cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1752517
title: Materials Data on Yb4CdS7 by Materials Project

description: Yb4CdS7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Yb–S bond distances ranging from 2.71–3.34 Å. In the second Yb3+ site, Yb3+ is bonded to seven S2- atoms to form distorted YbS7 pentagonal bipyramids that share corners with six YbS6 octahedra, edges with two equivalent CdS6 octahedra, edges with four YbS6 octahedra, and faces with two equivalent YbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 11–49°. There are a spread of Yb–S bond distances ranging from 2.72–3.13 Å. In the third Yb3+ site, Yb3+ is bonded to six S2- atoms to form YbS6 octahedra that share a cornercorner with one YbS6 octahedra, a cornercorner with one CdS6 octahedra, corners with four equivalent YbS7 pentagonal bipyramids, edges with two equivalent YbS6 octahedra, and an edgeedge with one YbS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 77–80°. There are a spread of Yb–S bond distances ranging from 2.68–2.87 Å. In the fourth Yb3+ site, Yb3+ is bonded to six S2- atoms to form YbS6 octahedra that share a cornercorner with one YbS6 octahedra, corners with two equivalent CdS6 octahedra, corners with two equivalent YbS7 pentagonal bipyramids, edges with two equivalent YbS6 octahedra, edges with three equivalent CdS6 octahedra, and edges with three equivalent YbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 2–80°. There are a spread of Yb–S bond distances ranging from 2.66–2.95 Å. Cd2+ is bonded to six S2- atoms to form distorted CdS6 octahedra that share corners with three YbS6 octahedra, edges with two equivalent CdS6 octahedra, edges with three equivalent YbS6 octahedra, and edges with two equivalent YbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 2–77°. There are a spread of Cd–S bond distances ranging from 2.52–3.04 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Yb3+, one Cd2+, and one S2- atom. The S–S bond length is 2.13 Å. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Yb3+, two equivalent Cd2+, and one S2- atom. The S–S bond length is 2.11 Å. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Yb3+ and one S2- atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Yb3+ and one S2- atom. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb3+ and one Cd2+ atom. In the sixth S2- site, S2- is bonded to four Yb3+ atoms to form SYb4 trigonal pyramids that share corners with two equivalent SYb4 trigonal pyramids and edges with two equivalent SYb4Cd2 octahedra. In the seventh S2- site, S2- is bonded to four Yb3+ and two equivalent Cd2+ atoms to form SYb4Cd2 octahedra that share edges with two equivalent SYb4Cd2 octahedra and edges with two equivalent SYb4 trigonal pyramids.
DOI: 10.17188/1752518
title: Materials Data on VTeRu by Materials Project

description: VRuTe is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. V is bonded to four equivalent Ru and six equivalent Te atoms to form a mixture of distorted face and corner-sharing VTe6Ru4 tetrahedra. All V–Ru bond lengths are 2.63 Å. All V–Te bond lengths are 3.04 Å. Ru is bonded in a body-centered cubic geometry to four equivalent V and four equivalent Te atoms. All Ru–Te bond lengths are 2.63 Å. Te is bonded in a 10-coordinate geometry to six equivalent V and four equivalent Ru atoms.
DOI: 10.17188/1752519
title: Materials Data on TiCd3 by Materials Project

description: TiCd3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti is bonded to twelve equivalent Cd atoms to form TiCd12 cuboctahedra that share corners with six equivalent TiCd12 cuboctahedra, corners with twelve equivalent CdTi4Cd8 cuboctahedra, edges with eighteen equivalent CdTi4Cd8 cuboctahedra, faces with eight equivalent TiCd12 cuboctahedra, and faces with twelve equivalent CdTi4Cd8 cuboctahedra. There are six shorter (2.99 Å) and six longer (3.10 Å) Ti–Cd bond lengths. Cd is bonded to four equivalent Ti and eight equivalent Cd atoms to form distorted CdTi4Cd8 cuboctahedra that share corners with four equivalent TiCd12 cuboctahedra, corners with fourteen equivalent CdTi4Cd8 cuboctahedra, edges with six equivalent TiCd12 cuboctahedra, edges with twelve equivalent CdTi4Cd8 cuboctahedra, faces with four equivalent TiCd12 cuboctahedra, and faces with sixteen equivalent CdTi4Cd8 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.03–3.16 Å.
DOI: 10.17188/1752520
title: Materials Data on MgB3O13 by Materials Project

description: MgB3O13 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two MgB3O13 clusters. Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.98–2.58 Å. There are three 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 1.34–1.41 Å. In the second B site, B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.42–1.51 Å. In the third 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 1.36–1.40 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one B atom. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.27 Å. In the third O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Mg and one B atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Mg and one B atom. In the sixth O site, O is bonded in a single-bond geometry to one Mg atom. In the seventh O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the eighth 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 ninth O site, O is bonded in a water-like geometry to one Mg and one B atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Mg and one O atom. In the eleventh O site, O is bonded in a water-like geometry to two B atoms. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the thirteenth O site, O is bonded in a water-like geometry to two B atoms.
DOI: 10.17188/1752521
title: Materials Data on Eu3DySb3 by Materials Project

description: DyEu3Sb3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Dy3+ is bonded to six Sb3- atoms to form distorted DySb6 octahedra that share corners with two equivalent DySb6 octahedra, corners with thirteen EuSb6 octahedra, edges with two equivalent DySb6 octahedra, edges with four EuSb6 octahedra, and faces with five EuSb6 octahedra. The corner-sharing octahedra tilt angles range from 16–51°. There are a spread of Dy–Sb bond distances ranging from 3.11–3.46 Å. There are three inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded to six Sb3- atoms to form distorted EuSb6 octahedra that share corners with three equivalent DySb6 octahedra, corners with twelve EuSb6 octahedra, edges with six EuSb6 octahedra, faces with two EuSb6 octahedra, and faces with three equivalent DySb6 octahedra. The corner-sharing octahedra tilt angles range from 16–52°. There are a spread of Eu–Sb bond distances ranging from 3.20–3.48 Å. In the second Eu2+ site, Eu2+ is bonded to six Sb3- atoms to form distorted EuSb6 octahedra that share corners with five equivalent DySb6 octahedra, corners with ten EuSb6 octahedra, edges with two equivalent DySb6 octahedra, edges with four EuSb6 octahedra, a faceface with one DySb6 octahedra, and faces with four EuSb6 octahedra. The corner-sharing octahedra tilt angles range from 18–52°. There are a spread of Eu–Sb bond distances ranging from 3.22–3.51 Å. In the third Eu2+ site, Eu2+ is bonded to six Sb3- atoms to form distorted EuSb6 octahedra that share corners with five equivalent DySb6 octahedra, corners with ten EuSb6 octahedra, edges with two equivalent DySb6 octahedra, edges with four EuSb6 octahedra, a faceface with one DySb6 octahedra, and faces with four EuSb6 octahedra. The corner-sharing octahedra tilt angles range from 18–51°. There are a spread of Eu–Sb bond distances ranging from 3.21–3.52 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to two equivalent Dy3+ and six Eu2+ atoms. In the second Sb3- site, Sb3- is bonded in a 8-coordinate geometry to two equivalent Dy3+ and six Eu2+ atoms. In the third Sb3- site, Sb3- is bonded to two equivalent Dy3+ and six Eu2+ atoms to form a mixture of distorted corner and face-sharing SbEu6Dy2 hexagonal bipyramids.
DOI: 10.17188/1752522
title: Materials Data on GeH4 by Materials Project

description: GeH4 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of two hydrogen molecules and two GeH2 ribbons oriented in the (0, 0, 1) direction. In each GeH2 ribbon, Ge2+ is bonded in a bent 150 degrees geometry to two H+0.50- atoms. There are one shorter (2.17 Å) and one longer (2.18 Å) Ge–H bond lengths. There are two inequivalent H+0.50- sites. In the first H+0.50- site, H+0.50- is bonded in a single-bond geometry to one Ge2+ and one H+0.50- atom. The H–H bond length is 0.80 Å. In the second H+0.50- site, H+0.50- is bonded in a single-bond geometry to one Ge2+ and one H+0.50- atom.
DOI: 10.17188/1752523
title: Materials Data on CsMnCrF6 by Materials Project

description: CsMnCrF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded to six F1- atoms to form distorted CsF6 octahedra that share corners with six equivalent CrF6 octahedra and corners with six equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 65–72°. There are a spread of Cs–F bond distances ranging from 3.17–3.49 Å. Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent CrF6 octahedra, corners with four equivalent MnF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 37–72°. There is four shorter (1.95 Å) and two longer (1.98 Å) Cr–F bond length. Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two equivalent MnF6 octahedra, corners with four equivalent CrF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 43–72°. There are two shorter (2.09 Å) and four longer (2.15 Å) Mn–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Cs1+ and two equivalent Cr3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Cs1+ and two equivalent Mn2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Cr3+, and one Mn2+ atom.
DOI: 10.17188/1752524
title: Materials Data on Al2(Ni7B2)3 by Materials Project

description: Al2(Ni7B2)3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent Ni sites. In the first Ni site, Ni is bonded to one Al and three equivalent B atoms to form a mixture of edge and corner-sharing NiAlB3 tetrahedra. The Ni–Al bond length is 2.40 Å. All Ni–B bond lengths are 2.08 Å. In the second Ni site, Ni is bonded in a distorted bent 150 degrees geometry to one Ni and two equivalent B atoms. The Ni–Ni bond length is 2.50 Å. Both Ni–B bond lengths are 2.08 Å. In the third Ni site, Ni is bonded in a cuboctahedral geometry to twelve equivalent Ni atoms. Al is bonded in a distorted tetrahedral geometry to four equivalent Ni atoms. B is bonded in a 8-coordinate geometry to eight Ni atoms.
DOI: 10.17188/1752525
title: Materials Data on LiMnP2HO7 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: 10.17188/1752526
title: Materials Data on NaAg2Sn by Materials Project

description: NaAg2Sn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded in a distorted body-centered cubic geometry to eight equivalent Ag and six equivalent Sn atoms. All Na–Ag bond lengths are 3.01 Å. All Na–Sn bond lengths are 3.47 Å. Ag is bonded in a distorted body-centered cubic geometry to four equivalent Na and four equivalent Sn atoms. All Ag–Sn bond lengths are 3.01 Å. Sn is bonded in a 8-coordinate geometry to six equivalent Na and eight equivalent Ag atoms.
DOI: 10.17188/1752527
title: Materials Data on LiMnF3 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: 10.17188/1752528
title: Materials Data on La3SnN by Materials Project

description: La3SnN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. La is bonded in a linear geometry to four equivalent Sn and two equivalent N atoms. All La–Sn bond lengths are 3.62 Å. Both La–N bond lengths are 2.56 Å. Sn is bonded to twelve equivalent La atoms to form SnLa12 cuboctahedra that share corners with twelve equivalent SnLa12 cuboctahedra, faces with six equivalent SnLa12 cuboctahedra, and faces with eight equivalent NLa6 octahedra. N is bonded to six equivalent La atoms to form NLa6 octahedra that share corners with six equivalent NLa6 octahedra and faces with eight equivalent SnLa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1752529
title: Materials Data on Ac3Cd by Materials Project

description: Ac3Cd is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ac is bonded in a 12-coordinate geometry to eight equivalent Ac and four equivalent Cd atoms. There are a spread of Ac–Ac bond distances ranging from 3.70–4.03 Å. There are two shorter (3.69 Å) and two longer (3.86 Å) Ac–Cd bond lengths. Cd is bonded to twelve equivalent Ac atoms to form a mixture of corner and face-sharing CdAc12 cuboctahedra.
DOI: 10.17188/1752530
title: Materials Data on ThUTe2 by Materials Project

description: UThTe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. U is bonded to six Te atoms to form UTe6 octahedra that share corners with six equivalent UTe6 octahedra, edges with four equivalent UTe6 octahedra, and edges with eight equivalent ThTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.12 Å) and two longer (3.13 Å) U–Te bond lengths. Th is bonded to six Te atoms to form ThTe6 octahedra that share corners with six equivalent ThTe6 octahedra, edges with four equivalent ThTe6 octahedra, and edges with eight equivalent UTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.12 Å) and two longer (3.13 Å) Th–Te bond lengths. There are two inequivalent Te sites. In the first Te site, Te is bonded to four equivalent U and two equivalent Th atoms to form a mixture of edge and corner-sharing TeTh2U4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te site, Te is bonded to two equivalent U and four equivalent Th atoms to form TeTh4U2 octahedra that share corners with six equivalent TeTh4U2 octahedra and edges with twelve TeTh2U4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1752531
title: Materials Data on Cs2UF7 by Materials Project

description: Cs2UF7 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 1-coordinate geometry to eight F1- atoms. There are a spread of Cs–F bond distances ranging from 2.65–3.46 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Cs–F bond distances ranging from 2.77–3.36 Å. U5+ is bonded in an octahedral geometry to six F1- atoms. There are five shorter (2.09 Å) and one longer (2.11 Å) U–F bond lengths. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two Cs1+ and one U5+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one U5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three Cs1+ and one U5+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one U5+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one U5+ atom. In the sixth F1- site, F1- is bonded in a trigonal planar geometry to three Cs1+ atoms. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to two Cs1+ and one U5+ atom.
DOI: 10.17188/1752532
title: Materials Data on AlH5(SeO4)2 by Materials Project

description: AlH5(SeO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Al3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Al–O bond distances ranging from 1.88–1.98 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.78 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Al3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one H1+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one Se4+ atom.
DOI: 10.17188/1752533
title: Materials Data on ZrSnRu2 by Materials Project

description: ZrRu2Sn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a body-centered cubic geometry to eight equivalent Ru and six equivalent Sn atoms. All Zr–Ru bond lengths are 2.81 Å. All Zr–Sn bond lengths are 3.24 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Zr and four equivalent Sn atoms. All Ru–Sn bond lengths are 2.81 Å. Sn is bonded in a distorted body-centered cubic geometry to six equivalent Zr and eight equivalent Ru atoms.
DOI: 10.17188/1752534
title: Materials Data on Li4V3CrO8 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: 10.17188/1752535
title: Materials Data on Lu2Ga5Ni12 by Materials Project

description: Lu2Ni12Ga5 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Lu–Ni bond distances ranging from 2.86–3.26 Å. In the second Lu site, Lu is bonded in a 8-coordinate geometry to twelve Ni and eight Ga atoms. There are six shorter (2.93 Å) and six longer (3.12 Å) Lu–Ni bond lengths. There are two shorter (2.96 Å) and six longer (3.18 Å) Lu–Ga bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to two Lu, six Ni, and four Ga atoms to form distorted NiLu2Ga4Ni6 cuboctahedra that share corners with four equivalent GaLu2Ga2Ni8 cuboctahedra, corners with twenty NiLu2Ga4Ni6 cuboctahedra, edges with two equivalent GaLu2Ga2Ni8 cuboctahedra, edges with three NiLu3Ga3Ni6 cuboctahedra, faces with four equivalent GaLu2Ga2Ni8 cuboctahedra, and faces with seventeen NiLu2Ga4Ni6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.52–2.67 Å. There are two shorter (2.47 Å) and two longer (2.86 Å) Ni–Ga bond lengths. In the second Ni site, Ni is bonded to three Lu, six Ni, and three Ga atoms to form distorted NiLu3Ga3Ni6 cuboctahedra that share corners with five equivalent GaLu2Ga2Ni8 cuboctahedra, corners with eighteen NiLu3Ga3Ni6 cuboctahedra, edges with three equivalent GaLu2Ga2Ni8 cuboctahedra, edges with seven NiLu3Ga3Ni6 cuboctahedra, faces with two equivalent GaLu2Ga2Ni8 cuboctahedra, and faces with eighteen NiLu2Ga4Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.43 Å. There are two shorter (2.42 Å) and one longer (2.62 Å) Ni–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 5-coordinate geometry to one Lu, nine Ni, and four Ga atoms. There are one shorter (2.37 Å) and three longer (2.58 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to two equivalent Lu, eight Ni, and two equivalent Ga atoms to form distorted GaLu2Ga2Ni8 cuboctahedra that share corners with four equivalent GaLu2Ga2Ni8 cuboctahedra, corners with eighteen NiLu3Ga3Ni6 cuboctahedra, edges with ten NiLu3Ga3Ni6 cuboctahedra, faces with six equivalent GaLu2Ga2Ni8 cuboctahedra, and faces with twelve NiLu2Ga4Ni6 cuboctahedra.