cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1739392
title: Materials Data on Cs2KTaI6 by Materials Project

description: Cs2KTaI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent KI6 octahedra, and faces with four equivalent TaI6 octahedra. All Cs–I bond lengths are 4.41 Å. K1+ is bonded to six equivalent I1- atoms to form KI6 octahedra that share corners with six equivalent TaI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–I bond lengths are 3.38 Å. Ta3+ is bonded to six equivalent I1- atoms to form TaI6 octahedra that share corners with six equivalent KI6 octahedra and faces with eight equivalent CsI12 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 Cs1+, one K1+, and one Ta3+ atom.
DOI: 10.17188/1739393
title: Materials Data on PrO2 by Materials Project

description: PrO2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pr4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.85 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to five equivalent Pr4+ atoms. In the second O2- site, O2- is bonded to four equivalent Pr4+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra.
DOI: 10.17188/1739394
title: Materials Data on TiV2Mo by Materials Project

description: TiV2Mo crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TiV2Mo ribbons oriented in the (0, 1, 0) direction. Ti is bonded in a linear geometry to two equivalent V atoms. Both Ti–V bond lengths are 2.50 Å. V is bonded in a linear geometry to one Ti and one Mo atom. The V–Mo bond length is 2.92 Å. Mo is bonded in a linear geometry to two equivalent V atoms.
DOI: 10.17188/1739396
title: Materials Data on CaCdS2 by Materials Project

description: CaCdS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent S2- atoms to form CaS6 octahedra that share corners with six equivalent CdS6 octahedra, edges with six equivalent CaS6 octahedra, and edges with six equivalent CdS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Ca–S bond lengths are 2.84 Å. Cd2+ is bonded to six equivalent S2- atoms to form CdS6 octahedra that share corners with six equivalent CaS6 octahedra, edges with six equivalent CaS6 octahedra, and edges with six equivalent CdS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Cd–S bond lengths are 2.77 Å. S2- is bonded to three equivalent Ca2+ and three equivalent Cd2+ atoms to form a mixture of edge and corner-sharing SCa3Cd3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.25345/c5kr4w
title: MassIVE MSV000086800 - MudPIT LiPMS analyses of whole cell protein extracts from Saccharomyces cerevisiae grown at 21C
title: MS Data Acquisition. All peptide samples were dried using a SpeedVac vacuum concentrator and resuspended in 150 ml 5% acetonitrile, 0.1% formic acid (Buffer A). Peptides were loaded on a split-triple-phase fused-silica micro-capillary column and placed in-line with an Agilent 1260 series quaternary HPLC pump and Velos Pro Orbitrap or Velos Orbitrap Elite mass spectrometers. A fully automated 12-step MudPIT chromatography run was carried out. Each full MS scan (400-1600 m/z) was followed by 15 data-dependent MS/MS scans. MS1 scans were acquired in Orbitrap at 60,000 resolution, while ddMS2 were acquired in the ion trap with Rapid Scan settings. The number of the micro scans was set to 1 for both MS and MS/MS. MS1 AGC target was set to 1.00E+06, MS2 AGC targets at 1.00E+04, and MS2 max injection times at 150 ms. MS1 charge states were between 2-5. MS2 collision energy was set at 35%. Dynamic exclusion settings were: 2 repeat counts; 30 s repeat duration; exclusion list size of 500; and 90 s exclusion duration. MS Data Searching and Processing. Peak files were extracted using RawDistiller and searched using ProLuCID (v. 1.3.3) against a database consisting of 5,846 S. cerevisiae non-redundant proteins (downloaded from NCBI 11-01-2016), 193 usual contaminants (such as human keratins, IgGs, and proteolytic enzymes), and, to estimate false discovery rates (FDRs), 6039 randomized amino acid sequences derived from each non-redundant protein entry. All cysteines were considered as fully carboxamidomethylated (+57.0215 Da statically added), while methionine oxidation was searched as a differential modification. Mass tolerances of 7 ppm for precursor and 800 ppm for fragment ions were used. MS/MS datasets generated for trypsin-digested peptides were searched with KR peptide-end requirements, while no enzyme specificity was required for the MS/MS datasets generated for the proteinase K-digested peptides. DTASelect v1.9 and swallow, an in-house developed software, were used to filter ProLuCID search results at given FDRs at the spectrum, peptide, and protein levels. Here, all controlled FDRs were less than 1%.
DOI: 10.17188/1739398
title: Materials Data on Mg3Au by Materials Project

description: Mg3Au is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a trigonal planar geometry to three equivalent Au atoms. All Mg–Au bond lengths are 2.72 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to four equivalent Au atoms. There are one shorter (2.81 Å) and three longer (3.09 Å) Mg–Au bond lengths. Au is bonded in a 5-coordinate geometry to eleven Mg atoms.
DOI: 10.17188/1739399
title: Materials Data on Bi2Pt3Se2 by Materials Project

description: Pt3Bi2Se2 crystallizes in the cubic I2_13 space group. The structure is three-dimensional. Pt+0.67- is bonded to four equivalent Bi3+ and two equivalent Se2- atoms to form a mixture of distorted edge, corner, and face-sharing PtBi4Se2 octahedra. The corner-sharing octahedra tilt angles range from 47–63°. There are two shorter (2.84 Å) and two longer (3.15 Å) Pt–Bi bond lengths. Both Pt–Se bond lengths are 2.47 Å. Bi3+ is bonded in a 7-coordinate geometry to six equivalent Pt+0.67- and one Se2- atom. The Bi–Se bond length is 3.51 Å. Se2- is bonded in a 4-coordinate geometry to three equivalent Pt+0.67- and one Bi3+ atom.
DOI: 10.17188/1739400
title: Materials Data on VCu3(SeS)2 by Materials Project

description: VCu3(SeS)2 is Stannite-like structured and crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. V5+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form VSe2S2 tetrahedra that share edges with six CuSe2S2 tetrahedra. Both V–Se bond lengths are 2.35 Å. Both V–S bond lengths are 2.22 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form CuSe2S2 tetrahedra that share corners with eight CuSe2S2 tetrahedra and edges with two equivalent VSe2S2 tetrahedra. Both Cu–Se bond lengths are 2.43 Å. Both Cu–S bond lengths are 2.28 Å. In the second Cu1+ site, Cu1+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form CuSe2S2 tetrahedra that share corners with eight equivalent CuSe2S2 tetrahedra and edges with two equivalent VSe2S2 tetrahedra. Both Cu–Se bond lengths are 2.41 Å. Both Cu–S bond lengths are 2.30 Å. Se2- is bonded to one V5+ and three Cu1+ atoms to form distorted SeVCu3 tetrahedra that share corners with two equivalent SeVCu3 tetrahedra, corners with four equivalent SVCu3 tetrahedra, an edgeedge with one SeVCu3 tetrahedra, and edges with two equivalent SVCu3 tetrahedra. S2- is bonded to one V5+ and three Cu1+ atoms to form distorted SVCu3 tetrahedra that share corners with two equivalent SVCu3 tetrahedra, corners with four equivalent SeVCu3 tetrahedra, an edgeedge with one SVCu3 tetrahedra, and edges with two equivalent SeVCu3 tetrahedra.
DOI: 10.5281/zenodo.4493083
title: Biomass database

description: Record all of the dataset and scripts
DOI: 10.17188/1739402
title: Materials Data on MgSb by Materials Project

description: MgSb is Hazelwoodite-like structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a distorted hexagonal planar geometry to six Sb2- atoms. There are a spread of Mg–Sb bond distances ranging from 2.96–3.15 Å. In the second Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to eight Sb2- atoms. There are a spread of Mg–Sb bond distances ranging from 3.19–3.51 Å. In the third Mg2+ site, Mg2+ is bonded to four Sb2- atoms to form distorted corner-sharing MgSb4 tetrahedra. There are two shorter (3.00 Å) and two longer (3.24 Å) Mg–Sb bond lengths. There are three inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 4-coordinate geometry to four Mg2+ atoms. In the second Sb2- site, Sb2- is bonded in a 8-coordinate geometry to eight Mg2+ atoms. In the third Sb2- site, Sb2- is bonded in a 6-coordinate geometry to six Mg2+ atoms.
DOI: 10.17188/1739403
title: Materials Data on Li4V3CoO8 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: 10.17188/1739404
title: Materials Data on CsSeO4 by Materials Project

description: CsSeO4 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve equivalent O atoms. There are four shorter (3.21 Å) and eight longer (3.49 Å) Cs–O bond lengths. Se is bonded in a tetrahedral geometry to four equivalent O atoms. All Se–O bond lengths are 1.68 Å. O is bonded in a distorted single-bond geometry to three equivalent Cs and one Se atom.
DOI: 10.17188/1739405
title: Materials Data on CeSiRh by Materials Project

description: CeRhSi crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to four equivalent Rh and four equivalent Si atoms. There are three shorter (3.07 Å) and one longer (3.25 Å) Ce–Rh bond lengths. There are three shorter (3.19 Å) and one longer (3.32 Å) Ce–Si bond lengths. Rh is bonded in a 3-coordinate geometry to four equivalent Ce and three equivalent Si atoms. All Rh–Si bond lengths are 2.32 Å. Si is bonded in a distorted trigonal planar geometry to four equivalent Ce and three equivalent Rh atoms.
DOI: 10.17188/1739407
title: Materials Data on Na3Cd by Materials Project

description: Na3Cd is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to eight Na and four equivalent Cd atoms to form distorted NaNa8Cd4 cuboctahedra that share corners with twelve equivalent NaNa8Cd4 cuboctahedra, edges with eight equivalent NaNa8Cd4 cuboctahedra, edges with eight equivalent CdNa12 cuboctahedra, faces with four equivalent CdNa12 cuboctahedra, and faces with ten equivalent NaNa8Cd4 cuboctahedra. There are four shorter (3.43 Å) and four longer (3.55 Å) Na–Na bond lengths. All Na–Cd bond lengths are 3.55 Å. In the second Na site, Na is bonded in a distorted square co-planar geometry to eight equivalent Na and four equivalent Cd atoms. All Na–Cd bond lengths are 3.43 Å. Cd is bonded to twelve Na atoms to form CdNa12 cuboctahedra that share corners with four equivalent CdNa12 cuboctahedra, edges with eight equivalent CdNa12 cuboctahedra, edges with sixteen equivalent NaNa8Cd4 cuboctahedra, faces with four equivalent CdNa12 cuboctahedra, and faces with eight equivalent NaNa8Cd4 cuboctahedra.
DOI: 10.17188/1739408
title: Materials Data on ZnAg2SnSe4 by Materials Project

description: Ag2ZnSnSe4 is Stannite structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Ag1+ is bonded to four equivalent Se2- atoms to form AgSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra, corners with four equivalent ZnSe4 tetrahedra, and corners with four equivalent SnSe4 tetrahedra. All Ag–Se bond lengths are 2.66 Å. Zn2+ is bonded to four equivalent Se2- atoms to form ZnSe4 tetrahedra that share corners with four equivalent SnSe4 tetrahedra and corners with eight equivalent AgSe4 tetrahedra. All Zn–Se bond lengths are 2.53 Å. Sn4+ is bonded to four equivalent Se2- atoms to form SnSe4 tetrahedra that share corners with four equivalent ZnSe4 tetrahedra and corners with eight equivalent AgSe4 tetrahedra. All Sn–Se bond lengths are 2.62 Å. Se2- is bonded to two equivalent Ag1+, one Zn2+, and one Sn4+ atom to form corner-sharing SeZnAg2Sn tetrahedra.
DOI: 10.17188/1739409
title: Materials Data on VSbO4 by Materials Project

description: VSbO4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with eight equivalent SbO6 octahedra and edges with two equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are four shorter (2.04 Å) and two longer (2.05 Å) V–O bond lengths. Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with eight equivalent VO6 octahedra and edges with two equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are two shorter (1.97 Å) and four longer (2.05 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent V5+ and one Sb3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Sb3+ atoms.
DOI: 10.17188/1739411
title: Materials Data on SnO2 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: 10.17188/1739412
title: Materials Data on Rb2Cr2O7 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: 10.17188/1739413
title: Materials Data on Pr2Sb by Materials Project

description: Pr2Sb crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 4-coordinate geometry to four equivalent Sb atoms. All Pr–Sb bond lengths are 3.39 Å. In the second Pr site, Pr is bonded to five equivalent Sb atoms to form a mixture of distorted edge and corner-sharing PrSb5 trigonal bipyramids. There are one shorter (3.27 Å) and four longer (3.35 Å) Pr–Sb bond lengths. Sb is bonded in a 9-coordinate geometry to nine Pr atoms.
DOI: 10.17188/1739414
title: Materials Data on MnTc2As by Materials Project

description: MnTc2As is Cyanogen Chloride-like structured and crystallizes in the orthorhombic Immm space group. The structure is zero-dimensional and consists of two manganese molecules and two Tc2As clusters. In each Tc2As cluster, Tc+0.50+ is bonded in a single-bond geometry to one As3- atom. The Tc–As bond length is 2.31 Å. As3- is bonded in a linear geometry to two equivalent Tc+0.50+ atoms.
DOI: 10.17188/1739415
title: Materials Data on Yb2GeS4 by Materials Project

description: Yb2GeS4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Yb–S bond distances ranging from 2.82–2.95 Å. In the second Yb2+ site, Yb2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Yb–S bond distances ranging from 2.82–2.93 Å. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.20–2.23 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to two Yb2+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to two Yb2+ and one Ge4+ atom. In the third S2- site, S2- is bonded to four Yb2+ and one Ge4+ atom to form a mixture of distorted corner, edge, and face-sharing SYb4Ge square pyramids.
DOI: 10.17188/1739416
title: Materials Data on Zr2SiNi3 by Materials Project

description: Zr2Ni3Si is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to nine equivalent Ni and three equivalent Si atoms. There are three shorter (2.79 Å) and six longer (2.94 Å) Zr–Ni bond lengths. All Zr–Si bond lengths are 2.93 Å. Ni is bonded to six equivalent Zr, four equivalent Ni, and two equivalent Si atoms to form NiZr6Si2Ni4 cuboctahedra that share corners with four equivalent SiZr6Ni6 cuboctahedra, corners with fourteen equivalent NiZr6Si2Ni4 cuboctahedra, edges with six equivalent NiZr6Si2Ni4 cuboctahedra, faces with six equivalent SiZr6Ni6 cuboctahedra, and faces with twelve equivalent NiZr6Si2Ni4 cuboctahedra. There are two shorter (2.50 Å) and two longer (2.52 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.44 Å. Si is bonded to six equivalent Zr and six equivalent Ni atoms to form SiZr6Ni6 cuboctahedra that share corners with twelve equivalent NiZr6Si2Ni4 cuboctahedra, edges with six equivalent SiZr6Ni6 cuboctahedra, faces with two equivalent SiZr6Ni6 cuboctahedra, and faces with eighteen equivalent NiZr6Si2Ni4 cuboctahedra.
DOI: 10.17188/1739417
title: Materials Data on CoNi(SbS)2 by Materials Project

description: CoNi(SbS)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Co2+ is bonded to three Sb and three S2- atoms to form CoSb3S3 octahedra that share corners with four equivalent CoSb3S3 octahedra, corners with eight equivalent NiSb3S3 octahedra, and a cornercorner with one SCoNi2Sb trigonal pyramid. The corner-sharing octahedra tilt angles range from 61–64°. There are a spread of Co–Sb bond distances ranging from 2.50–2.53 Å. There are one shorter (2.32 Å) and two longer (2.33 Å) Co–S bond lengths. Ni2+ is bonded to three Sb and three S2- atoms to form distorted NiSb3S3 octahedra that share corners with four equivalent NiSb3S3 octahedra, corners with eight equivalent CoSb3S3 octahedra, and corners with two equivalent SCoNi2Sb trigonal pyramids. The corner-sharing octahedra tilt angles range from 62–64°. There are two shorter (2.56 Å) and one longer (2.58 Å) Ni–Sb bond lengths. There are two shorter (2.36 Å) and one longer (2.37 Å) Ni–S bond lengths. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 4-coordinate geometry to one Co2+, two equivalent Ni2+, and one S2- atom. The Sb–S bond length is 2.57 Å. In the second Sb site, Sb is bonded in a 4-coordinate geometry to two equivalent Co2+, one Ni2+, and one S2- atom. The Sb–S bond length is 2.57 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Co2+, two equivalent Ni2+, and one Sb atom to form distorted SCoNi2Sb trigonal pyramids that share a cornercorner with one CoSb3S3 octahedra, corners with two equivalent NiSb3S3 octahedra, and corners with two equivalent SCoNi2Sb trigonal pyramids. The corner-sharing octahedra tilt angles range from 79–81°. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Co2+, one Ni2+, and one Sb atom.
DOI: 10.17188/1739418
title: Materials Data on CsK by Materials Project

description: KCs crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Cs is bonded in a body-centered cubic geometry to four equivalent Cs and four equivalent K atoms. All Cs–Cs bond lengths are 5.04 Å. All Cs–K bond lengths are 4.85 Å. K is bonded in a distorted square co-planar geometry to four equivalent Cs atoms.
DOI: 10.17188/1739419
title: Materials Data on Mn6OF11 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: 10.17188/1739420
title: Materials Data on Se3Br by Materials Project

description: (Se)2SeBr crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Se sheets oriented in the (0, 0, 1) direction and two SeBr sheets oriented in the (0, 0, 1) direction. In each Se sheet, Se+1.67- is bonded in a square co-planar geometry to four equivalent Se+1.67- atoms. All Se–Se bond lengths are 2.69 Å. In each SeBr sheet, Se+1.67- is bonded in a square co-planar geometry to four equivalent Br5+ atoms. All Se–Br bond lengths are 2.69 Å. Br5+ is bonded in a square co-planar geometry to four equivalent Se+1.67- atoms.
DOI: 10.17188/1739422
title: Materials Data on Ba(GaO3)2 by Materials Project

description: Ba(GaO3)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.96 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.83–1.89 Å. In the second Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. There is one shorter (1.86 Å) and three longer (1.87 Å) Ga–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Ba and two Ga atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ba and one Ga atom. In the third O site, O is bonded in a 1-coordinate geometry to two equivalent Ba and one Ga atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ba and one Ga atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two Ga atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one Ga atom.
DOI: 10.17188/1739423
title: Materials Data on Pr2ScSi2 by Materials Project

description: Pr2ScSi2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Pr3+ is bonded in a distorted hexagonal planar geometry to six equivalent Si4- atoms. There are two shorter (3.11 Å) and four longer (3.17 Å) Pr–Si bond lengths. Sc2+ is bonded in a square co-planar geometry to four equivalent Si4- atoms. All Sc–Si bond lengths are 2.97 Å. Si4- is bonded in a 9-coordinate geometry to six equivalent Pr3+, two equivalent Sc2+, and one Si4- atom. The Si–Si bond length is 2.47 Å.