cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1710981
title: Materials Data on Dy2CoTe2(SO7)2 by Materials Project

description: Dy2CoTe2(SO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.27–2.57 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.05–2.14 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.91 Å) and one longer (1.92 Å) Te–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Dy3+ and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Dy3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Dy3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Dy3+, one Co2+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+, one Co2+, and one Te4+ atom.
DOI: 10.17188/1710982
title: Materials Data on Li4V2Co3Ni3O16 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: 10.17188/1710983
title: Materials Data on In3Bi by Materials Project

description: BiIn3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. In is bonded to eight equivalent In and four equivalent Bi atoms to form distorted InIn8Bi4 cuboctahedra that share corners with twelve equivalent InIn8Bi4 cuboctahedra, edges with eight equivalent BiIn12 cuboctahedra, edges with sixteen equivalent InIn8Bi4 cuboctahedra, faces with four equivalent BiIn12 cuboctahedra, and faces with fourteen equivalent InIn8Bi4 cuboctahedra. All In–In bond lengths are 3.48 Å. All In–Bi bond lengths are 3.48 Å. Bi is bonded to twelve equivalent In atoms to form BiIn12 cuboctahedra that share corners with twelve equivalent BiIn12 cuboctahedra, edges with twenty-four equivalent InIn8Bi4 cuboctahedra, faces with six equivalent BiIn12 cuboctahedra, and faces with twelve equivalent InIn8Bi4 cuboctahedra.
DOI: 10.17188/1710984
title: Materials Data on Yb3Cd by Materials Project

description: Yb3Cd is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded to four equivalent Yb and four equivalent Cd atoms to form a mixture of distorted corner, edge, and face-sharing YbYb4Cd4 tetrahedra. All Yb–Yb bond lengths are 3.43 Å. All Yb–Cd bond lengths are 3.43 Å. In the second Yb site, Yb is bonded in a 8-coordinate geometry to eight equivalent Yb and six equivalent Cd atoms. All Yb–Cd bond lengths are 3.96 Å. Cd is bonded in a body-centered cubic geometry to fourteen Yb atoms.
DOI: 10.17188/1710985
title: Materials Data on LiCrB3(HO3)3 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: 10.17188/1710986
title: Materials Data on Sn3Ge by Materials Project

description: Sn3Ge is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a body-centered cubic geometry to four equivalent Sn and four equivalent Ge atoms. All Sn–Sn bond lengths are 3.21 Å. All Sn–Ge bond lengths are 3.21 Å. In the second Sn site, Sn is bonded in a body-centered cubic geometry to eight equivalent Sn atoms. Ge is bonded in a body-centered cubic geometry to eight equivalent Sn atoms.
DOI: 10.17188/1710987
title: Materials Data on Li3Mn2(PO4)3 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: 10.17188/1710988
title: Materials Data on Eu2TlSn by Materials Project

description: Eu2TlSn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Eu is bonded in a body-centered cubic geometry to four equivalent Tl and four equivalent Sn atoms. All Eu–Tl bond lengths are 3.44 Å. All Eu–Sn bond lengths are 3.44 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Eu atoms. Sn is bonded in a body-centered cubic geometry to eight equivalent Eu atoms.
DOI: 10.17188/1710989
title: Materials Data on YTiFe11N by Materials Project

description: Y(Fe11Ti)N crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Y is bonded in a linear geometry to one Ti, ten Fe, and two equivalent N atoms. The Y–Ti bond length is 3.18 Å. There are a spread of Y–Fe bond distances ranging from 3.09–3.31 Å. Both Y–N bond lengths are 2.40 Å. Ti is bonded in a 1-coordinate geometry to one Y and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.37–2.93 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to six Fe and one N atom. There are four shorter (2.46 Å) and two longer (2.64 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.92 Å. In the second Fe site, Fe is bonded in a single-bond geometry to two equivalent Ti, six Fe, and one N atom. There are four shorter (2.49 Å) and two longer (2.66 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.92 Å. In the third Fe site, Fe is bonded in a single-bond geometry to one Ti, six Fe, and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.68 Å. The Fe–N bond length is 1.92 Å. In the fourth Fe site, Fe is bonded to two equivalent Y, one Ti, and nine Fe atoms to form distorted FeY2TiFe9 cuboctahedra that share corners with ten equivalent FeY2TiFe9 cuboctahedra, corners with two equivalent NY2Fe4 octahedra, edges with four equivalent FeY2TiFe9 cuboctahedra, faces with six equivalent FeY2TiFe9 cuboctahedra, and faces with two equivalent NY2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Fe–Fe bond distances ranging from 2.40–2.64 Å. In the fifth Fe site, Fe is bonded in a 1-coordinate geometry to one Ti and eight Fe atoms. All Fe–Fe bond lengths are 2.95 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to one Y, two equivalent Ti, and eleven Fe atoms. The Fe–Fe bond length is 2.42 Å. N is bonded to two equivalent Y and four Fe atoms to form NY2Fe4 octahedra that share corners with eight equivalent FeY2TiFe9 cuboctahedra, corners with two equivalent NY2Fe4 octahedra, and faces with eight equivalent FeY2TiFe9 cuboctahedra. The corner-sharing octahedral tilt angles are 2°.
DOI: 10.17188/1710990
title: Materials Data on NaNi2P3O10 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: 10.17188/1710992
title: Materials Data on AsNF6 by Materials Project

description: N2(AsF6)2 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three ammonia molecules and three AsF6 clusters. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six equivalent F1- atoms. All As–F bond lengths are 1.78 Å. F1- is bonded in a single-bond geometry to one As5+ atom.
DOI: 10.17188/1710993
title: Materials Data on Sr2ZnWO6 by Materials Project

description: Sr2ZnWO6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–3.12 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–20°. All W–O bond lengths are 1.95 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–20°. There are four shorter (2.11 Å) and two longer (2.13 Å) Zn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Sr2+, one W6+, and one Zn2+ atom. In the second O2- site, O2- is bonded to four equivalent Sr2+, one W6+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OSr4ZnW octahedra. The corner-sharing octahedra tilt angles range from 0–4°.
DOI: 10.17188/1710994
title: Materials Data on MgBi2 by Materials Project

description: Bi2Mg crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Bi2Mg sheet oriented in the (0, 0, 1) direction. Mg is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Mg–Bi bond distances ranging from 3.08–3.22 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 7-coordinate geometry to two equivalent Mg atoms. In the second Bi site, Bi is bonded in a 5-coordinate geometry to five equivalent Mg atoms.
DOI: 10.17188/1710995
title: Materials Data on Li2MnCoO4 by Materials Project

description: Li2MnCoO4 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Li–O bond distances ranging from 2.07–2.23 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent CoO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are four shorter (2.08 Å) and two longer (2.22 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent MnO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Li–O bond distances ranging from 2.06–2.27 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Mn–O bond distances ranging from 1.92–1.99 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Co–O bond distances ranging from 2.09–2.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Mn2+, and one Co4+ atom to form a mixture of corner and edge-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Mn2+, and one Co4+ atom to form a mixture of corner and edge-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the fourth O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°.
DOI: 10.17188/1710996
title: Materials Data on Co(IO3)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: 10.17188/1710997
title: Materials Data on V2MoS4 by Materials Project

description: MoV2S4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six S2- atoms to form VS6 octahedra that share corners with six equivalent VS6 octahedra, corners with six equivalent MoS6 octahedra, edges with two equivalent VS6 octahedra, a faceface with one VS6 octahedra, and a faceface with one MoS6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of V–S bond distances ranging from 2.40–2.44 Å. In the second V3+ site, V3+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with six equivalent VS6 octahedra, edges with two equivalent VS6 octahedra, edges with four equivalent MoS6 octahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of V–S bond distances ranging from 2.32–2.61 Å. Mo2+ is bonded to six S2- atoms to form MoS6 octahedra that share corners with six equivalent VS6 octahedra, edges with two equivalent MoS6 octahedra, edges with four equivalent VS6 octahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Mo–S bond distances ranging from 2.37–2.59 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two V3+ and two equivalent Mo2+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three V3+ and one Mo2+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four V3+ and one Mo2+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three V3+ and two equivalent Mo2+ atoms.
DOI: 10.17188/1710998
title: Materials Data on Tm2TcAg by Materials Project

description: Tm2TcAg is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to four equivalent Tc and four equivalent Ag atoms. All Tm–Tc bond lengths are 3.01 Å. All Tm–Ag bond lengths are 3.01 Å. Tc is bonded in a body-centered cubic geometry to eight equivalent Tm atoms. Ag is bonded in a body-centered cubic geometry to eight equivalent Tm atoms.
DOI: 10.17188/1710999
title: Materials Data on La2H5 by Materials Project

description: La2H5 crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. there are two inequivalent La+2.50+ sites. In the first La+2.50+ site, La+2.50+ is bonded in a distorted body-centered cubic geometry to eleven H1- atoms. There are a spread of La–H bond distances ranging from 2.40–2.79 Å. In the second La+2.50+ site, La+2.50+ is bonded in a distorted body-centered cubic geometry to eleven H1- atoms. There are a spread of La–H bond distances ranging from 2.39–2.85 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to four La+2.50+ atoms to form HLa4 tetrahedra that share corners with six equivalent HLa6 octahedra, corners with sixteen equivalent HLa4 tetrahedra, edges with six equivalent HLa4 tetrahedra, and faces with two equivalent HLa6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. In the second H1- site, H1- is bonded to six La+2.50+ atoms to form HLa6 octahedra that share corners with four equivalent HLa6 octahedra, corners with twenty-four equivalent HLa4 tetrahedra, edges with four equivalent HLa6 octahedra, and faces with eight equivalent HLa4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–4°.
DOI: 10.17188/1711000
title: Materials Data on Tl2Co3NiSe4 by Materials Project

description: Co3NiTl2Se4 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Co+1.33+ sites. In the first Co+1.33+ site, Co+1.33+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing CoSe4 tetrahedra. All Co–Se bond lengths are 2.33 Å. In the second Co+1.33+ site, Co+1.33+ is bonded to four equivalent Se2- atoms to form CoSe4 tetrahedra that share corners with four equivalent CoSe4 tetrahedra and edges with four equivalent NiSe4 tetrahedra. All Co–Se bond lengths are 2.38 Å. Ni2+ is bonded to four equivalent Se2- atoms to form NiSe4 tetrahedra that share corners with four equivalent NiSe4 tetrahedra and edges with four equivalent CoSe4 tetrahedra. All Ni–Se bond lengths are 2.38 Å. Tl1+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are four shorter (3.40 Å) and four longer (3.46 Å) Tl–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Co+1.33+, two equivalent Ni2+, and four equivalent Tl1+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four equivalent Co+1.33+ and four equivalent Tl1+ atoms.
DOI: 10.17188/1711001
title: Materials Data on Tm2Cu(GeO3)4 by Materials Project

description: Tm2Cu(GeO3)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.22–2.64 Å. Cu2+ is bonded to four O2- atoms to form distorted CuO4 octahedra that share corners with four GeO4 tetrahedra. All Cu–O bond lengths are 1.99 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one CuO4 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Ge–O bond distances ranging from 1.74–1.81 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one CuO4 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ge–O bond distances ranging from 1.76–1.80 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Tm3+, one Cu2+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ge4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tm3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Tm3+, one Cu2+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Tm3+ and two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tm3+ and one Ge4+ atom.
DOI: 10.17188/1711002
title: Materials Data on La2(B2Rh3)3 by Materials Project

description: La2(Rh3B2)3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to six equivalent Rh atoms. All La–Rh bond lengths are 3.04 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to two equivalent La and four B atoms. There are two shorter (2.16 Å) and two longer (2.20 Å) Rh–B bond lengths. In the second Rh site, Rh is bonded in a distorted square co-planar geometry to four equivalent B atoms. All Rh–B bond lengths are 2.18 Å. There are two inequivalent B sites. In the first B site, B is bonded to six equivalent Rh atoms to form distorted edge-sharing BRh6 pentagonal pyramids. In the second B site, B is bonded in a 6-coordinate geometry to six Rh atoms.
DOI: 10.17188/1711004
title: Materials Data on SrH2(CO2)2 by Materials Project

description: Sr(HCOO)2 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.63 Å. C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one C2+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one C2+ atom.
DOI: 10.17188/1711005
title: Materials Data on SrFe2AsP by Materials Project

description: SrFe2AsP is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to four equivalent As3- and four equivalent P3- atoms. All Sr–As bond lengths are 3.25 Å. All Sr–P bond lengths are 3.26 Å. Fe2+ is bonded to two equivalent As3- and two equivalent P3- atoms to form a mixture of corner and edge-sharing FeAs2P2 tetrahedra. Both Fe–As bond lengths are 2.32 Å. Both Fe–P bond lengths are 2.20 Å. As3- is bonded in a 8-coordinate geometry to four equivalent Sr2+ and four equivalent Fe2+ atoms. P3- is bonded in a 4-coordinate geometry to four equivalent Sr2+ and four equivalent Fe2+ atoms.