cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1697473
title: Materials Data on TbIn2Pd by Materials Project

description: TbPdIn2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are four inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to four equivalent Pd and eight In atoms. All Tb–Pd bond lengths are 3.23 Å. There are four shorter (3.30 Å) and four longer (3.40 Å) Tb–In bond lengths. In the second Tb site, Tb is bonded in a 4-coordinate geometry to four equivalent Pd and eight In atoms. All Tb–Pd bond lengths are 3.00 Å. There are four shorter (3.38 Å) and four longer (3.39 Å) Tb–In bond lengths. In the third Tb site, Tb is bonded in a 2-coordinate geometry to three Pd and seven In atoms. There are two shorter (3.10 Å) and one longer (3.47 Å) Tb–Pd bond lengths. There are a spread of Tb–In bond distances ranging from 3.16–3.45 Å. In the fourth Tb site, Tb is bonded in a 12-coordinate geometry to four Pd and eight In atoms. There are a spread of Tb–Pd bond distances ranging from 3.07–3.27 Å. There are a spread of Tb–In bond distances ranging from 3.22–3.55 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to five Tb and five In atoms. There are a spread of Pd–In bond distances ranging from 2.81–2.93 Å. In the second Pd site, Pd is bonded in a 8-coordinate geometry to eight In atoms. There are a spread of Pd–In bond distances ranging from 2.83–2.86 Å. In the third Pd site, Pd is bonded in a 10-coordinate geometry to four Tb and six In atoms. There are a spread of Pd–In bond distances ranging from 2.78–2.94 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 11-coordinate geometry to six Tb, three Pd, and two equivalent In atoms. Both In–In bond lengths are 3.18 Å. In the second In site, In is bonded in a 3-coordinate geometry to three Pd atoms. In the third In site, In is bonded in a 7-coordinate geometry to four Tb, three Pd, and one In atom. In the fourth In site, In is bonded in a 3-coordinate geometry to five Tb and three Pd atoms.
DOI: 10.17188/1697474
title: Materials Data on Er(Fe5Si)2 by Materials Project

description: ErFe10Si2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to sixteen Fe and four equivalent Si atoms. There are a spread of Er–Fe bond distances ranging from 2.93–3.17 Å. All Er–Si bond lengths are 3.07 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 10-coordinate geometry to one Er, eleven Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.32–2.90 Å. Both Fe–Si bond lengths are 2.60 Å. In the second Fe site, Fe is bonded in a 10-coordinate geometry to one Er, eleven Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.66 Å. Both Fe–Si bond lengths are 2.53 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Er, eight Fe, and two equivalent Si atoms. All Fe–Fe bond lengths are 2.42 Å. Both Fe–Si bond lengths are 2.60 Å. In the fourth Fe site, Fe is bonded to two equivalent Er, eight Fe, and two equivalent Si atoms to form distorted FeEr2Fe8Si2 cuboctahedra that share corners with four equivalent SiEr2Fe10 cuboctahedra, corners with ten equivalent FeEr2Fe8Si2 cuboctahedra, edges with two equivalent SiEr2Fe10 cuboctahedra, edges with four equivalent FeEr2Fe8Si2 cuboctahedra, faces with four equivalent SiEr2Fe10 cuboctahedra, and faces with six equivalent FeEr2Fe8Si2 cuboctahedra. Both Fe–Fe bond lengths are 2.37 Å. Both Fe–Si bond lengths are 2.39 Å. Si is bonded to two equivalent Er and ten Fe atoms to form distorted SiEr2Fe10 cuboctahedra that share corners with six equivalent SiEr2Fe10 cuboctahedra, corners with eight equivalent FeEr2Fe8Si2 cuboctahedra, edges with three equivalent SiEr2Fe10 cuboctahedra, edges with four equivalent FeEr2Fe8Si2 cuboctahedra, a faceface with one SiEr2Fe10 cuboctahedra, and faces with eight equivalent FeEr2Fe8Si2 cuboctahedra.
DOI: 10.17188/1697475
title: Materials Data on BP(H3N)3 by Materials Project

description: BP(NH3)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four BP(NH3)3 clusters. B3- is bonded in a distorted tetrahedral geometry to one P5+ and three H+0.78+ atoms. The B–P bond length is 1.89 Å. All B–H bond lengths are 1.22 Å. P5+ is bonded in a distorted tetrahedral geometry to one B3- and three N3- atoms. There is one shorter (1.67 Å) and two longer (1.68 Å) P–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal non-coplanar geometry to one P5+ and two H+0.78+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one P5+ and two H+0.78+ atoms. Both N–H bond lengths are 1.02 Å. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to one P5+ and two H+0.78+ atoms. Both N–H bond lengths are 1.02 Å. There are nine inequivalent H+0.78+ sites. In the first H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one B3- atom. In the second H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one B3- atom. In the third H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one B3- atom. In the fourth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the fifth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the sixth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the seventh H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the eighth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the ninth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1697476
title: Materials Data on Sr2CuS2F by Materials Project

description: Sr2CuS2F crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one Sr2CuS2F ribbon oriented in the (0, 0, 1) direction. Sr2+ is bonded in a linear geometry to one S2- and one F1- atom. The Sr–S bond length is 2.66 Å. The Sr–F bond length is 2.32 Å. Cu1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Cu–S bond lengths are 2.07 Å. S2- is bonded in a linear geometry to one Sr2+ and one Cu1+ atom. F1- is bonded in a linear geometry to two equivalent Sr2+ atoms.
DOI: 10.17188/1697477
title: Materials Data on LaAlNi by Materials Project

description: LaNiAl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 2-coordinate geometry to five Ni and six Al atoms. There are a spread of La–Ni bond distances ranging from 2.90–3.17 Å. There are a spread of La–Al bond distances ranging from 3.23–3.36 Å. In the second La site, La is bonded in a 5-coordinate geometry to five Ni and four equivalent Al atoms. There are a spread of La–Ni bond distances ranging from 2.79–3.01 Å. There are two shorter (3.25 Å) and two longer (3.33 Å) La–Al bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to four La and five Al atoms. There are a spread of Ni–Al bond distances ranging from 2.53–2.59 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six La and three Al atoms. There are a spread of Ni–Al bond distances ranging from 2.72–2.90 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to seven La, four Ni, and one Al atom. The Al–Al bond length is 2.79 Å. In the second Al site, Al is bonded to three equivalent La, four Ni, and one Al atom to form a mixture of distorted edge and face-sharing AlLa3AlNi4 tetrahedra.
DOI: 10.17188/1697478
title: Materials Data on CaPr2Mn3O9 by Materials Project

description: CaPr2Mn3O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.21–2.59 Å. There are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.34–2.82 Å. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.30–2.62 Å. There are three inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ is bonded to five O2- atoms to form distorted corner-sharing MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.87–2.56 Å. In the second Mn+3.33+ site, Mn+3.33+ is bonded to four O2- atoms to form distorted corner-sharing MnO4 trigonal pyramids. There are a spread of Mn–O bond distances ranging from 1.92–1.99 Å. In the third Mn+3.33+ site, Mn+3.33+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.82–2.07 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, two Pr3+, and one Mn+3.33+ atom. In the second O2- site, O2- is bonded to one Ca2+, one Pr3+, and two Mn+3.33+ atoms to form distorted corner-sharing OCaPrMn2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Pr3+, and one Mn+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Pr3+ and one Mn+3.33+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Pr3+, and one Mn+3.33+ atom. In the sixth O2- site, O2- is bonded to one Ca2+, two Pr3+, and one Mn+3.33+ atom to form corner-sharing OCaPr2Mn tetrahedra. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ca2+, one Pr3+, and two Mn+3.33+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Pr3+ and two Mn+3.33+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, one Pr3+, and two Mn+3.33+ atoms.
DOI: 10.17188/1697479
title: Materials Data on K9NaTl13 by Materials Project

description: K9NaTl13 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a distorted hexagonal planar geometry to six Tl atoms. There are a spread of K–Tl bond distances ranging from 3.44–3.49 Å. In the second K site, K is bonded in a 1-coordinate geometry to one Tl atom. The K–Tl bond length is 3.92 Å. Na is bonded in a distorted hexagonal planar geometry to six equivalent Tl atoms. All Na–Tl bond lengths are 3.26 Å. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded in a 2-coordinate geometry to two K, one Na, and one Tl atom. The Tl–Tl bond length is 3.38 Å. In the second Tl site, Tl is bonded in a cuboctahedral geometry to twelve Tl atoms. All Tl–Tl bond lengths are 3.28 Å. In the third Tl site, Tl is bonded in a distorted bent 120 degrees geometry to two equivalent K and one Tl atom.
DOI: 10.17188/1697480
title: Materials Data on Bi2Pt by Materials Project

description: Bi2Pt crystallizes in the trigonal P31m space group. The structure is two-dimensional and consists of one Bi2Pt sheet oriented in the (0, 0, 1) direction. Pt2- is bonded in a 6-coordinate geometry to six Bi1+ atoms. There are a spread of Pt–Bi bond distances ranging from 2.77–2.87 Å. There are three inequivalent Bi1+ sites. In the first Bi1+ site, Bi1+ is bonded in a 3-coordinate geometry to three equivalent Pt2- atoms. In the second Bi1+ site, Bi1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pt2- atoms. In the third Bi1+ site, Bi1+ is bonded in a distorted T-shaped geometry to three equivalent Pt2- atoms.
DOI: 10.17188/1697481
title: Materials Data on Sm2Si5Pd3 by Materials Project

description: Sm2Pd3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Sm3+ is bonded in a 10-coordinate geometry to ten Si+2.40- atoms. There are a spread of Sm–Si bond distances ranging from 3.07–3.25 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are four shorter (2.51 Å) and two longer (2.64 Å) Pd–Si bond lengths. In the second Pd2+ site, Pd2+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are a spread of Pd–Si bond distances ranging from 2.41–2.46 Å. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to four equivalent Sm3+, three Pd2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.49 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Sm3+, three Pd2+, and two equivalent Si+2.40- atoms. In the third Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to four equivalent Sm3+ and four equivalent Pd2+ atoms.
DOI: 10.17188/1697482
title: Materials Data on Li5Fe2P2(CO7)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: 10.25345/c58f74
title: MassIVE MSV000086787 - LipidMatch and LipidMatch Flow Software v3.1
title: A one-step solution covering the entire lipidomics data-processing workflow for LC HRMS/MS data. Simply drag the correctly named vendor files onto the interface, select an output directory, and click Run. Performs file conversion, peak picking, blank filtering, identification (using both original libraries and MS-DIAL libraries), and combining positive and negative mode data. Rule based annotation provides the correct structural resolution, and a modular version is included to work with your workflow (e.g. MZMine, XCMS, Vendor Software, MALDI, Direct infusion, etc.). Please read and agree to the following license for dependencies before downloading: MZmine: https://github.com/mzmine/mzmine2/blob/master/LICENSE.txt MSConvert: http://proteowizard.sourceforge.net/licenses.html
DOI: 10.17188/1697483
title: Materials Data on LiMg5 by Materials Project

description: LiMg5 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Li is bonded to six equivalent Li and six equivalent Mg atoms to form distorted LiLi6Mg6 cuboctahedra that share corners with six equivalent LiLi6Mg6 cuboctahedra, corners with twelve equivalent MgMg12 cuboctahedra, edges with six equivalent LiLi6Mg6 cuboctahedra, edges with twelve equivalent MgLi3Mg9 cuboctahedra, faces with six equivalent LiLi6Mg6 cuboctahedra, and faces with fourteen MgLi3Mg9 cuboctahedra. All Li–Li bond lengths are 3.17 Å. All Li–Mg bond lengths are 3.11 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded to three equivalent Li and nine Mg atoms to form distorted MgLi3Mg9 cuboctahedra that share corners with eighteen MgLi3Mg9 cuboctahedra, edges with six equivalent LiLi6Mg6 cuboctahedra, edges with twelve MgLi3Mg9 cuboctahedra, faces with six equivalent LiLi6Mg6 cuboctahedra, and faces with fourteen MgLi3Mg9 cuboctahedra. All Mg–Mg bond lengths are 3.17 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent LiLi6Mg6 cuboctahedra, corners with twelve equivalent MgMg12 cuboctahedra, edges with eighteen MgLi3Mg9 cuboctahedra, a faceface with one LiLi6Mg6 cuboctahedra, and faces with nineteen MgLi3Mg9 cuboctahedra. There are three shorter (3.15 Å) and six longer (3.17 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgLi3Mg9 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgLi3Mg9 cuboctahedra. All Mg–Mg bond lengths are 3.17 Å.
DOI: 10.17188/1697484
title: Materials Data on YbPPd by Materials Project

description: YbPdP crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb is bonded in a 11-coordinate geometry to six equivalent Pd and five equivalent P atoms. There are a spread of Yb–Pd bond distances ranging from 3.00–3.19 Å. There are a spread of Yb–P bond distances ranging from 2.93–3.01 Å. Pd is bonded in a 10-coordinate geometry to six equivalent Yb and four equivalent P atoms. There are a spread of Pd–P bond distances ranging from 2.49–2.64 Å. P is bonded in a 9-coordinate geometry to five equivalent Yb and four equivalent Pd atoms.
DOI: 10.17188/1697485
title: Materials Data on Li2CrP2O7 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: 10.17188/1697486
title: Materials Data on Mo2AsP3 by Materials Project

description: Mo2AsP3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to one As3- and six P+0.33- atoms to form distorted MoAsP6 pentagonal bipyramids that share corners with eight equivalent MoAs2P5 pentagonal bipyramids, edges with two equivalent MoAs2P5 pentagonal bipyramids, and faces with two equivalent MoAsP6 pentagonal bipyramids. The Mo–As bond length is 2.57 Å. There are a spread of Mo–P bond distances ranging from 2.49–2.53 Å. In the second Mo2+ site, Mo2+ is bonded to two equivalent As3- and five P+0.33- atoms to form distorted MoAs2P5 pentagonal bipyramids that share corners with eight equivalent MoAsP6 pentagonal bipyramids, edges with two equivalent MoAsP6 pentagonal bipyramids, and faces with two equivalent MoAs2P5 pentagonal bipyramids. Both Mo–As bond lengths are 2.59 Å. There are a spread of Mo–P bond distances ranging from 2.47–2.57 Å. As3- is bonded in a distorted rectangular see-saw-like geometry to three Mo2+ and one P+0.33- atom. The As–P bond length is 2.28 Å. There are three inequivalent P+0.33- sites. In the first P+0.33- site, P+0.33- is bonded in a distorted rectangular see-saw-like geometry to three Mo2+ and one P+0.33- atom. The P–P bond length is 2.21 Å. In the second P+0.33- site, P+0.33- is bonded in a 5-coordinate geometry to four Mo2+ and one As3- atom. In the third P+0.33- site, P+0.33- is bonded in a 5-coordinate geometry to four Mo2+ and one P+0.33- atom.
DOI: 10.17188/1697487
title: Materials Data on Cr3As by Materials Project

description: Cr3As is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Cr sites. In the first Cr site, Cr is bonded to four equivalent Cr and four equivalent As atoms to form a mixture of distorted edge, corner, and face-sharing CrCr4As4 tetrahedra. All Cr–Cr bond lengths are 2.50 Å. All Cr–As bond lengths are 2.50 Å. In the second Cr site, Cr is bonded in a 8-coordinate geometry to eight equivalent Cr and six equivalent As atoms. All Cr–As bond lengths are 2.89 Å. As is bonded in a distorted body-centered cubic geometry to fourteen Cr atoms.
DOI: 10.17188/1697488
title: Materials Data on K2NaEuCl6 by Materials Project

description: K2NaEuCl6 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 Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent NaCl6 octahedra, and faces with four equivalent EuCl6 octahedra. All K–Cl bond lengths are 3.83 Å. Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent EuCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.72 Å. Eu3+ is bonded to six equivalent Cl1- atoms to form EuCl6 octahedra that share corners with six equivalent NaCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Eu–Cl bond lengths are 2.70 Å. Cl1- is bonded in a linear geometry to four equivalent K1+, one Na1+, and one Eu3+ atom.
DOI: 10.17188/1697489
title: Materials Data on DyAlB14 by Materials Project

description: DyAlB14 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Dy3+ is bonded in a 12-coordinate geometry to sixteen B+0.43- atoms. There are a spread of Dy–B bond distances ranging from 2.55–2.85 Å. Al3+ is bonded to twelve B+0.43- atoms to form distorted face-sharing AlB12 cuboctahedra. There are a spread of Al–B bond distances ranging from 2.11–2.44 Å. There are five inequivalent B+0.43- sites. In the first B+0.43- site, B+0.43- is bonded in a 1-coordinate geometry to one Dy3+ and six B+0.43- atoms. There are a spread of B–B bond distances ranging from 1.73–1.86 Å. In the second B+0.43- site, B+0.43- is bonded in a 7-coordinate geometry to one Dy3+, two equivalent Al3+, and four B+0.43- atoms. There are a spread of B–B bond distances ranging from 1.76–2.23 Å. In the third B+0.43- site, B+0.43- is bonded in a 8-coordinate geometry to two equivalent Al3+ and six B+0.43- atoms. There is two shorter (1.77 Å) and two longer (1.85 Å) B–B bond length. In the fourth B+0.43- site, B+0.43- is bonded in a 8-coordinate geometry to two equivalent Dy3+ and six B+0.43- atoms. There are a spread of B–B bond distances ranging from 1.78–1.92 Å. In the fifth B+0.43- site, B+0.43- is bonded in a 8-coordinate geometry to one Dy3+, one Al3+, and six B+0.43- atoms. The B–B bond length is 1.85 Å.
DOI: 10.17188/1697491
title: Materials Data on ScMo3O8 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: 10.17188/1697492
title: Materials Data on MnH6C3S3N4O 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: 10.17188/1697493
title: Materials Data on CdSn3F6 by Materials Project

description: Cd(SnF2)3 is Cyanogen Chloride-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one cadmium molecule and three tin(ii) fluoride molecules.
DOI: 10.17188/1697494
title: Materials Data on NaCaAsO4 by Materials Project

description: CaNaAsO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.33 Å) and two longer (2.46 Å) Na–O bond lengths. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent AsO4 tetrahedra and edges with two equivalent CaO6 octahedra. There are two shorter (2.33 Å) and four longer (2.42 Å) Ca–O bond lengths. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There is two shorter (1.70 Å) and two longer (1.74 Å) As–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ca2+, and one As5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Ca2+, and one As5+ atom.