YMgSe3 by Materials Project

description: MgYSe3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent Se+1.67- atoms to form MgSe6 octahedra that share corners with nine equivalent YSe6 octahedra, edges with three equivalent MgSe6 octahedra, and a faceface with one YSe6 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are three shorter (2.70 Å) and three longer (2.77 Å) Mg–Se bond lengths. Y3+ is bonded to six equivalent Se+1.67- atoms to form YSe6 octahedra that share corners with nine equivalent MgSe6 octahedra, edges with three equivalent YSe6 octahedra, and a faceface with one MgSe6 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are three shorter (2.84 Å) and three longer (2.87 Å) Y–Se bond lengths. Se+1.67- is bonded in a rectangular see-saw-like geometry to two equivalent Mg2+ and two equivalent Y3+ atoms.
DOI: 10.17188/1713424
title: Materials Data on Li4Co(BO3)2 by Materials Project

description: Li4Co(BO3)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with three equivalent LiO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, edges with two equivalent CoO6 octahedra, edges with two equivalent LiO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.92–2.23 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three equivalent CoO6 octahedra, corners with two equivalent LiO4 tetrahedra, corners with three equivalent LiO5 trigonal bipyramids, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 22–76°. There are a spread of Li–O bond distances ranging from 1.88–2.00 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with four equivalent LiO5 trigonal bipyramids. There are four shorter (2.17 Å) and two longer (2.37 Å) Co–O bond lengths. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.43 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, two equivalent Co2+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLi2Co2B trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Co2+, and one B3+ atom. In the third O2- site, O2- is bonded to four Li1+ and one B3+ atom to form a mixture of distorted edge and corner-sharing OLi4B trigonal bipyramids.
DOI: 10.17188/1713425
title: Materials Data on BaSrMgTeO6 by Materials Project

description: BaSrMgTeO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent MgO6 octahedra, and faces with four equivalent TeO6 octahedra. All Ba–O bond lengths are 2.88 Å. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent MgO6 octahedra, and faces with four equivalent TeO6 octahedra. All Sr–O bond lengths are 2.88 Å. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent TeO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.11 Å. Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent MgO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Te–O bond lengths are 1.95 Å. O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, one Mg2+, and one Te6+ atom.
DOI: 10.17188/1713426
title: Materials Data on ZnS 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: 10.17188/1713427
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to six Se2- atoms to form distorted CeSe6 pentagonal pyramids that share corners with three CeSe7 pentagonal bipyramids, corners with two equivalent CeSe6 pentagonal pyramids, and edges with five CeSe7 pentagonal bipyramids. There are a spread of Ce–Se bond distances ranging from 2.79–3.00 Å. In the second Ce4+ site, Ce4+ is bonded to seven Se2- atoms to form distorted CeSe7 pentagonal bipyramids that share corners with two equivalent CeSe7 pentagonal bipyramids, corners with two equivalent CeSe6 pentagonal pyramids, edges with four equivalent CeSe7 pentagonal bipyramids, and edges with two equivalent CeSe6 pentagonal pyramids. There are a spread of Ce–Se bond distances ranging from 2.89–3.00 Å. In the third Ce4+ site, Ce4+ is bonded to seven Se2- atoms to form distorted CeSe7 pentagonal bipyramids that share corners with two equivalent CeSe7 pentagonal bipyramids, a cornercorner with one CeSe6 pentagonal pyramid, edges with four equivalent CeSe7 pentagonal bipyramids, and edges with three equivalent CeSe6 pentagonal pyramids. There are a spread of Ce–Se bond distances ranging from 2.87–2.95 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three Ce4+ atoms. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three Ce4+ atoms. In the third Se2- site, Se2- is bonded to four Ce4+ atoms to form a mixture of distorted edge and corner-sharing SeCe4 tetrahedra. In the fourth Se2- site, Se2- is bonded to four Ce4+ atoms to form a mixture of distorted edge and corner-sharing SeCe4 trigonal pyramids. In the fifth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three Ce4+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three Ce4+ atoms.
DOI: 10.17188/1713428
title: Materials Data on Rb2Cu(Cl2O)2 by Materials Project

description: Rb2Cu(OCl2)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Rb is bonded in a body-centered cubic geometry to eight Cl atoms. There are four shorter (3.41 Å) and four longer (3.42 Å) Rb–Cl bond lengths. Cu is bonded in a 6-coordinate geometry to two equivalent O and four Cl atoms. Both Cu–O bond lengths are 1.76 Å. There are two shorter (2.22 Å) and two longer (2.91 Å) Cu–Cl bond lengths. O is bonded in a single-bond geometry to one Cu atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent Rb and one Cu atom. In the second Cl site, Cl is bonded to four equivalent Rb and one Cu atom to form a mixture of corner and edge-sharing ClRb4Cu square pyramids.
DOI: 10.17188/1713429
title: Materials Data on Mn2NiSb by Materials Project

description: Mn2NiSb crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 4-coordinate geometry to four equivalent Mn, four equivalent Ni, and six equivalent Sb atoms. All Mn–Mn bond lengths are 2.62 Å. All Mn–Ni bond lengths are 2.62 Å. All Mn–Sb bond lengths are 3.02 Å. In the second Mn site, Mn is bonded to four equivalent Mn and four equivalent Sb atoms to form distorted edge-sharing MnMn4Sb4 tetrahedra. All Mn–Sb bond lengths are 2.62 Å. Ni is bonded in a distorted body-centered cubic geometry to four equivalent Mn and four equivalent Sb atoms. All Ni–Sb bond lengths are 2.62 Å. Sb is bonded in a distorted body-centered cubic geometry to ten Mn and four equivalent Ni atoms.
DOI: 10.17188/1713430
title: Materials Data on Li4Ti3Mn3(SbO8)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: 10.17188/1713431
title: Materials Data on Pr5(C2Br)3 by Materials Project

description: Pr5(C2Br)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to five C2- and three Br1- atoms. There are a spread of Pr–C bond distances ranging from 2.53–2.78 Å. There are two shorter (3.12 Å) and one longer (3.22 Å) Pr–Br bond lengths. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to five C2- and three Br1- atoms. There are a spread of Pr–C bond distances ranging from 2.51–2.81 Å. There are two shorter (3.13 Å) and one longer (3.18 Å) Pr–Br bond lengths. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to five C2- and three Br1- atoms. There are a spread of Pr–C bond distances ranging from 2.45–2.74 Å. There are two shorter (3.05 Å) and one longer (3.28 Å) Pr–Br bond lengths. In the fourth Pr3+ site, Pr3+ is bonded in a 10-coordinate geometry to nine C2- and one Br1- atom. There are a spread of Pr–C bond distances ranging from 2.49–2.95 Å. The Pr–Br bond length is 3.53 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to six C2- and two equivalent Br1- atoms. There are a spread of Pr–C bond distances ranging from 2.53–2.81 Å. Both Pr–Br bond lengths are 3.10 Å. There are six inequivalent C2- sites. In the first C2- site, C2- is bonded in a 6-coordinate geometry to five Pr3+ and one C2- atom. The C–C bond length is 1.34 Å. In the second C2- site, C2- is bonded in a 6-coordinate geometry to five Pr3+ and one C2- atom. The C–C bond length is 1.31 Å. In the third C2- site, C2- is bonded in a 6-coordinate geometry to five Pr3+ and one C2- atom. The C–C bond length is 1.32 Å. In the fourth C2- site, C2- is bonded in a 6-coordinate geometry to five Pr3+ and one C2- atom. In the fifth C2- site, C2- is bonded in a 6-coordinate geometry to five Pr3+ and one C2- atom. The C–C bond length is 1.33 Å. In the sixth C2- site, C2- is bonded in a 6-coordinate geometry to five Pr3+ and one C2- atom. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the second Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four Pr3+ atoms. In the third Br1- site, Br1- is bonded to five Pr3+ atoms to form distorted edge-sharing BrPr5 square pyramids.
DOI: 10.17188/1713433
title: Materials Data on Ba2NO6 by Materials Project

description: Ba2NO6 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ba is bonded in a 9-coordinate geometry to nine O atoms. There are six shorter (2.82 Å) and three longer (2.97 Å) Ba–O bond lengths. N is bonded in a trigonal planar geometry to three equivalent O atoms. All N–O bond lengths are 1.27 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one N atom. In the second O site, O is bonded in a rectangular see-saw-like geometry to four equivalent Ba atoms.
DOI: 10.17188/1713435
title: Materials Data on LuGe2Os by Materials Project

description: LuOsGe2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 12-coordinate geometry to four Os and eight Ge atoms. There are a spread of Lu–Os bond distances ranging from 3.14–3.24 Å. There are a spread of Lu–Ge bond distances ranging from 2.81–3.12 Å. In the second Lu site, Lu is bonded in a 7-coordinate geometry to six Os and seven Ge atoms. There are a spread of Lu–Os bond distances ranging from 3.21–3.34 Å. There are a spread of Lu–Ge bond distances ranging from 2.90–3.07 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded in a 12-coordinate geometry to five Lu, one Os, and six Ge atoms. The Os–Os bond length is 2.91 Å. There are a spread of Os–Ge bond distances ranging from 2.47–2.77 Å. In the second Os site, Os is bonded in a 12-coordinate geometry to four Lu, two equivalent Os, and six Ge atoms. There are a spread of Os–Ge bond distances ranging from 2.57–2.65 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to five Lu and four Os atoms. In the second Ge site, Ge is bonded in a 7-coordinate geometry to three Lu, three Os, and one Ge atom. The Ge–Ge bond length is 2.55 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Lu, two equivalent Os, and one Ge atom. The Ge–Ge bond length is 2.63 Å. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to six Lu, two equivalent Os, and one Ge atom. The Ge–Ge bond length is 2.58 Å. In the fifth Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Lu and four Os atoms.
DOI: 10.17188/1713436
title: Materials Data on LiMg by Materials Project

description: LiMg is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. All Li–Mg bond lengths are 2.96 Å. Mg is bonded in a body-centered cubic geometry to eight equivalent Li atoms.
DOI: 10.17188/1713437
title: Materials Data on Na3Li3Fe2P2(CO7)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: 10.17188/1713438
title: Materials Data on Nb6O15F by Materials Project

description: Nb6O15F crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are four inequivalent Nb sites. In the first Nb site, Nb is bonded to five O and two equivalent F atoms to form NbO5F2 pentagonal bipyramids that share corners with two equivalent NbO5F2 pentagonal bipyramids and edges with five NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 2.00–2.12 Å. Both Nb–F bond lengths are 1.99 Å. In the second Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and an edgeedge with one NbO5F2 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 5–40°. There are a spread of Nb–O bond distances ranging from 1.93–2.20 Å. In the third Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and an edgeedge with one NbO5F2 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–40°. There are a spread of Nb–O bond distances ranging from 1.94–2.20 Å. In the fourth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and an edgeedge with one NbO5F2 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 6–40°. There are a spread of Nb–O bond distances ranging from 1.91–2.13 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Nb atoms. In the second O site, O is bonded in a linear geometry to two equivalent Nb atoms. In the third O site, O is bonded in a linear geometry to two equivalent Nb atoms. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Nb atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to three Nb atoms. In the sixth O site, O is bonded in a trigonal planar geometry to three Nb atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Nb atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Nb atoms. In the ninth O site, O is bonded in a linear geometry to two equivalent Nb atoms. F is bonded in a linear geometry to two equivalent Nb atoms.
DOI: 10.17188/1713442
title: Materials Data on KLiHoF5 by Materials Project

description: KLiHoF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.64–3.16 Å. Li1+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.88–2.65 Å. Ho3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ho–F bond distances ranging from 2.22–2.34 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+, two equivalent Li1+, and one Ho3+ atom. In the second F1- site, F1- is bonded in a 5-coordinate geometry to two equivalent K1+, one Li1+, and two equivalent Ho3+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Ho3+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one K1+, one Li1+, and two equivalent Ho3+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+, one Li1+, and one Ho3+ atom.
DOI: 10.17188/1713443
title: Materials Data on KNd(MoO4)2 by Materials Project

description: KNd(MoO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.44 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.73 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–2.52 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Nd3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Nd3+, and two equivalent Mo6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Nd3+, and one Mo6+ atom.
DOI: 10.17188/1713444
title: Materials Data on Mg(BO2)12 by Materials Project

description: Mg(BO2)12 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Mg(BO2)12 sheet oriented in the (0, 0, 1) direction. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with eight BO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.18 Å. There are six inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.38 Å. In the third B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one MgO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There is two shorter (1.45 Å) and two longer (1.47 Å) B–O bond length. In the fourth B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three BO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of B–O bond distances ranging from 1.45–1.49 Å. In the fifth B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of B–O bond distances ranging from 1.45–1.50 Å. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Mg and one B atom. In the second O site, O is bonded in a trigonal planar geometry to one Mg and two B atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to one Mg and two B atoms. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to two B atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eleventh O site, O is bonded in a single-bond geometry to one B atom. In the twelfth O site, O is bonded in a single-bond geometry to one B atom.