cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1705803
title: Materials Data on Sr3Tl(FeO4)2 by Materials Project

description: TlSr3Fe2O8 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.83 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.83 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five equivalent FeO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Fe–O bond distances ranging from 1.94–2.26 Å. Tl is bonded in a see-saw-like geometry to four O atoms. There are two shorter (2.14 Å) and two longer (2.35 Å) Tl–O bond lengths. There are five inequivalent O sites. In the first O site, O is bonded to four Sr and two equivalent Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O site, O is bonded to four Sr and two equivalent Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the third O site, O is bonded to four equivalent Sr and two equivalent Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the fourth O site, O is bonded to four equivalent Sr, one Fe, and one Tl atom to form distorted OSr4TlFe octahedra that share corners with fourteen OSr4Fe2 octahedra, edges with four equivalent OSr4TlFe octahedra, and faces with four OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 2–53°. In the fifth O site, O is bonded in a see-saw-like geometry to two equivalent Sr and two equivalent Tl atoms.
DOI: 10.17188/1705804
title: Materials Data on Ac3Ce by Materials Project

description: Ac3Ce is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ac is bonded to eight equivalent Ac and four equivalent Ce atoms to form AcAc8Ce4 cuboctahedra that share corners with twelve equivalent AcAc8Ce4 cuboctahedra, edges with eight equivalent CeAc12 cuboctahedra, edges with sixteen equivalent AcAc8Ce4 cuboctahedra, faces with four equivalent CeAc12 cuboctahedra, and faces with fourteen equivalent AcAc8Ce4 cuboctahedra. All Ac–Ac bond lengths are 3.83 Å. All Ac–Ce bond lengths are 3.83 Å. Ce is bonded to twelve equivalent Ac atoms to form CeAc12 cuboctahedra that share corners with twelve equivalent CeAc12 cuboctahedra, edges with twenty-four equivalent AcAc8Ce4 cuboctahedra, faces with six equivalent CeAc12 cuboctahedra, and faces with twelve equivalent AcAc8Ce4 cuboctahedra.
DOI: 10.17188/1705805
title: Materials Data on CdCl2 by Materials Project

description: CdCl2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one CdCl2 sheet oriented in the (0, 0, 1) direction. Cd2+ is bonded to four Cl1- atoms to form corner-sharing CdCl4 tetrahedra. There are a spread of Cd–Cl bond distances ranging from 2.51–2.53 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Cd2+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Cd2+ atoms.
DOI: 10.17188/1705806
title: Materials Data on NdHoMg2 by Materials Project

description: Mg2HoNd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to four equivalent Ho and four equivalent Nd atoms. All Mg–Ho bond lengths are 3.32 Å. All Mg–Nd bond lengths are 3.32 Å. Ho is bonded in a distorted body-centered cubic geometry to eight equivalent Mg atoms. Nd is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1705807
title: Materials Data on SrClO by Materials Project

description: SrOCl crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Sr is bonded in a 7-coordinate geometry to three equivalent O and four equivalent Cl atoms. All Sr–O bond lengths are 2.51 Å. There are one shorter (2.99 Å) and three longer (3.07 Å) Sr–Cl bond lengths. O is bonded in a trigonal planar geometry to three equivalent Sr atoms. Cl is bonded in a rectangular see-saw-like geometry to four equivalent Sr atoms.
DOI: 10.17188/1705808
title: Materials Data on Na2V2O5 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: 10.17188/1705809
title: Materials Data on Ca(ErS2)2 by Materials Project

description: Ca(ErS2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded to seven S2- atoms to form distorted CaS7 pentagonal bipyramids that share corners with eight ErS6 octahedra, edges with five ErS6 octahedra, edges with two equivalent CaS7 pentagonal bipyramids, and faces with two equivalent CaS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 12–67°. There are a spread of Ca–S bond distances ranging from 2.88–3.06 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three equivalent ErS6 octahedra, corners with four equivalent CaS7 pentagonal bipyramids, edges with six ErS6 octahedra, and an edgeedge with one CaS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Er–S bond distances ranging from 2.69–2.81 Å. In the second Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three equivalent ErS6 octahedra, corners with four equivalent CaS7 pentagonal bipyramids, edges with four ErS6 octahedra, and edges with four equivalent CaS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Er–S bond distances ranging from 2.70–2.76 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ca2+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing SCa2Er3 trigonal bipyramids. In the second S2- site, S2- is bonded to two equivalent Ca2+ and three Er3+ atoms to form SCa2Er3 square pyramids that share corners with two equivalent SCa3Er2 square pyramids, corners with two equivalent SCa2Er3 trigonal bipyramids, edges with five SCa2Er3 square pyramids, and edges with three equivalent SCa2Er3 trigonal bipyramids. In the third S2- site, S2- is bonded to three equivalent Ca2+ and two equivalent Er3+ atoms to form a mixture of corner and edge-sharing SCa3Er2 square pyramids. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Er3+ atoms.
DOI: 10.17188/1705810
title: Materials Data on K3Zr by Materials Project

description: K3Zr is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to eight equivalent K and four equivalent Zr atoms to form distorted KK8Zr4 cuboctahedra that share corners with twelve equivalent KK8Zr4 cuboctahedra, edges with eight equivalent ZrK12 cuboctahedra, edges with sixteen equivalent KK8Zr4 cuboctahedra, faces with four equivalent ZrK12 cuboctahedra, and faces with fourteen equivalent KK8Zr4 cuboctahedra. All K–K bond lengths are 4.20 Å. All K–Zr bond lengths are 4.20 Å. Zr is bonded to twelve equivalent K atoms to form ZrK12 cuboctahedra that share corners with twelve equivalent ZrK12 cuboctahedra, edges with twenty-four equivalent KK8Zr4 cuboctahedra, faces with six equivalent ZrK12 cuboctahedra, and faces with twelve equivalent KK8Zr4 cuboctahedra.
DOI: 10.17188/1705811
title: Materials Data on Zr3Fe8Mo by Materials Project

description: Zr3MoFe8 is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to three equivalent Zr and twelve Fe atoms. All Zr–Zr bond lengths are 3.04 Å. There are a spread of Zr–Fe bond distances ranging from 2.89–2.93 Å. In the second Zr site, Zr is bonded in a 1-coordinate geometry to three equivalent Zr, one Mo, and twelve Fe atoms. The Zr–Mo bond length is 2.95 Å. There are a spread of Zr–Fe bond distances ranging from 2.87–2.98 Å. In the third Zr site, Zr is bonded in a 6-coordinate geometry to three equivalent Mo and twelve Fe atoms. All Zr–Mo bond lengths are 2.99 Å. There are a spread of Zr–Fe bond distances ranging from 2.80–2.90 Å. Mo is bonded in a 4-coordinate geometry to four Zr and twelve Fe atoms. There are a spread of Mo–Fe bond distances ranging from 2.86–2.88 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to four Zr, two equivalent Mo, and six Fe atoms to form a mixture of corner, edge, and face-sharing FeZr4Fe6Mo2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.49 Å. In the second Fe site, Fe is bonded to five Zr, one Mo, and six Fe atoms to form a mixture of corner, edge, and face-sharing FeZr5Fe6Mo cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.49 Å. In the third Fe site, Fe is bonded to three equivalent Zr, three equivalent Mo, and six Fe atoms to form FeZr3Fe6Mo3 cuboctahedra that share corners with eighteen FeZr4Fe6Mo2 cuboctahedra, edges with six equivalent FeZr3Fe6Mo3 cuboctahedra, and faces with eighteen FeZr4Fe6Mo2 cuboctahedra. In the fourth Fe site, Fe is bonded to six Zr and six Fe atoms to form FeZr6Fe6 cuboctahedra that share corners with eighteen FeZr4Fe6Mo2 cuboctahedra, edges with six equivalent FeZr6Fe6 cuboctahedra, and faces with eighteen FeZr4Fe6Mo2 cuboctahedra.
DOI: 10.17188/1705812
title: Materials Data on GeO2 by Materials Project

description: GeO2 is quartz (alpha)-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.73–1.77 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.76 Å) Ge–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ge4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms.
DOI: 10.17188/1705813
title: Materials Data on La3GaFeS7 by Materials Project

description: La3FeGaS7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.87–3.47 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.88–3.46 Å. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.88–3.46 Å. Fe2+ is bonded to six S2- atoms to form face-sharing FeS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.51–2.61 Å. Ga3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.25 Å) and three longer (2.30 Å) Ga–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and two equivalent Fe2+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and two equivalent Fe2+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and two equivalent Fe2+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ga3+ atom. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ga3+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ga3+ atom. In the seventh S2- site, S2- is bonded in a tetrahedral geometry to three La3+ and one Ga3+ atom.
DOI: 10.17188/1705814
title: Materials Data on MgTi3 by Materials Project

description: MgTi3 is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six equivalent Ti atoms to form MgMg6Ti6 cuboctahedra that share corners with six equivalent MgMg6Ti6 cuboctahedra, corners with twelve equivalent TiTi12 cuboctahedra, edges with six equivalent MgMg6Ti6 cuboctahedra, edges with twelve equivalent TiMg3Ti9 cuboctahedra, faces with six equivalent MgMg6Ti6 cuboctahedra, and faces with fourteen TiTi12 cuboctahedra. All Mg–Mg bond lengths are 2.96 Å. All Mg–Ti bond lengths are 3.11 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to twelve Ti atoms to form TiTi12 cuboctahedra that share corners with six equivalent TiTi12 cuboctahedra, corners with twelve equivalent MgMg6Ti6 cuboctahedra, edges with eighteen TiTi12 cuboctahedra, faces with two equivalent MgMg6Ti6 cuboctahedra, and faces with eighteen TiTi12 cuboctahedra. There are six shorter (2.83 Å) and six longer (2.96 Å) Ti–Ti bond lengths. In the second Ti site, Ti is bonded to three equivalent Mg and nine Ti atoms to form TiMg3Ti9 cuboctahedra that share corners with eighteen equivalent TiMg3Ti9 cuboctahedra, edges with six equivalent MgMg6Ti6 cuboctahedra, edges with twelve TiTi12 cuboctahedra, faces with six equivalent MgMg6Ti6 cuboctahedra, and faces with fourteen TiTi12 cuboctahedra. All Ti–Ti bond lengths are 2.96 Å.
DOI: 10.17188/1705815
title: Materials Data on Nd2Sn4Ru by Materials Project

description: Nd2RuSn4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 11-coordinate geometry to one Ru and ten Sn atoms. The Nd–Ru bond length is 3.37 Å. There are a spread of Nd–Sn bond distances ranging from 3.26–3.37 Å. In the second Nd site, Nd is bonded in a 4-coordinate geometry to four equivalent Ru and ten Sn atoms. All Nd–Ru bond lengths are 3.71 Å. There are a spread of Nd–Sn bond distances ranging from 3.46–3.80 Å. Ru is bonded in a 5-coordinate geometry to five Nd and five Sn atoms. There are a spread of Ru–Sn bond distances ranging from 2.57–2.61 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to six Nd, one Ru, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.10 Å. In the second Sn site, Sn is bonded in a 4-coordinate geometry to six Nd and two equivalent Sn atoms. In the third Sn site, Sn is bonded in a 2-coordinate geometry to four Nd and two equivalent Ru atoms. In the fourth Sn site, Sn is bonded in a 2-coordinate geometry to four Nd and two equivalent Ru atoms.
DOI: 10.17188/1705816
title: Materials Data on RhSe2 by Materials Project

description: RhSe2 is Marcasite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rh4+ sites. In the first Rh4+ site, Rh4+ is bonded to six Se2- atoms to form RhSe6 octahedra that share corners with four equivalent RhSe6 octahedra, corners with two equivalent SeRh3Se tetrahedra, and edges with four equivalent RhSe6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Rh–Se bond distances ranging from 2.48–2.55 Å. In the second Rh4+ site, Rh4+ is bonded to six Se2- atoms to form RhSe6 octahedra that share corners with eight RhSe6 octahedra, a cornercorner with one SeRh3Se tetrahedra, and edges with two equivalent RhSe6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Rh–Se bond distances ranging from 2.45–2.53 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three Rh4+ and one Se2- atom. The Se–Se bond length is 2.56 Å. In the second Se2- site, Se2- is bonded to three equivalent Rh4+ and one Se2- atom to form distorted SeRh3Se tetrahedra that share corners with three RhSe6 octahedra and corners with six equivalent SeRh3Se tetrahedra. The corner-sharing octahedra tilt angles range from 76–81°. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three Rh4+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Rh4+ atoms.
DOI: 10.17188/1705817
title: Materials Data on NbAl2(SeCl4)2 by Materials Project

description: NbAl2(SeCl4)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two NbAl2(SeCl4)2 clusters. Nb5+ is bonded in a 8-coordinate geometry to four Se+1.50- and four Cl1- atoms. There are two shorter (2.64 Å) and two longer (2.65 Å) Nb–Se bond lengths. There are a spread of Nb–Cl bond distances ranging from 2.65–2.68 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.10–2.25 Å. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.11–2.24 Å. There are two inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 9-coordinate geometry to two equivalent Nb5+ atoms. In the second Se+1.50- site, Se+1.50- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Nb5+ and one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Nb5+ and one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Nb5+ and one Al3+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the eighth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Nb5+ and one Al3+ atom.
DOI: 10.17188/1705818
title: Materials Data on TmMgSe3 by Materials Project

description: MgTmSe3 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 TmSe6 octahedra, edges with three equivalent MgSe6 octahedra, and a faceface with one TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are three shorter (2.70 Å) and three longer (2.77 Å) Mg–Se bond lengths. Tm3+ is bonded to six equivalent Se+1.67- atoms to form TmSe6 octahedra that share corners with nine equivalent MgSe6 octahedra, edges with three equivalent TmSe6 octahedra, and a faceface with one MgSe6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are three shorter (2.80 Å) and three longer (2.83 Å) Tm–Se bond lengths. Se+1.67- is bonded in a rectangular see-saw-like geometry to two equivalent Mg2+ and two equivalent Tm3+ atoms.
DOI: 10.17188/1705819
title: Materials Data on Ba3Ta2ZnO9 by Materials Project

description: Ba3ZnTa2O9 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent ZnO6 octahedra, and faces with five equivalent TaO6 octahedra. There are nine shorter (2.93 Å) and three longer (2.96 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent ZnO6 octahedra, and faces with six equivalent TaO6 octahedra. There are six shorter (2.91 Å) and six longer (2.93 Å) Ba–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent TaO6 octahedra, corners with three equivalent ZnO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are three shorter (1.94 Å) and three longer (2.11 Å) Ta–O bond lengths. Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All Zn–O bond lengths are 2.17 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ta5+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ta5+ atoms.