cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1711633
title: Materials Data on Li3Ti8O16 by Materials Project

description: Li3Ti8O16 is beta indium sulfide-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Li–O bond lengths are 2.01 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are two shorter (2.01 Å) and two longer (2.02 Å) Li–O bond lengths. There are two inequivalent Ti+3.62+ sites. In the first Ti+3.62+ site, Ti+3.62+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.96–2.04 Å. In the second Ti+3.62+ site, Ti+3.62+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.98–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Ti+3.62+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.62+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three equivalent Ti+3.62+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+ and three equivalent Ti+3.62+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids.
DOI: 10.17188/1711634
title: Materials Data on Er3Sb4Au3 by Materials Project

description: Er3Au3Sb4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Er3+ is bonded in a 12-coordinate geometry to four equivalent Au1- and eight equivalent Sb+1.50- atoms. All Er–Au bond lengths are 3.03 Å. There are four shorter (3.38 Å) and four longer (3.48 Å) Er–Sb bond lengths. Au1- is bonded in a 8-coordinate geometry to four equivalent Er3+ and four equivalent Sb+1.50- atoms. All Au–Sb bond lengths are 2.79 Å. Sb+1.50- is bonded in a 3-coordinate geometry to six equivalent Er3+ and three equivalent Au1- atoms.
DOI: 10.17188/1711635
title: Materials Data on KNa5TeO6 by Materials Project

description: KNa5TeO6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.75–2.79 Å. There are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.33 Å. In the second Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.32 Å) and two longer (2.34 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.36 Å) and two longer (2.40 Å) Na–O bond lengths. In the fourth Na1+ site, Na1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.33 Å) and two longer (2.34 Å) Na–O bond lengths. Te6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.98–2.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one K1+, four Na1+, and one Te6+ atom to form distorted OKNa4Te octahedra that share corners with five equivalent OKNa4Te octahedra, edges with three equivalent OKNa3Te square pyramids, and a faceface with one OKNa3Te square pyramid. The corner-sharing octahedra tilt angles range from 0–50°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one K1+, three Na1+, and one Te6+ atom. In the third O2- site, O2- is bonded to one K1+, three Na1+, and one Te6+ atom to form distorted OKNa3Te square pyramids that share corners with four equivalent OKNa3Te square pyramids, edges with three equivalent OKNa4Te octahedra, and a faceface with one OKNa4Te octahedra.
DOI: 10.17188/1711636
title: Materials Data on LiMnP2O7 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: 10.17188/1711637
title: Materials Data on K2LiTaI6 by Materials Project

description: K2LiTaI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent I1- atoms to form KI12 cuboctahedra that share corners with twelve equivalent KI12 cuboctahedra, faces with six equivalent KI12 cuboctahedra, faces with four equivalent LiI6 octahedra, and faces with four equivalent TaI6 octahedra. All K–I bond lengths are 4.11 Å. Li1+ is bonded to six equivalent I1- atoms to form LiI6 octahedra that share corners with six equivalent TaI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–I bond lengths are 2.97 Å. Ta3+ is bonded to six equivalent I1- atoms to form TaI6 octahedra that share corners with six equivalent LiI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–I bond lengths are 2.84 Å. I1- is bonded in a distorted linear geometry to four equivalent K1+, one Li1+, and one Ta3+ atom.
DOI: 10.17188/1711638
title: Materials Data on Sr6Al7ClO16 by Materials Project

description: Sr6Al7O16Cl crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- and one Cl1- atom to form distorted SrClO6 pentagonal bipyramids that share a cornercorner with one SrClO6 pentagonal bipyramid, corners with four AlO4 tetrahedra, and edges with three AlO4 tetrahedra. There are a spread of Sr–O bond distances ranging from 2.55–2.67 Å. The Sr–Cl bond length is 2.87 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.60 Å. In the third Sr2+ site, Sr2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.62 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and edges with two equivalent SrClO6 pentagonal bipyramids. All Al–O bond lengths are 1.78 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent SrClO6 pentagonal bipyramids and corners with four equivalent AlO4 tetrahedra. All Al–O bond lengths are 1.78 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SrClO6 pentagonal bipyramid, corners with three AlO4 tetrahedra, and an edgeedge with one SrClO6 pentagonal bipyramid. There is one shorter (1.74 Å) and three longer (1.80 Å) Al–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Al3+ atoms. In the second O2- site, O2- is bonded to two Sr2+ and two Al3+ atoms to form a mixture of distorted edge and corner-sharing OSr2Al2 trigonal pyramids. In the third O2- site, O2- is bonded to two Sr2+ and two Al3+ atoms to form a mixture of distorted edge and corner-sharing OSr2Al2 trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Al3+ atom. Cl1- is bonded in a linear geometry to two equivalent Sr2+ atoms.
DOI: 10.17188/1711639
title: Materials Data on SrI2 by Materials Project

description: SrI2 is Rutile structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent I1- atoms to form a mixture of corner and edge-sharing SrI6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Sr–I bond lengths are 3.31 Å. I1- is bonded in a distorted trigonal planar geometry to three equivalent Sr2+ atoms.
DOI: 10.17188/1711640
title: Materials Data on LaCoO3 by Materials Project

description: LaCoO3 is Orthorhombic Perovskite structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.94 Å. In the second La3+ site, La3+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.95 Å. There are four inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 18–23°. There are a spread of Co–O bond distances ranging from 1.90–2.01 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 18–24°. There are a spread of Co–O bond distances ranging from 1.95–2.04 Å. In the third Co3+ site, Co3+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 19–24°. There are a spread of Co–O bond distances ranging from 1.93–1.98 Å. In the fourth Co3+ site, Co3+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 19–23°. There are a spread of Co–O bond distances ranging from 1.97–2.02 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Co3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Co3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Co3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Co3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Co3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Co3+ atoms.
DOI: 10.17188/1711641
title: Materials Data on Li5Fe(SiO4)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: 10.17188/1711642
title: Materials Data on K2Yb2(PO4)3 by Materials Project

description: K2Yb2(PO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to three equivalent O atoms. All K–O bond lengths are 3.04 Å. In the second K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 3.11–3.32 Å. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded to six O atoms to form YbO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Yb–O bond lengths are 2.30 Å. In the second Yb site, Yb is bonded to six O atoms to form YbO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.26 Å) and three longer (2.28 Å) Yb–O bond lengths. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four YbO6 octahedra. The corner-sharing octahedra tilt angles range from 13–45°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one K, one Yb, and one P atom. In the second O site, O is bonded in a distorted linear geometry to one K, one Yb, and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Yb, and one P atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one K, one Yb, and one P atom.
DOI: 10.17188/1711643
title: Materials Data on Ti2NiW by Materials Project

description: Ti2WNi crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ti2WNi ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to one W and one Ni atom. The Ti–W bond length is 2.26 Å. The Ti–Ni bond length is 2.28 Å. W is bonded in a linear geometry to two equivalent Ti atoms. Ni is bonded in a linear geometry to two equivalent Ti atoms.
DOI: 10.17188/1711644
title: Materials Data on CePr4O10 by Materials Project

description: Pr4CeO10 is Fluorite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Pr4+ sites. In the first Pr4+ site, Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.48–2.50 Å. In the second Pr4+ site, Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.45–2.48 Å. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.28 Å) and six longer (2.42 Å) Ce–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Pr4+ and one Ce4+ atom to form OCePr3 tetrahedra that share corners with sixteen OPr4 tetrahedra and edges with six OCe3Pr tetrahedra. In the second O2- site, O2- is bonded to four equivalent Pr4+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the third O2- site, O2- is bonded to four Pr4+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the fourth O2- site, O2- is bonded to one Pr4+ and three equivalent Ce4+ atoms to form OCe3Pr tetrahedra that share corners with sixteen OPr4 tetrahedra and edges with six OCe3Pr tetrahedra. In the fifth O2- site, O2- is bonded to four Pr4+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra.
DOI: 10.17188/1711645
title: Materials Data on LuAgTe2 by Materials Project

description: LuAgTe2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Lu3+ is bonded to six Te2- atoms to form LuTe6 octahedra that share corners with six equivalent AgTe4 tetrahedra, edges with six equivalent LuTe6 octahedra, and edges with three equivalent AgTe4 tetrahedra. There are three shorter (3.01 Å) and three longer (3.11 Å) Lu–Te bond lengths. Ag1+ is bonded to four Te2- atoms to form AgTe4 tetrahedra that share corners with six equivalent LuTe6 octahedra, corners with six equivalent AgTe4 tetrahedra, and edges with three equivalent LuTe6 octahedra. The corner-sharing octahedra tilt angles range from 8–58°. There are one shorter (2.77 Å) and three longer (2.85 Å) Ag–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Lu3+ and three equivalent Ag1+ atoms to form TeLu3Ag3 octahedra that share corners with six equivalent TeLu3Ag trigonal pyramids, edges with six equivalent TeLu3Ag3 octahedra, and edges with three equivalent TeLu3Ag trigonal pyramids. In the second Te2- site, Te2- is bonded to three equivalent Lu3+ and one Ag1+ atom to form distorted TeLu3Ag trigonal pyramids that share corners with six equivalent TeLu3Ag3 octahedra, corners with six equivalent TeLu3Ag trigonal pyramids, and edges with three equivalent TeLu3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 3–64°.
DOI: 10.17188/1711646
title: Materials Data on ErCr2Si2C by Materials Project

description: ErCr2Si2C crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Er3+ is bonded in a distorted linear geometry to eight equivalent Si4- and two equivalent C4- atoms. All Er–Si bond lengths are 3.04 Å. Both Er–C bond lengths are 2.60 Å. Cr+4.50+ is bonded in a distorted linear geometry to four equivalent Si4- and two equivalent C4- atoms. All Cr–Si bond lengths are 2.43 Å. Both Cr–C bond lengths are 1.98 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Er3+, four equivalent Cr+4.50+, and one Si4- atom. The Si–Si bond length is 2.39 Å. C4- is bonded to two equivalent Er3+ and four equivalent Cr+4.50+ atoms to form corner-sharing CEr2Cr4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1711647
title: Materials Data on CaSi3Pt by Materials Project

description: CaPtSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ca2+ is bonded to twelve Si+1.33- atoms to form a mixture of corner, edge, and face-sharing CaSi12 cuboctahedra. There are a spread of Ca–Si bond distances ranging from 3.15–3.36 Å. Pt2+ is bonded in a 5-coordinate geometry to five Si+1.33- atoms. There are one shorter (2.40 Å) and four longer (2.43 Å) Pt–Si bond lengths. There are two inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a distorted single-bond geometry to four equivalent Ca2+, one Pt2+, and four equivalent Si+1.33- atoms. All Si–Si bond lengths are 2.55 Å. In the second Si+1.33- site, Si+1.33- is bonded in a distorted bent 120 degrees geometry to four equivalent Ca2+, two equivalent Pt2+, and two equivalent Si+1.33- atoms.
DOI: 10.17188/1711648
title: Materials Data on Ca2MnWO6 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: 10.17188/1711649
title: Materials Data on CdH4(C2O3)2 by Materials Project

description: CdC4H4O6 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of nine CdC4H4O6 clusters. Cd2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.26–2.39 Å. There are two inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the second C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. There are two 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and one C+1.50+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and one C+1.50+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms.
DOI: 10.17188/1711650
title: Materials Data on Na2CoH4(SeO5)2 by Materials Project

description: Na2CoH4(SeO5)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Na2CoH4(SeO5)2 sheet oriented in the (0, 1, 0) direction. Na1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.98 Å. Co2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.90 Å) and two longer (2.18 Å) Co–O bond lengths. There are two 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. Se6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.90 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Co2+, and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Co2+, and one O2- atom. The O–O bond length is 1.48 Å. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Se6+, and one O2- atom.
DOI: 10.17188/1711651
title: Materials Data on TaNb(Cu3Se4)2 by Materials Project

description: TaNb(Cu3Se4)2 is Stannite-like structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ta5+ is bonded to four equivalent Se2- atoms to form TaSe4 tetrahedra that share edges with six equivalent CuSe4 tetrahedra. All Ta–Se bond lengths are 2.47 Å. Nb5+ is bonded to four equivalent Se2- atoms to form NbSe4 tetrahedra that share edges with six equivalent CuSe4 tetrahedra. All Nb–Se bond lengths are 2.47 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with eight equivalent CuSe4 tetrahedra, an edgeedge with one TaSe4 tetrahedra, and an edgeedge with one NbSe4 tetrahedra. All Cu–Se bond lengths are 2.47 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Nb5+ and three equivalent Cu1+ atoms to form distorted SeNbCu3 tetrahedra that share corners with six equivalent SeTaCu3 tetrahedra and edges with three equivalent SeNbCu3 tetrahedra. In the second Se2- site, Se2- is bonded to one Ta5+ and three equivalent Cu1+ atoms to form distorted SeTaCu3 tetrahedra that share corners with six equivalent SeNbCu3 tetrahedra and edges with three equivalent SeTaCu3 tetrahedra.