cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.13672149.v1
title: Lengths and angles of the Videos from How spiders hunt heavy prey: the tangle web as a pulley and spider's lifting mechanics observed and quantified in the laboratory

description: The spiders of Theridiidae's family display a peculiar behaviour when they hunt extremely large prey. They lift the quarry, making it unable to escape, by attaching pre-tensioned silk threads to it. In this work, we analysed for the first time in the laboratory the lifting hunting mechanism and, in order to quantify the phenomenon, we applied the lifting mechanics theory. The comparison between the experiments and the theory suggests that, during the process, spider does not stretch the silk too much by keeping it in the linear elastic regime. We thus report here further evidence for the strong role of silk in spiders' evolution, especially how spiders can stretch and use it as an external tool to overcome their muscles’ limits and capture prey with large mass.
DOI: 10.17188/1679475
title: Materials Data on GdBN2 by Materials Project

description: GdBN2 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Gd3+ is bonded to seven N3- atoms to form a mixture of distorted edge, face, and corner-sharing GdN7 pentagonal bipyramids. There are a spread of Gd–N bond distances ranging from 2.44–2.61 Å. B3+ is bonded in a trigonal planar geometry to three N3- atoms. All B–N bond lengths are 1.47 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two equivalent Gd3+ and two equivalent B3+ atoms. In the second N3- site, N3- is bonded in a distorted single-bond geometry to five equivalent Gd3+ and one B3+ atom.
DOI: 10.6084/m9.figshare.13672149
title: Lengths and angles of the Videos from How spiders hunt heavy prey: the tangle web as a pulley and spider's lifting mechanics observed and quantified in the laboratory

description: The spiders of Theridiidae's family display a peculiar behaviour when they hunt extremely large prey. They lift the quarry, making it unable to escape, by attaching pre-tensioned silk threads to it. In this work, we analysed for the first time in the laboratory the lifting hunting mechanism and, in order to quantify the phenomenon, we applied the lifting mechanics theory. The comparison between the experiments and the theory suggests that, during the process, spider does not stretch the silk too much by keeping it in the linear elastic regime. We thus report here further evidence for the strong role of silk in spiders' evolution, especially how spiders can stretch and use it as an external tool to overcome their muscles’ limits and capture prey with large mass.
DOI: 10.17188/1679476
title: Materials Data on Na2Li3CoO4 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: 10.17188/1679477
title: Materials Data on CoCN 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: 10.6084/m9.figshare.13672021
title: Nanostat report of Nanopore reads

description: Report generated by nanostat tool for nanopore raw reads.<br>
DOI: 10.17188/1679478
title: Materials Data on Zr(Ni2As)2 by Materials Project

description: Zr(Ni2As)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Zr2+ is bonded to six equivalent As3- atoms to form a mixture of edge and corner-sharing ZrAs6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are two shorter (2.84 Å) and four longer (2.87 Å) Zr–As bond lengths. Ni1+ is bonded in a trigonal non-coplanar geometry to three equivalent As3- atoms. All Ni–As bond lengths are 2.36 Å. As3- is bonded in a 9-coordinate geometry to three equivalent Zr2+ and six equivalent Ni1+ atoms.
DOI: 10.17188/1679479
title: Materials Data on Mg2Cd by Materials Project

description: Mg2Cd crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve CdMg6Cd6 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two CdMg6Cd6 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are six shorter (3.15 Å) and six longer (3.22 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to nine Mg and three equivalent Cd atoms to form distorted MgMg9Cd3 cuboctahedra that share corners with eighteen MgMg9Cd3 cuboctahedra, edges with six equivalent CdMg6Cd6 cuboctahedra, edges with twelve MgMg12 cuboctahedra, faces with six equivalent CdMg6Cd6 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.15 Å. All Mg–Cd bond lengths are 3.17 Å. In the third Mg site, Mg is bonded to six equivalent Mg and six Cd atoms to form MgMg6Cd6 cuboctahedra that share corners with eighteen MgMg9Cd3 cuboctahedra, edges with six equivalent MgMg6Cd6 cuboctahedra, edges with twelve CdMg6Cd6 cuboctahedra, faces with eight MgMg9Cd3 cuboctahedra, and faces with twelve CdMg6Cd6 cuboctahedra. All Mg–Mg bond lengths are 3.15 Å. All Mg–Cd bond lengths are 3.17 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to six Mg and six equivalent Cd atoms to form CdMg6Cd6 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve CdMg6Cd6 cuboctahedra, edges with six equivalent CdMg6Cd6 cuboctahedra, edges with twelve MgMg9Cd3 cuboctahedra, faces with seven CdMg6Cd6 cuboctahedra, and faces with thirteen MgMg12 cuboctahedra. All Cd–Cd bond lengths are 3.15 Å. In the second Cd site, Cd is bonded to six Mg and six equivalent Cd atoms to form CdMg6Cd6 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve CdMg6Cd6 cuboctahedra, edges with six equivalent CdMg6Cd6 cuboctahedra, edges with twelve MgMg9Cd3 cuboctahedra, faces with seven CdMg6Cd6 cuboctahedra, and faces with thirteen MgMg12 cuboctahedra. All Cd–Mg bond lengths are 3.17 Å. All Cd–Cd bond lengths are 3.15 Å.
DOI: 10.17188/1679480
title: Materials Data on Li3Fe4(P2O7)4 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: 10.17188/1679481
title: Materials Data on ZrCoGe by Materials Project

description: ZrCoGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr is bonded in a 8-coordinate geometry to six equivalent Co and five equivalent Ge atoms. There are a spread of Zr–Co bond distances ranging from 2.77–3.17 Å. There are two shorter (2.79 Å) and three longer (2.81 Å) Zr–Ge bond lengths. Co is bonded in a 12-coordinate geometry to six equivalent Zr and four equivalent Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.41–2.52 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Zr and four equivalent Co atoms.
DOI: 10.17188/1679482
title: Materials Data on ErFeNi4 by Materials Project

description: ErFeNi4 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to three equivalent Fe and fifteen Ni atoms. All Er–Fe bond lengths are 2.82 Å. There are three shorter (2.82 Å) and twelve longer (3.13 Å) Er–Ni bond lengths. Fe is bonded to three equivalent Er and nine Ni atoms to form distorted FeEr3Ni9 cuboctahedra that share corners with twenty-one NiEr3Fe3Ni6 cuboctahedra, edges with six equivalent FeEr3Ni9 cuboctahedra, faces with two equivalent FeEr3Ni9 cuboctahedra, and faces with twenty-one NiEr3Fe3Ni6 cuboctahedra. There are six shorter (2.41 Å) and three longer (2.82 Å) Fe–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Er, three equivalent Fe, and six equivalent Ni atoms to form distorted NiEr3Fe3Ni6 cuboctahedra that share corners with nine equivalent FeEr3Ni9 cuboctahedra, corners with twelve equivalent NiEr4Fe2Ni6 cuboctahedra, edges with six equivalent NiEr3Fe3Ni6 cuboctahedra, faces with three equivalent FeEr3Ni9 cuboctahedra, and faces with twenty NiEr3Fe3Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.41 Å. In the second Ni site, Ni is bonded to four equivalent Er, two equivalent Fe, and six Ni atoms to form distorted NiEr4Fe2Ni6 cuboctahedra that share corners with four equivalent FeEr3Ni9 cuboctahedra, corners with twenty NiEr3Fe3Ni6 cuboctahedra, edges with ten equivalent NiEr4Fe2Ni6 cuboctahedra, faces with six equivalent FeEr3Ni9 cuboctahedra, and faces with sixteen NiEr3Fe3Ni6 cuboctahedra. There are two shorter (2.44 Å) and two longer (2.45 Å) Ni–Ni bond lengths.
DOI: 10.17188/1679483
title: Materials Data on SrCaAg2 by Materials Project

description: SrCaAg2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two SrCaAg2 ribbons oriented in the (1, 0, 0) direction. Sr is bonded in a linear geometry to two equivalent Ag atoms. Both Sr–Ag bond lengths are 3.18 Å. Ca is bonded in a linear geometry to two equivalent Ag atoms. Both Ca–Ag bond lengths are 2.99 Å. Ag is bonded in a linear geometry to one Sr and one Ca atom.
DOI: 10.17188/1679485
title: Materials Data on CoBr3N5 by Materials Project

description: CoN5Br3 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four CoN5Br3 clusters. Co4+ is bonded in a 2-coordinate geometry to five N+1.40- atoms. There are a spread of Co–N bond distances ranging from 1.60–2.22 Å. There are four inequivalent N+1.40- sites. In the first N+1.40- site, N+1.40- is bonded in a T-shaped geometry to one Co4+ and two equivalent N+1.40- atoms. Both N–N bond lengths are 1.20 Å. In the second N+1.40- site, N+1.40- is bonded in a distorted single-bond geometry to one Co4+ and one Br1+ atom. The N–Br bond length is 1.81 Å. In the third N+1.40- site, N+1.40- is bonded in a distorted single-bond geometry to one Co4+ and two equivalent Br1+ atoms. Both N–Br bond lengths are 1.90 Å. In the fourth N+1.40- site, N+1.40- is bonded in a 2-coordinate geometry to one Co4+ and one N+1.40- atom. There are two inequivalent Br1+ sites. In the first Br1+ site, Br1+ is bonded in a single-bond geometry to one N+1.40- atom. In the second Br1+ site, Br1+ is bonded in a single-bond geometry to one N+1.40- atom.
DOI: 10.17188/1679486
title: Materials Data on Nb2Se3 by Materials Project

description: Nb2Se3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to five Se2- atoms to form distorted NbSe5 trigonal bipyramids that share corners with four equivalent NbSe6 octahedra, corners with two equivalent NbSe7 pentagonal bipyramids, corners with two equivalent NbSe6 pentagonal pyramids, corners with two equivalent NbSe5 trigonal bipyramids, edges with two equivalent NbSe6 pentagonal pyramids, and a faceface with one NbSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of Nb–Se bond distances ranging from 2.48–2.73 Å. In the second Nb3+ site, Nb3+ is bonded to six Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with two equivalent NbSe6 octahedra, corners with two equivalent NbSe7 pentagonal bipyramids, corners with two equivalent NbSe5 trigonal bipyramids, edges with two equivalent NbSe7 pentagonal bipyramids, edges with two equivalent NbSe6 pentagonal pyramids, edges with two equivalent NbSe5 trigonal bipyramids, and a faceface with one NbSe6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Nb–Se bond distances ranging from 2.59–2.69 Å. In the third Nb3+ site, Nb3+ is bonded to seven Se2- atoms to form distorted NbSe7 pentagonal bipyramids that share corners with two equivalent NbSe6 octahedra, corners with two equivalent NbSe6 pentagonal pyramids, corners with two equivalent NbSe5 trigonal bipyramids, edges with two equivalent NbSe6 octahedra, edges with two equivalent NbSe6 pentagonal pyramids, faces with two equivalent NbSe7 pentagonal bipyramids, and a faceface with one NbSe5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 41°. There are a spread of Nb–Se bond distances ranging from 2.61–2.82 Å. In the fourth Nb3+ site, Nb3+ is bonded to six Se2- atoms to form NbSe6 octahedra that share corners with two equivalent NbSe7 pentagonal bipyramids, corners with two equivalent NbSe6 pentagonal pyramids, corners with four equivalent NbSe5 trigonal bipyramids, edges with two equivalent NbSe6 octahedra, edges with two equivalent NbSe7 pentagonal bipyramids, and a faceface with one NbSe6 pentagonal pyramid. There are a spread of Nb–Se bond distances ranging from 2.45–2.66 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to three Nb3+ atoms. In the second Se2- site, Se2- is bonded to six Nb3+ atoms to form distorted edge-sharing SeNb6 pentagonal pyramids. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb3+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb3+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Nb3+ atoms. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Nb3+ atoms.
DOI: 10.17188/1679487
title: Materials Data on K2MoHO3F4 by Materials Project

description: K2MoHO3F4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 9-coordinate geometry to two O and seven F atoms. There are one shorter (2.83 Å) and one longer (2.94 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.72–3.08 Å. In the second K site, K is bonded in a 6-coordinate geometry to two equivalent H, two O, and four F atoms. There are one shorter (3.00 Å) and one longer (3.11 Å) K–H bond lengths. There are one shorter (2.74 Å) and one longer (2.94 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.71–2.84 Å. Mo is bonded in a distorted pentagonal bipyramidal geometry to three O and four F atoms. There is one shorter (1.72 Å) and two longer (1.97 Å) Mo–O bond length. There are a spread of Mo–F bond distances ranging from 2.00–2.09 Å. H is bonded in a distorted water-like geometry to two equivalent K atoms. There are three inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one K, one Mo, and one O atom. The O–O bond length is 1.45 Å. In the second O site, O is bonded in a 4-coordinate geometry to two K, one Mo, and one O atom. In the third O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. There are four inequivalent F sites. In the first F site, F is bonded to three K and one Mo atom to form a mixture of distorted edge and corner-sharing FK3Mo tetrahedra. In the second F site, F is bonded in a 3-coordinate geometry to two K and one Mo atom. In the third F site, F is bonded to three K and one Mo atom to form a mixture of distorted edge and corner-sharing FK3Mo tetrahedra. In the fourth F site, F is bonded in a 1-coordinate geometry to three K and one Mo atom.
DOI: 10.17188/1679488
title: Materials Data on Ni4(GeAs3)3 by Materials Project

description: Ni4Ge2As9Ge crystallizes in the monoclinic Cm space group. The structure is three-dimensional and consists of two germanium molecules and one Ni4Ge2As9 framework. In the Ni4Ge2As9 framework, there are two inequivalent Ni+1.75+ sites. In the first Ni+1.75+ site, Ni+1.75+ is bonded in a square co-planar geometry to four As+2.11- atoms. There are three shorter (2.36 Å) and one longer (2.37 Å) Ni–As bond lengths. In the second Ni+1.75+ site, Ni+1.75+ is bonded to five As+2.11- atoms to form corner-sharing NiAs5 square pyramids. There are three shorter (2.37 Å) and two longer (2.38 Å) Ni–As bond lengths. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a single-bond geometry to one As+2.11- atom. The Ge–As bond length is 2.49 Å. In the second Ge4+ site, Ge4+ is bonded in a single-bond geometry to one As+2.11- atom. The Ge–As bond length is 2.59 Å. There are five inequivalent As+2.11- sites. In the first As+2.11- site, As+2.11- is bonded in a tetrahedral geometry to two equivalent Ni+1.75+ and two Ge4+ atoms. In the second As+2.11- site, As+2.11- is bonded in a distorted bent 120 degrees geometry to two Ni+1.75+ atoms. In the third As+2.11- site, As+2.11- is bonded in a distorted bent 120 degrees geometry to two Ni+1.75+ atoms. In the fourth As+2.11- site, As+2.11- is bonded in a distorted bent 120 degrees geometry to two Ni+1.75+ and two As+2.11- atoms. There are one shorter (2.58 Å) and one longer (2.60 Å) As–As bond lengths. In the fifth As+2.11- site, As+2.11- is bonded in a distorted bent 120 degrees geometry to two Ni+1.75+ and two As+2.11- atoms. The As–As bond length is 2.56 Å.
DOI: 10.17188/1679489
title: Materials Data on CeGePt by Materials Project

description: CePtGe crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to six equivalent Pt and six equivalent Ge atoms. There are a spread of Ce–Pt bond distances ranging from 2.99–3.36 Å. There are a spread of Ce–Ge bond distances ranging from 3.09–3.38 Å. Pt is bonded in a 10-coordinate geometry to six equivalent Ce, one Pt, and three equivalent Ge atoms. The Pt–Pt bond length is 2.83 Å. There are two shorter (2.57 Å) and one longer (2.92 Å) Pt–Ge bond lengths. Ge is bonded in a 10-coordinate geometry to six equivalent Ce, three equivalent Pt, and one Ge atom. The Ge–Ge bond length is 2.61 Å.
DOI: 10.17188/1679490
title: Materials Data on LiCo(CO3)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: 10.17188/1679491
title: Materials Data on AmSe2 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: 10.17188/1679492
title: Materials Data on Fe(BrN)2 by Materials Project

description: FeN2(Br)2 crystallizes in the orthorhombic Pbam space group. The structure is zero-dimensional and consists of four hydrobromic acid molecules and two FeN2 clusters. In each FeN2 cluster, Fe2+ is bonded in a linear geometry to two equivalent N3- atoms. Both Fe–N bond lengths are 1.70 Å. N3- is bonded in a single-bond geometry to one Fe2+ atom.
DOI: 10.17188/1679494
title: Materials Data on Ti(HgO)3 by Materials Project

description: Ti(HgO)3 crystallizes in the monoclinic Cm space group. The structure is one-dimensional and consists of two Ti(HgO)3 ribbons oriented in the (0, 0, 1) direction. Ti2+ is bonded in a distorted single-bond geometry to three Hg+1.33+ and one O2- atom. There are two shorter (2.67 Å) and one longer (2.72 Å) Ti–Hg bond lengths. The Ti–O bond length is 1.67 Å. There are two inequivalent Hg+1.33+ sites. In the first Hg+1.33+ site, Hg+1.33+ is bonded in a bent 150 degrees geometry to one Ti2+ and one O2- atom. The Hg–O bond length is 2.35 Å. In the second Hg+1.33+ site, Hg+1.33+ is bonded in a distorted bent 150 degrees geometry to one Ti2+ and one O2- atom. The Hg–O bond length is 2.11 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Hg+1.33+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti2+ and one Hg+1.33+ atom.
DOI: 10.17188/1679496
title: Materials Data on VCo3 by Materials Project

description: Co3V is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. V is bonded to twelve Co atoms to form VCo12 cuboctahedra that share corners with six equivalent VCo12 cuboctahedra, corners with twelve CoV4Co8 cuboctahedra, edges with eighteen CoV4Co8 cuboctahedra, faces with eight equivalent VCo12 cuboctahedra, and faces with twelve CoV4Co8 cuboctahedra. There are six shorter (2.49 Å) and six longer (2.50 Å) V–Co bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded to four equivalent V and eight equivalent Co atoms to form distorted CoV4Co8 cuboctahedra that share corners with four equivalent VCo12 cuboctahedra, corners with fourteen CoV4Co8 cuboctahedra, edges with six equivalent VCo12 cuboctahedra, edges with twelve equivalent CoV4Co8 cuboctahedra, faces with four equivalent VCo12 cuboctahedra, and faces with sixteen CoV4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.44–2.55 Å. In the second Co site, Co is bonded to four equivalent V and eight Co atoms to form distorted CoV4Co8 cuboctahedra that share corners with four equivalent VCo12 cuboctahedra, corners with fourteen CoV4Co8 cuboctahedra, edges with six equivalent VCo12 cuboctahedra, edges with twelve CoV4Co8 cuboctahedra, faces with four equivalent VCo12 cuboctahedra, and faces with sixteen CoV4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.44–2.55 Å.
DOI: 10.17188/1679498
title: Materials Data on Rb2MgH4 by Materials Project

description: Rb2MgH4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent H1- atoms. All Rb–H bond lengths are 2.88 Å. In the second Rb1+ site, Rb1+ is bonded to six H1- atoms to form distorted RbH6 pentagonal pyramids that share corners with four equivalent MgH4 tetrahedra, edges with two equivalent RbH6 pentagonal pyramids, and an edgeedge with one MgH4 tetrahedra. There are a spread of Rb–H bond distances ranging from 2.77–3.07 Å. Mg2+ is bonded to four H1- atoms to form MgH4 tetrahedra that share corners with four equivalent RbH6 pentagonal pyramids and an edgeedge with one RbH6 pentagonal pyramid. There is two shorter (1.84 Å) and two longer (1.88 Å) Mg–H bond length. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a 4-coordinate geometry to three Rb1+ and one Mg2+ atom. In the second H1- site, H1- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Mg2+ atom. In the third H1- site, H1- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Mg2+ atom.
DOI: 10.17188/1679499
title: Materials Data on Li4Mn3Cr3(SnO8)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: 10.17188/1679500
title: Materials Data on Li3Co2(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