cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1273746
title: Materials Data on SnHg6(As2Br3)2 by Materials Project

description: Hg6Sn(As2Br3)2 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two As+2.50- and four Br1- atoms to form HgAs2Br4 octahedra that share corners with eight HgAs2Br4 octahedra, corners with two AsHg3As tetrahedra, and edges with four equivalent HgAs2Br4 octahedra. The corner-sharing octahedra tilt angles range from 11–84°. Both Hg–As bond lengths are 2.60 Å. There are a spread of Hg–Br bond distances ranging from 3.08–3.52 Å. In the second Hg2+ site, Hg2+ is bonded to two As+2.50- and four Br1- atoms to form distorted HgAs2Br4 octahedra that share corners with eight HgAs2Br4 octahedra, corners with two AsHg3As tetrahedra, and edges with four equivalent HgAs2Br4 octahedra. The corner-sharing octahedra tilt angles range from 11–84°. Both Hg–As bond lengths are 2.61 Å. There are a spread of Hg–Br bond distances ranging from 2.98–3.53 Å. Sn4+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are three shorter (2.82 Å) and three longer (3.35 Å) Sn–Br bond lengths. There are four inequivalent As+2.50- sites. In the first As+2.50- site, As+2.50- is bonded to three equivalent Hg2+ and one As+2.50- atom to form AsHg3As tetrahedra that share corners with three equivalent HgAs2Br4 octahedra and corners with three equivalent AsHg3As tetrahedra. The corner-sharing octahedral tilt angles are 68°. The As–As bond length is 2.46 Å. In the second As+2.50- site, As+2.50- is bonded to three equivalent Hg2+ and one As+2.50- atom to form AsHg3As tetrahedra that share corners with three equivalent HgAs2Br4 octahedra and corners with three equivalent AsHg3As tetrahedra. The corner-sharing octahedral tilt angles are 71°. In the third As+2.50- site, As+2.50- is bonded to three equivalent Hg2+ and one As+2.50- atom to form AsHg3As tetrahedra that share corners with three equivalent HgAs2Br4 octahedra and corners with three equivalent AsHg3As tetrahedra. The corner-sharing octahedral tilt angles are 71°. The As–As bond length is 2.46 Å. In the fourth As+2.50- site, As+2.50- is bonded to three equivalent Hg2+ and one As+2.50- atom to form AsHg3As tetrahedra that share corners with three equivalent HgAs2Br4 octahedra and corners with three equivalent AsHg3As tetrahedra. The corner-sharing octahedral tilt angles are 73°. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to four Hg2+ and one Sn4+ atom. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to four Hg2+ and one Sn4+ atom.
DOI: 10.17188/1273747
title: Materials Data on CaAlSi by Materials Project

description: CaAlSi crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are five inequivalent Ca sites. In the first Ca site, Ca is bonded to six Al and six Si atoms to form a mixture of distorted edge and face-sharing CaAl6Si6 cuboctahedra. There are three shorter (3.41 Å) and three longer (3.43 Å) Ca–Al bond lengths. There are three shorter (3.16 Å) and three longer (3.17 Å) Ca–Si bond lengths. In the second Ca site, Ca is bonded to six Al and six Si atoms to form a mixture of distorted edge and face-sharing CaAl6Si6 cuboctahedra. There are three shorter (3.41 Å) and three longer (3.42 Å) Ca–Al bond lengths. There are three shorter (3.16 Å) and three longer (3.17 Å) Ca–Si bond lengths. In the third Ca site, Ca is bonded to six Al and six Si atoms to form a mixture of edge and face-sharing CaAl6Si6 cuboctahedra. There are three shorter (3.15 Å) and three longer (3.25 Å) Ca–Al bond lengths. There are three shorter (3.24 Å) and three longer (3.39 Å) Ca–Si bond lengths. In the fourth Ca site, Ca is bonded to six Al and six Si atoms to form a mixture of edge and face-sharing CaAl6Si6 cuboctahedra. There are three shorter (3.15 Å) and three longer (3.24 Å) Ca–Al bond lengths. There are three shorter (3.25 Å) and three longer (3.39 Å) Ca–Si bond lengths. In the fifth Ca site, Ca is bonded to six Al and six Si atoms to form a mixture of distorted edge and face-sharing CaAl6Si6 cuboctahedra. There are three shorter (3.09 Å) and three longer (3.10 Å) Ca–Al bond lengths. All Ca–Si bond lengths are 3.35 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to six Ca and three equivalent Si atoms. All Al–Si bond lengths are 2.46 Å. In the second Al site, Al is bonded in a 3-coordinate geometry to six Ca and three equivalent Si atoms. All Al–Si bond lengths are 2.46 Å. In the third Al site, Al is bonded in a 3-coordinate geometry to six Ca and three equivalent Si atoms. All Al–Si bond lengths are 2.45 Å. In the fourth Al site, Al is bonded in a distorted trigonal planar geometry to six Ca and three equivalent Si atoms. All Al–Si bond lengths are 2.43 Å. In the fifth Al site, Al is bonded in a 3-coordinate geometry to six Ca and three equivalent Si atoms. All Al–Si bond lengths are 2.45 Å. There are five inequivalent Si sites. In the first Si site, Si is bonded in a 3-coordinate geometry to six Ca and three equivalent Al atoms. In the second Si site, Si is bonded in a 3-coordinate geometry to six Ca and three equivalent Al atoms. In the third Si site, Si is bonded in a 3-coordinate geometry to six Ca and three equivalent Al atoms. In the fourth Si site, Si is bonded in a 3-coordinate geometry to six Ca and three equivalent Al atoms. In the fifth Si site, Si is bonded in a distorted trigonal planar geometry to six Ca and three equivalent Al atoms.
DOI: 10.17188/1273748
title: Materials Data on Mn2Nb9Ge8 by Materials Project

description: Nb9Mn2Ge8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are seven inequivalent Nb sites. In the first Nb site, Nb is bonded to seven Ge atoms to form a mixture of distorted face and corner-sharing NbGe7 pentagonal bipyramids. There are a spread of Nb–Ge bond distances ranging from 2.80–2.94 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.64–3.04 Å. In the third Nb site, Nb is bonded to seven Ge atoms to form a mixture of distorted edge and corner-sharing NbGe7 pentagonal bipyramids. There are a spread of Nb–Ge bond distances ranging from 2.66–2.91 Å. In the fourth Nb site, Nb is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.65–2.71 Å. In the fifth Nb site, Nb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.69–2.74 Å. In the sixth Nb site, Nb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.62–3.06 Å. In the seventh Nb site, Nb is bonded to seven Ge atoms to form a mixture of distorted edge, face, and corner-sharing NbGe7 pentagonal bipyramids. There are a spread of Nb–Ge bond distances ranging from 2.64–2.86 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.56–2.83 Å. In the second Mn site, Mn is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.53–2.81 Å. There are seven inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to ten Nb atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to eight Nb and one Mn atom. In the third Ge site, Ge is bonded in a 8-coordinate geometry to six Nb and two equivalent Mn atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to five Nb, two Mn, and two equivalent Ge atoms. There are one shorter (2.64 Å) and one longer (2.70 Å) Ge–Ge bond lengths. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to seven Nb and two Mn atoms. In the sixth Ge site, Ge is bonded in a 8-coordinate geometry to six Nb and two equivalent Mn atoms. In the seventh Ge site, Ge is bonded in a 9-coordinate geometry to eight Nb and one Mn atom.
DOI: 10.34683/sr1950
title: StoneRounds Case: SR1950
title: XL Retinoschisis

description: StoneRounds Case SR1950 was diagnosed with XL Retinoschisis likely caused by mutations in the gene: RS1.
DOI: 10.17188/1273749
title: Materials Data on Cs3Sb2Cl9 by Materials Project

description: Cs3Sb2Cl9 crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form distorted CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six CsCl12 cuboctahedra, and faces with five equivalent SbCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.71–4.11 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form distorted CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with six equivalent SbCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.67–4.14 Å. Sb3+ is bonded to six Cl1- atoms to form SbCl6 octahedra that share corners with three equivalent SbCl6 octahedra and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 9°. There are three shorter (2.53 Å) and three longer (2.85 Å) Sb–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and two equivalent Sb3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Sb3+ atom.
DOI: 10.17188/1273750
title: Materials Data on YSnAu by Materials Project

description: YAuSn crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to six equivalent Au and six equivalent Sn atoms. There are three shorter (3.02 Å) and three longer (3.65 Å) Y–Au bond lengths. There are three shorter (3.19 Å) and three longer (3.41 Å) Y–Sn bond lengths. Au is bonded in a 10-coordinate geometry to six equivalent Y and four equivalent Sn atoms. There are three shorter (2.82 Å) and one longer (2.98 Å) Au–Sn bond lengths. Sn is bonded in a 10-coordinate geometry to six equivalent Y and four equivalent Au atoms.
DOI: 10.17188/1273751
title: Materials Data on PbI2 by Materials Project

description: PbI2 is trigonal omega-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of five PbI2 sheets oriented in the (0, 0, 1) direction. Pb2+ is bonded to six equivalent I1- atoms to form edge-sharing PbI6 octahedra. All Pb–I bond lengths are 3.28 Å. I1- is bonded in a 3-coordinate geometry to three equivalent Pb2+ atoms.
DOI: 10.5281/zenodo.4444204
title: Supporting data for: El Niño driven extreme sea levels causing major hazards to ecosystems and society in an Eastern Pacific tropical river delta

description: Dataset necessary to reproduce the analyses and results presented in the paper. Belliard, J.-P., Dominguez-Granda, L., Ramos-Veliz, J.A., Rosado-Moncayo, A.M., Nath, J., Govers G., Gourgue O. & Temmerman, S. (2021) El Niño driven extreme sea levels causing major hazards to ecosystems and society in an Eastern Pacific tropical river delta, submitted to Global and Planetary Change. The dataset contains:<br> • The Matlab scripts to perform the analysis of the raw tide gauge data.<br> • The processed data that are reported and represented in figures in the associated manuscript.<br> • The Matlab scripts to generate the figures of the manuscript.
description: This project was funded by the Research Foundation of Flanders, Belgium (FWO project number: G.0600.18N)
DOI: 10.17188/1273752
title: Materials Data on Li2InIr by Materials Project

description: Li2IrIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to four equivalent Ir and four equivalent In atoms. All Li–Ir bond lengths are 2.66 Å. All Li–In bond lengths are 2.66 Å. Ir is bonded in a body-centered cubic geometry to eight equivalent Li atoms. In is bonded in a body-centered cubic geometry to eight equivalent Li atoms.
DOI: 10.17188/1273753
title: Materials Data on PrCu6 by Materials Project

description: PrCu6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr is bonded in a 6-coordinate geometry to nineteen Cu atoms. There are a spread of Pr–Cu bond distances ranging from 2.89–3.40 Å. There are six inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Pr and nine Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.45–3.06 Å. In the second Cu site, Cu is bonded to three equivalent Pr and nine Cu atoms to form a mixture of distorted corner, edge, and face-sharing CuPr3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.48–2.69 Å. In the third Cu site, Cu is bonded in a 2-coordinate geometry to four equivalent Pr and ten Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.53–3.25 Å. In the fourth Cu site, Cu is bonded to three equivalent Pr and nine Cu atoms to form a mixture of distorted corner, edge, and face-sharing CuPr3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.45–2.62 Å. In the fifth Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Pr and nine Cu atoms. There are one shorter (2.56 Å) and one longer (3.22 Å) Cu–Cu bond lengths. In the sixth Cu site, Cu is bonded to three equivalent Pr and nine Cu atoms to form a mixture of corner, edge, and face-sharing CuPr3Cu9 cuboctahedra.
DOI: 10.17188/1273754
title: Materials Data on La(SiOs)2 by Materials Project

description: La(OsSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight equivalent Os+1.50- atoms. All La–Os bond lengths are 3.29 Å. Os+1.50- is bonded in a 4-coordinate geometry to four equivalent La3+ and four equivalent Si atoms. All Os–Si bond lengths are 2.41 Å. Si is bonded in a 4-coordinate geometry to four equivalent Os+1.50- and one Si atom. The Si–Si bond length is 2.73 Å.
DOI: 10.17188/1273755
title: Materials Data on Ho8Mg12Zn61 by Materials Project

description: Mg12Ho8Zn61 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Mg is bonded in a 10-coordinate geometry to one Mg, two equivalent Ho, and twelve Zn atoms. The Mg–Mg bond length is 3.29 Å. Both Mg–Ho bond lengths are 3.37 Å. There are a spread of Mg–Zn bond distances ranging from 2.92–3.29 Å. Ho is bonded in a 12-coordinate geometry to three equivalent Mg, one Ho, and twelve Zn atoms. The Ho–Ho bond length is 3.09 Å. There are a spread of Ho–Zn bond distances ranging from 2.94–3.19 Å. There are six inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Mg, two equivalent Ho, and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.50–2.80 Å. In the second Zn site, Zn is bonded in a 11-coordinate geometry to two equivalent Mg, two equivalent Ho, and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.59–3.02 Å. In the third Zn site, Zn is bonded to two equivalent Mg, two equivalent Ho, and eight Zn atoms to form a mixture of distorted face, edge, and corner-sharing ZnHo2Mg2Zn8 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.62–3.01 Å. In the fourth Zn site, Zn is bonded in a cuboctahedral geometry to twelve equivalent Zn atoms. In the fifth Zn site, Zn is bonded to four equivalent Mg and eight Zn atoms to form a mixture of distorted face, edge, and corner-sharing ZnMg4Zn8 cuboctahedra. There are one shorter (2.54 Å) and one longer (2.71 Å) Zn–Zn bond lengths. In the sixth Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Mg and eleven Zn atoms.
DOI: 10.17188/1273756
title: Materials Data on Sm2MnNiO6 (SG:14) 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: 10.17188/1273757
title: Materials Data on SrIn4 by Materials Project

description: SrIn4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sr is bonded in a 2-coordinate geometry to fifteen In atoms. There are a spread of Sr–In bond distances ranging from 3.55–3.92 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 8-coordinate geometry to four equivalent Sr and four In atoms. There are a spread of In–In bond distances ranging from 2.98–3.10 Å. In the second In site, In is bonded in a 8-coordinate geometry to three equivalent Sr and five In atoms. There are a spread of In–In bond distances ranging from 2.97–3.29 Å. In the third In site, In is bonded in a 10-coordinate geometry to five equivalent Sr and five In atoms. The In–In bond length is 2.90 Å. In the fourth In site, In is bonded in a distorted body-centered cubic geometry to three equivalent Sr and five In atoms. The In–In bond length is 3.35 Å.
DOI: 10.17188/1273758
title: Materials Data on TbInAu2 by Materials Project

description: TbAu2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tb is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Tb–Au bond lengths are 3.04 Å. Au is bonded in a body-centered cubic geometry to four equivalent Tb and four equivalent In atoms. All Au–In bond lengths are 3.04 Å. In is bonded in a distorted body-centered cubic geometry to eight equivalent Au atoms.
DOI: 10.17188/1273759
title: Materials Data on KAuN12 by Materials Project

description: KAuN12 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten N+0.33- atoms. There are a spread of K–N bond distances ranging from 3.00–3.31 Å. Au3+ is bonded in a rectangular see-saw-like geometry to four N+0.33- atoms. There are two shorter (2.06 Å) and two longer (2.09 Å) Au–N bond lengths. There are six inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a bent 120 degrees geometry to one Au3+ and one N+0.33- atom. The N–N bond length is 1.22 Å. In the second N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to two equivalent K1+ and one N+0.33- atom. The N–N bond length is 1.16 Å. In the third N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.16 Å. In the fourth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.22 Å. In the fifth N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to one K1+, one Au3+, and one N+0.33- atom. In the sixth N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to two equivalent K1+ and one N+0.33- atom.
DOI: 10.17188/1273760
title: Materials Data on Li4Ca3(SiN3)2 by Materials Project

description: Li4Ca3(SiN3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two equivalent CaN6 octahedra, corners with three equivalent LiN4 tetrahedra, corners with three equivalent SiN4 tetrahedra, an edgeedge with one CaN6 octahedra, an edgeedge with one SiN4 tetrahedra, and edges with two equivalent LiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–85°. There are a spread of Li–N bond distances ranging from 1.98–2.27 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.42–2.70 Å. In the second Ca2+ site, Ca2+ is bonded to six N3- atoms to form distorted CaN6 octahedra that share corners with four equivalent SiN4 tetrahedra, corners with eight equivalent LiN4 tetrahedra, edges with two equivalent SiN4 tetrahedra, and edges with four equivalent LiN4 tetrahedra. There are four shorter (2.55 Å) and two longer (2.83 Å) Ca–N bond lengths. Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent CaN6 octahedra, corners with six equivalent LiN4 tetrahedra, an edgeedge with one CaN6 octahedra, an edgeedge with one SiN4 tetrahedra, and edges with two equivalent LiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–58°. There are a spread of Si–N bond distances ranging from 1.73–1.86 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 7-coordinate geometry to three equivalent Li1+, three Ca2+, and one Si4+ atom. In the second N3- site, N3- is bonded in a 7-coordinate geometry to two equivalent Li1+, three Ca2+, and two equivalent Si4+ atoms.
DOI: 10.17188/1273761
title: Materials Data on H10C3IN by Materials Project

description: C3NH10I is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two trimethylazanium;hydroiodide molecules. there are two inequivalent C2- sites. In the first C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. All C–H bond lengths are 1.10 Å. In the second C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. All C–H bond lengths are 1.10 Å. N3- is bonded in a tetrahedral geometry to three C2- and one H1+ atom. The N–H bond length is 1.06 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one I1- atom. The H–I bond length is 2.47 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. I1- is bonded in a distorted single-bond geometry to one H1+ atom.
DOI: 10.17188/1273762
title: Materials Data on Mg(SiB6)2 by Materials Project

description: MgB12Si2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of sixteen boron molecules and four Mg(B4Si)2 clusters. In each Mg(B4Si)2 cluster, Mg2+ is bonded in a distorted bent 150 degrees geometry to two Si4- atoms. There are one shorter (2.45 Å) and one longer (2.64 Å) Mg–Si bond lengths. There are six inequivalent B+0.50+ sites. In the first B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one Si4- atom. The B–Si bond length is 2.08 Å. In the second B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one Si4- atom. The B–Si bond length is 2.07 Å. In the third B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one Si4- atom. The B–Si bond length is 2.17 Å. In the fourth B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one Si4- atom. The B–Si bond length is 2.00 Å. In the fifth B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one Si4- atom. The B–Si bond length is 2.00 Å. In the sixth B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one Si4- atom. The B–Si bond length is 2.07 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 5-coordinate geometry to one Mg2+ and four B+0.50+ atoms. In the second Si4- site, Si4- is bonded in a 4-coordinate geometry to one Mg2+ and four B+0.50+ atoms.