cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1757322
title: Materials Data on Nd2S4N2O17 by Materials Project

description: Nd2S4O17N2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of two ammonia molecules and one Nd2S4O17 framework. In the Nd2S4O17 framework, there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.70 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.42–2.56 Å. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.47 Å. In the second S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.48 Å. In the third S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. In the fourth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Nd3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Nd3+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one Nd3+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ atom.
DOI: 10.17188/1757323
title: Materials Data on Mn9Ir2N9 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: 10.17188/1757324
title: Materials Data on MgIO12 by Materials Project

description: MgO12I crystallizes in the monoclinic Pc space group. The structure is one-dimensional and consists of one MgO12I ribbon oriented in the (0, 0, 1) direction. Mg is bonded to five O atoms to form distorted MgO5 trigonal bipyramids that share a cornercorner with one IO6 octahedra and an edgeedge with one IO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Mg–O bond distances ranging from 1.94–2.23 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.92 Å. In the second O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.92 Å. In the third O site, O is bonded in an L-shaped geometry to one Mg and one I atom. The O–I bond length is 1.86 Å. In the fourth O site, O is bonded in a water-like geometry to one Mg and one I atom. The O–I bond length is 1.85 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Mg and one I atom. The O–I bond length is 1.84 Å. In the sixth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.95 Å. In the seventh O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.26 Å. In the eighth O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.32 Å. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.32 Å. In the tenth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.26 Å. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one O atom. I is bonded to six O atoms to form IO6 octahedra that share a cornercorner with one MgO5 trigonal bipyramid and an edgeedge with one MgO5 trigonal bipyramid.
DOI: 10.17188/1757325
title: Materials Data on Ca3MoN3 by Materials Project

description: Ca3MoN3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to five equivalent N3- atoms. There are a spread of Ca–N bond distances ranging from 2.50–3.07 Å. Mo3+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Mo–N bond lengths are 1.88 Å. N3- is bonded in a 5-coordinate geometry to five equivalent Ca2+ and one Mo3+ atom.
DOI: 10.17188/1757326
title: Materials Data on Li2HN by Materials Project

description: Li2NH crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two equivalent Li1+ and four N3- atoms to form distorted corner-sharing LiLi2N4 tetrahedra. There are one shorter (2.21 Å) and one longer (2.39 Å) Li–Li bond lengths. There are a spread of Li–N bond distances ranging from 1.95–2.07 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four N3- and two equivalent H1+ atoms. There are a spread of Li–N bond distances ranging from 2.15–2.32 Å. Both Li–H bond lengths are 2.19 Å. In the third Li1+ site, Li1+ is bonded in a 8-coordinate geometry to two equivalent Li1+, four N3-, and two H1+ atoms. There are one shorter (2.20 Å) and one longer (2.25 Å) Li–Li bond lengths. There are a spread of Li–N bond distances ranging from 2.12–2.17 Å. There is one shorter (1.93 Å) and one longer (2.00 Å) Li–H bond length. In the fourth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one Li1+, three N3-, and two H1+ atoms. The Li–Li bond length is 2.34 Å. There are two shorter (2.12 Å) and one longer (2.14 Å) Li–N bond lengths. There are one shorter (2.07 Å) and one longer (2.11 Å) Li–H bond lengths. In the fifth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one Li1+, three N3-, and two H1+ atoms. The Li–Li bond length is 2.26 Å. There are a spread of Li–N bond distances ranging from 2.10–2.14 Å. There are one shorter (2.04 Å) and one longer (2.18 Å) Li–H bond lengths. In the sixth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to eight Li1+ and six N3- atoms. There are a spread of Li–N bond distances ranging from 2.28–2.56 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to eight Li1+ and one H1+ atom. The N–H bond length is 1.04 Å. In the second N3- site, N3- is bonded in a distorted single-bond geometry to eight Li1+ and one H1+ atom. The N–H bond length is 1.04 Å. In the third N3- site, N3- is bonded in a distorted single-bond geometry to seven Li1+ and one H1+ atom. The N–H bond length is 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to three Li1+ and one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to three Li1+ and one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to three Li1+ and one N3- atom.
DOI: 10.17188/1757327
title: Materials Data on CePu by Materials Project

description: Pu(Ce) crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded to six equivalent Pu and six Ce atoms to form PuCe6Pu6 cuboctahedra that share corners with twelve PuCe6Pu6 cuboctahedra, edges with twelve PuCe6Pu6 cuboctahedra, edges with twelve CeCe6Pu6 cuboctahedra, faces with six equivalent PuCe6Pu6 cuboctahedra, and faces with twelve CeCe6Pu6 cuboctahedra. All Pu–Pu bond lengths are 3.30 Å. All Pu–Ce bond lengths are 3.25 Å. In the second Pu site, Pu is bonded to ten equivalent Pu and six Ce atoms to form PuCe6Pu10 cuboctahedra that share corners with ten CeCe6Pu6 cuboctahedra, corners with twelve PuCe6Pu6 cuboctahedra, edges with eight CeCe6Pu6 cuboctahedra, edges with sixteen PuCe6Pu6 cuboctahedra, faces with sixteen equivalent PuCe6Pu10 cuboctahedra, and faces with eighteen CeCe6Pu6 cuboctahedra. There are a spread of Pu–Pu bond distances ranging from 3.30–6.59 Å. All Pu–Ce bond lengths are 3.25 Å. There are three inequivalent Ce sites. In the first Ce site, Ce is bonded to six equivalent Pu and six equivalent Ce atoms to form CeCe6Pu6 cuboctahedra that share corners with twelve CeCe6Pu6 cuboctahedra, edges with twelve equivalent PuCe6Pu6 cuboctahedra, edges with twelve CeCe6Pu6 cuboctahedra, faces with six equivalent CeCe6Pu6 cuboctahedra, and faces with twelve equivalent PuCe6Pu6 cuboctahedra. All Ce–Ce bond lengths are 3.30 Å. In the second Ce site, Ce is bonded to six Pu and six equivalent Ce atoms to form CeCe6Pu6 cuboctahedra that share corners with five equivalent PuCe6Pu10 cuboctahedra, corners with twelve CeCe6Pu6 cuboctahedra, edges with ten PuCe6Pu6 cuboctahedra, edges with twelve CeCe6Pu6 cuboctahedra, faces with six equivalent CeCe6Pu6 cuboctahedra, and faces with fifteen PuCe6Pu6 cuboctahedra. All Ce–Ce bond lengths are 3.30 Å. In the third Ce site, Ce is bonded to six Pu and six equivalent Ce atoms to form CeCe6Pu6 cuboctahedra that share corners with five equivalent PuCe6Pu10 cuboctahedra, corners with twelve CeCe6Pu6 cuboctahedra, edges with ten PuCe6Pu6 cuboctahedra, edges with twelve CeCe6Pu6 cuboctahedra, faces with six equivalent CeCe6Pu6 cuboctahedra, and faces with fifteen PuCe6Pu6 cuboctahedra. All Ce–Pu bond lengths are 3.25 Å. All Ce–Ce bond lengths are 3.30 Å.
DOI: 10.17188/1757328
title: Materials Data on Li2VNiO4 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: 10.17188/1757329
title: Materials Data on Mn2CuN2 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: 10.17188/1757330
title: Materials Data on Na2Mo(H2O3)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: 10.17188/1757331
title: Materials Data on Zn4FeSe5 by Materials Project

description: FeZn4Se5 is Chalcopyrite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Fe2+ is bonded to four Se2- atoms to form FeSe4 tetrahedra that share corners with six equivalent FeSe4 tetrahedra and corners with six ZnSe4 tetrahedra. There are one shorter (2.45 Å) and three longer (2.48 Å) Fe–Se bond lengths. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with three equivalent FeSe4 tetrahedra and corners with nine ZnSe4 tetrahedra. There are one shorter (2.48 Å) and three longer (2.49 Å) Zn–Se bond lengths. In the second Zn2+ site, Zn2+ is bonded to four Se2- atoms to form corner-sharing ZnSe4 tetrahedra. All Zn–Se bond lengths are 2.48 Å. In the third Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with three equivalent FeSe4 tetrahedra and corners with nine ZnSe4 tetrahedra. There are three shorter (2.48 Å) and one longer (2.49 Å) Zn–Se bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Fe2+ and three equivalent Zn2+ atoms to form corner-sharing SeZn3Fe tetrahedra. In the second Se2- site, Se2- is bonded to four Zn2+ atoms to form corner-sharing SeZn4 tetrahedra. In the third Se2- site, Se2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SeZn4 tetrahedra. In the fourth Se2- site, Se2- is bonded to four Zn2+ atoms to form corner-sharing SeZn4 tetrahedra. The Se–Zn bond length is 2.48 Å. In the fifth Se2- site, Se2- is bonded to three equivalent Fe2+ and one Zn2+ atom to form corner-sharing SeZnFe3 tetrahedra.
DOI: 10.17188/1757332
title: Materials Data on TaCoAs by Materials Project

description: TaCoAs crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ta is bonded in a 5-coordinate geometry to five equivalent As atoms. There are a spread of Ta–As bond distances ranging from 2.66–2.70 Å. Co is bonded in a 4-coordinate geometry to four equivalent As atoms. There are a spread of Co–As bond distances ranging from 2.33–2.39 Å. As is bonded in a 9-coordinate geometry to five equivalent Ta and four equivalent Co atoms.
DOI: 10.17188/1757333
title: Materials Data on LiMn2(PO4)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: 10.17188/1757334
title: Materials Data on Rb2GaAuI6 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: 10.17188/1757335
title: Materials Data on Na2Sn by Materials Project

description: Na2Sn crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 3-coordinate geometry to four equivalent Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.21–3.67 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to four equivalent Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.36–3.41 Å. Sn is bonded in a 9-coordinate geometry to eight Na and one Sn atom. The Sn–Sn bond length is 2.88 Å.
DOI: 10.17188/1757337
title: Materials Data on LiMn2OF3 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: 10.17188/1757338
title: Materials Data on Al2NiPt by Materials Project

description: Al2NiPt is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pt is bonded in a distorted body-centered cubic geometry to eight equivalent Al atoms. All Pt–Al bond lengths are 2.67 Å. Ni is bonded in a distorted body-centered cubic geometry to eight equivalent Al atoms. All Ni–Al bond lengths are 2.53 Å. Al is bonded in a body-centered cubic geometry to four equivalent Pt and four equivalent Ni atoms.
DOI: 10.17188/1757339
title: Materials Data on TbMgAu by Materials Project

description: MgTbAu crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to four Au atoms. There are two shorter (2.79 Å) and two longer (2.94 Å) Mg–Au bond lengths. Tb is bonded in a 5-coordinate geometry to five Au atoms. There are four shorter (3.09 Å) and one longer (3.14 Å) Tb–Au bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Tb atoms. In the second Au site, Au is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Tb atoms.
DOI: 10.17188/1757340
title: Materials Data on KNa2TiF6 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: 10.17188/1757341
title: Materials Data on Ho13(Mg2Zn27)2 by Materials Project

description: Ho13(Mg2Zn27)2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to three equivalent Ho and twelve Zn atoms. All Mg–Ho bond lengths are 3.11 Å. There are six shorter (2.82 Å) and six longer (3.15 Å) Mg–Zn bond lengths. In the second Mg site, Mg is bonded in a body-centered cubic geometry to eight Zn atoms. There are a spread of Mg–Zn bond distances ranging from 2.61–2.71 Å. There are four inequivalent Ho sites. In the first Ho site, Ho is bonded in a 3-coordinate geometry to sixteen Zn atoms. There are a spread of Ho–Zn bond distances ranging from 3.01–3.22 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to one Mg and fourteen Zn atoms. There are a spread of Ho–Zn bond distances ranging from 3.00–3.29 Å. In the third Ho site, Ho is bonded in a 11-coordinate geometry to thirteen Zn atoms. There are a spread of Ho–Zn bond distances ranging from 2.96–3.24 Å. In the fourth Ho site, Ho is bonded in a 6-coordinate geometry to fourteen Zn atoms. There are a spread of Ho–Zn bond distances ranging from 2.88–3.49 Å. There are ten inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to four Ho and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.90 Å. In the second Zn site, Zn is bonded in a 1-coordinate geometry to two Mg, three Ho, and three Zn atoms. There are two shorter (2.62 Å) and one longer (2.63 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded in a 9-coordinate geometry to three Ho and six Zn atoms. There are two shorter (2.55 Å) and two longer (2.88 Å) Zn–Zn bond lengths. In the fourth Zn site, Zn is bonded to two equivalent Ho and ten Zn atoms to form face-sharing ZnHo2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.59–2.77 Å. In the fifth Zn site, Zn is bonded in a 12-coordinate geometry to four Ho and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.54–2.97 Å. In the sixth Zn site, Zn is bonded in a 10-coordinate geometry to one Mg, four Ho, and five Zn atoms. There are two shorter (2.57 Å) and one longer (2.59 Å) Zn–Zn bond lengths. In the seventh Zn site, Zn is bonded in a 11-coordinate geometry to five Ho and six equivalent Zn atoms. In the eighth Zn site, Zn is bonded to three equivalent Ho and nine Zn atoms to form face-sharing ZnHo3Zn9 cuboctahedra. All Zn–Zn bond lengths are 2.65 Å. In the ninth Zn site, Zn is bonded in a 1-coordinate geometry to one Mg, three Ho, and five Zn atoms. In the tenth Zn site, Zn is bonded in a 1-coordinate geometry to one Mg, four Ho, and three Zn atoms.
DOI: 10.17188/1757342
title: Materials Data on Mg2VW3S8 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: 10.17188/1757344
title: Materials Data on FePO6 by Materials Project

description: FePO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.14 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–40°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one Fe atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Fe atom.
DOI: 10.17188/1757345
title: Materials Data on CsSrBr3 by Materials Project

description: CsSrBr3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.67–4.13 Å. Sr2+ is bonded to six Br1- atoms to form corner-sharing SrBr6 octahedra. The corner-sharing octahedra tilt angles range from 27–28°. There are a spread of Sr–Br bond distances ranging from 3.06–3.08 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Sr2+ atoms. In the second Br1- site, Br1- is bonded to two equivalent Cs1+ and two equivalent Sr2+ atoms to form distorted corner-sharing BrCs2Sr2 tetrahedra.
DOI: 10.17188/1757346
title: Materials Data on Li5(CoO3)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