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The crystal structures of praseodymium silicide (5/4), Pr5Si4, and neodymium silicide (5/4), Nd5Si4, were redetermined at higher precision. These compounds are confirmed to have the tetra­gonal Zr5Si4-type structure (space group: P41212). The structure is built up by distorted body-centered cubes consisting of Pr(Nd) atoms, which are linked to each other by edge-sharing to form a three-dimensional framework. Silicon dimers are located within channels in this framework.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2056989020002789/ru2068sup1.cif
Contains datablocks global, A, B

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2056989020002789/ru2068Asup2.hkl
Contains datablock A

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2056989020002789/ru2068Bsup3.hkl
Contains datablock B

CCDC references: 1974014; 1974013

Key indicators

  • Single-crystal X-ray study
  • T = 223 K
  • Mean [sigma](Si-Si) = 0.002 Å
  • Mean [sigma](Si-Si) = 0.002 Å
  • R factor = 0.013
  • wR factor = 0.026
  • Data-to-parameter ratio = 29.3

checkCIF/PLATON results

No syntax errors found



Datablock: A


Alert level C CRYSC01_ALERT_1_C No recognised colour has been given for crystal colour. PLAT915_ALERT_3_C No Flack x Check Done: Low Friedel Pair Coverage 85 %
Alert level G PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension 3 Info PLAT013_ALERT_1_G N.O.K. _shelx_hkl_checksum Found in CIF ...... Please Check PLAT910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min). 1 Note PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 46 Note PLAT952_ALERT_5_G Calculated (ThMax) and CIF-Reported Lmax Differ 2 Units PLAT958_ALERT_1_G Calculated (ThMax) and Actual (FCF) Lmax Differ 2 Units
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 2 ALERT level C = Check. Ensure it is not caused by an omission or oversight 6 ALERT level G = General information/check it is not something unexpected 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check
Datablock: B
Alert level C CRYSC01_ALERT_1_C No recognised colour has been given for crystal colour. PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L= 0.600 2 Report PLAT915_ALERT_3_C No Flack x Check Done: Low Friedel Pair Coverage 86 %
Alert level G PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension 3 Info PLAT910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min). 1 Note PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 49 Note PLAT933_ALERT_2_G Number of OMIT Records in Embedded .res File ... 4 Note
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 3 ALERT level C = Check. Ensure it is not caused by an omission or oversight 4 ALERT level G = General information/check it is not something unexpected 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check
checkCIF publication errors
Alert level A PUBL024_ALERT_1_A The number of authors is greater than 5. Please specify the role of each of the co-authors for your paper.
1 ALERT level A = Data missing that is essential or data in wrong format 0 ALERT level G = General alerts. Data that may be required is missing

Computing details top

For both structures, data collection: CrysAlis PRO (Rigaku OD, 2019); cell refinement: CrysAlis PRO (Rigaku OD, 2019); data reduction: CrysAlis PRO (Rigaku OD, 2019); program(s) used to solve structure: SHELXT (Sheldrick, 2015a); program(s) used to refine structure: SHELXL (Sheldrick, 2015b); molecular graphics: OLEX2 (Dolomanov et al., 2009); software used to prepare material for publication: publCIF (Westrip, 2010).

Pentapraseodymium tetrasiliside (A) top
Crystal data top
Pr5Si4Dx = 5.813 Mg m3
Mr = 816.91Mo Kα radiation, λ = 0.71073 Å
Tetragonal, P41212Cell parameters from 4009 reflections
Hall symbol: P 4abw 2nwθ = 3.8–30.3°
a = 7.9001 (2) ŵ = 26.03 mm1
c = 14.9568 (6) ÅT = 223 K
V = 933.48 (6) Å3Plate, metallic gray
Z = 40.13 × 0.08 × 0.03 mm
F(000) = 1404
Data collection top
XtaLAB AFC12 (RINC): Kappa dual offset/far
diffractometer
1260 independent reflections
Radiation source: micro-focus sealed X-ray tube1225 reflections with I > 2σ(I)
Mirror monochromatorRint = 0.025
Detector resolution: 5.8140 pixels mm-1θmax = 30.3°, θmin = 3.7°
ω scansh = 1111
Absorption correction: analytical
[CrysAlisPro (Rigaku OD, 2019) based on Clark & Reid (1995)]
k = 1010
Tmin = 0.588, Tmax = 0.830l = 1917
5553 measured reflections
Refinement top
Refinement on F2 w = 1/[σ2(Fo2) + (0.0078P)2 + 0.0556P]
where P = (Fo2 + 2Fc2)/3
Least-squares matrix: full(Δ/σ)max = 0.001
R[F2 > 2σ(F2)] = 0.013Δρmax = 0.69 e Å3
wR(F2) = 0.026Δρmin = 0.85 e Å3
S = 1.10Extinction correction: SHELXL (Sheldrick, 2015b), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
1260 reflectionsExtinction coefficient: 0.00247 (9)
43 parametersAbsolute structure: Flack x determined using 431 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons et al., 2013)
0 restraintsAbsolute structure parameter: 0.04 (2)
Primary atom site location: dual
Special details top

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Pr10.81086 (3)0.81086 (3)0.5000000.00721 (8)
Pr20.51578 (3)0.37028 (3)0.12478 (2)0.00578 (7)
Pr30.51088 (3)0.87144 (3)0.04758 (2)0.00676 (7)
Si10.92537 (16)0.71000 (16)0.30916 (8)0.0069 (2)
Si20.69967 (16)0.66478 (16)0.19702 (8)0.0078 (2)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Pr10.00720 (10)0.00720 (10)0.00723 (16)0.00017 (11)0.00069 (9)0.00069 (9)
Pr20.00587 (11)0.00618 (12)0.00529 (12)0.00033 (9)0.00050 (9)0.00083 (8)
Pr30.00630 (12)0.00650 (12)0.00748 (12)0.00045 (7)0.00114 (9)0.00172 (9)
Si10.0074 (5)0.0078 (6)0.0056 (6)0.0011 (4)0.0004 (4)0.0001 (5)
Si20.0066 (5)0.0074 (6)0.0094 (6)0.0018 (4)0.0012 (5)0.0007 (5)
Geometric parameters (Å, º) top
Pr1—Pr2i3.4914 (4)Pr2—Pr3xi3.9156 (3)
Pr1—Pr2ii3.5319 (4)Pr2—Si1xi3.0641 (13)
Pr1—Pr2iii3.5319 (4)Pr2—Si1i3.1005 (14)
Pr1—Pr2iv3.4914 (4)Pr2—Si1xii3.0668 (14)
Pr1—Pr3v3.6423 (3)Pr2—Si22.9480 (13)
Pr1—Pr3vi3.6423 (3)Pr2—Si2xi2.9737 (13)
Pr1—Si1vii3.1756 (13)Pr2—Si2i3.0730 (13)
Pr1—Si1viii3.0985 (13)Pr3—Pr3ii4.0074 (2)
Pr1—Si13.0985 (13)Pr3—Si1xiii3.1554 (13)
Pr1—Si1ix3.1756 (13)Pr3—Si1xii3.3434 (12)
Pr1—Si2ii3.1780 (13)Pr3—Si1xiv3.1957 (12)
Pr1—Si2iii3.1780 (13)Pr3—Si2xiii3.2566 (12)
Pr2—Pr2i3.9561 (6)Pr3—Si2xii3.1708 (12)
Pr2—Pr3vii3.9414 (4)Pr3—Si23.1442 (12)
Pr2—Pr3x3.9717 (3)Si1—Si22.4738 (16)
Pr2i—Pr1—Pr2iv71.331 (11)Si2xi—Pr2—Si2i124.47 (4)
Pr2iii—Pr1—Pr2ii68.120 (11)Pr1xvi—Pr3—Pr1xii97.461 (6)
Pr2iv—Pr1—Pr2ii176.841 (6)Pr1xvi—Pr3—Pr2x99.525 (8)
Pr2i—Pr1—Pr2iii176.841 (6)Pr1xii—Pr3—Pr2xvii158.527 (9)
Pr2i—Pr1—Pr2ii110.343 (4)Pr1xvi—Pr3—Pr2xiii136.554 (9)
Pr2iv—Pr1—Pr2iii110.343 (4)Pr1xii—Pr3—Pr2x97.821 (7)
Pr2iv—Pr1—Pr3v109.131 (9)Pr1xii—Pr3—Pr2xiii99.441 (7)
Pr2iii—Pr1—Pr3vi74.025 (6)Pr1xvi—Pr3—Pr2xvii102.639 (8)
Pr2i—Pr1—Pr3v70.258 (6)Pr1xvi—Pr3—Pr3ii98.905 (6)
Pr2ii—Pr1—Pr3v74.025 (6)Pr1xii—Pr3—Pr3ii56.190 (4)
Pr2ii—Pr1—Pr3vi106.588 (8)Pr2xiii—Pr3—Pr2xvii60.464 (9)
Pr2i—Pr1—Pr3vi109.131 (9)Pr2xvii—Pr3—Pr2x86.316 (6)
Pr2iv—Pr1—Pr3vi70.258 (6)Pr2xiii—Pr3—Pr2x117.252 (7)
Pr2iii—Pr1—Pr3v106.588 (8)Pr2x—Pr3—Pr3ii149.882 (8)
Pr3vi—Pr1—Pr3v179.290 (14)Pr2xvii—Pr3—Pr3ii112.494 (8)
Si1—Pr1—Pr2iii122.55 (3)Pr2xiii—Pr3—Pr3ii60.158 (7)
Si1viii—Pr1—Pr2i127.07 (3)Si1xii—Pr3—Pr1xvi89.84 (2)
Si1—Pr1—Pr2ii54.63 (3)Si1xiv—Pr3—Pr1xii54.18 (2)
Si1ix—Pr1—Pr2iii128.63 (2)Si1xiii—Pr3—Pr1xvi55.14 (2)
Si1ix—Pr1—Pr2iv54.47 (2)Si1xii—Pr3—Pr1xii51.84 (2)
Si1—Pr1—Pr2i55.75 (3)Si1xiii—Pr3—Pr1xii144.17 (3)
Si1vii—Pr1—Pr2iv54.52 (2)Si1xiv—Pr3—Pr1xvi53.40 (2)
Si1viii—Pr1—Pr2iii54.63 (3)Si1xiii—Pr3—Pr2xiii89.98 (2)
Si1ix—Pr1—Pr2i54.52 (2)Si1xiv—Pr3—Pr2xiii108.89 (3)
Si1vii—Pr1—Pr2iii124.06 (2)Si1xii—Pr3—Pr2xvii134.80 (2)
Si1vii—Pr1—Pr2i54.47 (2)Si1xiv—Pr3—Pr2x129.63 (3)
Si1—Pr1—Pr2iv127.07 (3)Si1xii—Pr3—Pr2xiii131.45 (2)
Si1viii—Pr1—Pr2ii122.55 (3)Si1xiii—Pr3—Pr2xvii50.33 (3)
Si1viii—Pr1—Pr2iv55.75 (3)Si1xii—Pr3—Pr2x48.60 (2)
Si1ix—Pr1—Pr2ii124.06 (2)Si1xiii—Pr3—Pr2x108.41 (2)
Si1vii—Pr1—Pr2ii128.63 (2)Si1xiv—Pr3—Pr2xvii136.01 (3)
Si1—Pr1—Pr3vi124.12 (2)Si1xiii—Pr3—Pr3ii101.66 (2)
Si1viii—Pr1—Pr3v124.12 (2)Si1xii—Pr3—Pr3ii108.02 (2)
Si1vii—Pr1—Pr3v54.62 (2)Si1xiv—Pr3—Pr3ii50.43 (2)
Si1viii—Pr1—Pr3vi55.90 (2)Si1xiv—Pr3—Si1xii85.949 (17)
Si1ix—Pr1—Pr3v124.76 (3)Si1xiii—Pr3—Si1xii137.237 (18)
Si1ix—Pr1—Pr3vi54.62 (2)Si1xiii—Pr3—Si1xiv90.036 (12)
Si1vii—Pr1—Pr3vi124.76 (3)Si1xiv—Pr3—Si2xiii90.54 (3)
Si1—Pr1—Pr3v55.90 (2)Si1xiii—Pr3—Si2xiii45.35 (3)
Si1—Pr1—Si1vii91.45 (4)Si1xiii—Pr3—Si2xii92.74 (3)
Si1viii—Pr1—Si1ix91.45 (4)Si2xii—Pr3—Pr1xii87.19 (2)
Si1—Pr1—Si1ix90.57 (2)Si2—Pr3—Pr1xii54.53 (2)
Si1viii—Pr1—Si1vii90.57 (2)Si2—Pr3—Pr1xvi145.87 (2)
Si1—Pr1—Si1viii177.18 (5)Si2xiii—Pr3—Pr1xii123.76 (2)
Si1ix—Pr1—Si1vii88.74 (5)Si2xiii—Pr3—Pr1xvi90.26 (2)
Si1vii—Pr1—Si2ii178.20 (3)Si2xii—Pr3—Pr1xvi55.08 (2)
Si1ix—Pr1—Si2ii92.22 (3)Si2xiii—Pr3—Pr2xvii49.43 (2)
Si1vii—Pr1—Si2iii92.22 (3)Si2xiii—Pr3—Pr2xiii47.45 (2)
Si1—Pr1—Si2ii90.07 (3)Si2xiii—Pr3—Pr2x135.71 (2)
Si1ix—Pr1—Si2iii178.20 (3)Si2xii—Pr3—Pr2xiii164.53 (2)
Si1—Pr1—Si2iii87.88 (3)Si2—Pr3—Pr2xiii48.31 (2)
Si1viii—Pr1—Si2iii90.07 (3)Si2—Pr3—Pr2xvii103.99 (2)
Si1viii—Pr1—Si2ii87.88 (3)Si2xii—Pr3—Pr2xvii110.50 (2)
Si2iii—Pr1—Pr2ii54.20 (2)Si2—Pr3—Pr2x103.11 (2)
Si2iii—Pr1—Pr2iv127.29 (2)Si2xii—Pr3—Pr2x47.59 (2)
Si2ii—Pr1—Pr2ii51.80 (2)Si2xiii—Pr3—Pr3ii67.57 (2)
Si2iii—Pr1—Pr2i125.04 (2)Si2—Pr3—Pr3ii50.90 (2)
Si2ii—Pr1—Pr2iv125.04 (2)Si2xii—Pr3—Pr3ii133.74 (2)
Si2ii—Pr1—Pr2iii54.20 (2)Si2xii—Pr3—Si1xiv86.34 (3)
Si2iii—Pr1—Pr2iii51.80 (2)Si2—Pr3—Si1xii86.35 (3)
Si2ii—Pr1—Pr2i127.29 (2)Si2xiii—Pr3—Si1xii175.55 (3)
Si2iii—Pr1—Pr3vi125.73 (2)Si2xii—Pr3—Si1xii44.54 (3)
Si2ii—Pr1—Pr3vi54.90 (2)Si2—Pr3—Si1xiv92.48 (3)
Si2ii—Pr1—Pr3v125.73 (2)Si2—Pr3—Si1xiii136.40 (3)
Si2iii—Pr1—Pr3v54.90 (2)Si2—Pr3—Si2xiii91.079 (17)
Si2iii—Pr1—Si2ii86.85 (5)Si2xii—Pr3—Si2xiii138.014 (18)
Pr1xv—Pr2—Pr1xii103.710 (6)Si2—Pr3—Si2xii130.86 (2)
Pr1xii—Pr2—Pr2i55.940 (5)Pr1—Si1—Pr1xvii123.37 (4)
Pr1xv—Pr2—Pr2i140.135 (10)Pr1—Si1—Pr2i68.56 (3)
Pr1xv—Pr2—Pr3vii102.847 (8)Pr1—Si1—Pr3ii70.13 (2)
Pr1xv—Pr2—Pr3x106.888 (8)Pr1xvii—Si1—Pr3ii134.03 (4)
Pr1xii—Pr2—Pr3xi106.191 (8)Pr1xvii—Si1—Pr3v71.14 (3)
Pr1xii—Pr2—Pr3vii105.646 (8)Pr1—Si1—Pr3v70.70 (3)
Pr1xii—Pr2—Pr3x117.969 (7)Pr1—Si1—Pr3xi136.94 (4)
Pr1xv—Pr2—Pr3xi149.920 (8)Pr2xiii—Si1—Pr1xvii68.02 (3)
Pr2i—Pr2—Pr3x112.953 (9)Pr2ii—Si1—Pr169.90 (3)
Pr3vii—Pr2—Pr2i59.445 (6)Pr2xiii—Si1—Pr1139.92 (4)
Pr3xi—Pr2—Pr2i60.092 (6)Pr2ii—Si1—Pr1xvii67.99 (3)
Pr3xi—Pr2—Pr3x61.068 (5)Pr2i—Si1—Pr1xvii141.38 (4)
Pr3xi—Pr2—Pr3vii65.880 (8)Pr2xiii—Si1—Pr2i129.66 (4)
Pr3vii—Pr2—Pr3x117.851 (7)Pr2ii—Si1—Pr2i138.39 (4)
Si1xi—Pr2—Pr1xv57.51 (2)Pr2xiii—Si1—Pr2ii83.22 (3)
Si1i—Pr2—Pr1xii96.00 (2)Pr2xiii—Si1—Pr3xi82.63 (3)
Si1xii—Pr2—Pr1xii55.47 (2)Pr2xiii—Si1—Pr3ii76.47 (3)
Si1xii—Pr2—Pr1xv57.49 (2)Pr2ii—Si1—Pr3xi138.21 (4)
Si1i—Pr2—Pr1xv55.69 (2)Pr2ii—Si1—Pr3v87.20 (3)
Si1xi—Pr2—Pr1xii147.18 (3)Pr2ii—Si1—Pr3ii79.97 (3)
Si1xii—Pr2—Pr2i111.25 (2)Pr2i—Si1—Pr3xi78.10 (3)
Si1xi—Pr2—Pr2i155.46 (3)Pr2i—Si1—Pr3ii84.10 (3)
Si1i—Pr2—Pr2i90.03 (3)Pr2i—Si1—Pr3v81.41 (3)
Si1xi—Pr2—Pr3vii104.88 (3)Pr2xiii—Si1—Pr3v138.72 (4)
Si1xi—Pr2—Pr3x54.93 (2)Pr3xi—Si1—Pr1xvii70.24 (3)
Si1i—Pr2—Pr3x145.54 (2)Pr3xi—Si1—Pr3v78.24 (3)
Si1i—Pr2—Pr3vii51.57 (2)Pr3xi—Si1—Pr3ii133.50 (4)
Si1xi—Pr2—Pr3xi97.03 (3)Pr3v—Si1—Pr3ii140.82 (4)
Si1xii—Pr2—Pr3x101.67 (2)Si2—Si1—Pr1116.82 (5)
Si1xii—Pr2—Pr3xi147.77 (2)Si2—Si1—Pr1xvii119.66 (5)
Si1i—Pr2—Pr3xi117.17 (2)Si2—Si1—Pr2xiii63.92 (4)
Si1xii—Pr2—Pr3vii140.10 (2)Si2—Si1—Pr2ii135.25 (5)
Si1xii—Pr2—Si1i92.601 (18)Si2—Si1—Pr2i65.79 (4)
Si1xi—Pr2—Si1i93.56 (3)Si2—Si1—Pr3v137.54 (6)
Si1xi—Pr2—Si1xii92.85 (4)Si2—Si1—Pr3ii64.03 (4)
Si1xi—Pr2—Si2i140.79 (3)Si2—Si1—Pr3xi69.49 (4)
Si1xii—Pr2—Si2i90.38 (3)Pr1xii—Si2—Pr3xi135.69 (4)
Si2i—Pr2—Pr1xv92.68 (2)Pr2—Si2—Pr1xii70.30 (3)
Si2—Pr2—Pr1xii57.90 (2)Pr2xiii—Si2—Pr1xii141.97 (4)
Si2xi—Pr2—Pr1xii158.04 (2)Pr2i—Si2—Pr1xii68.78 (3)
Si2i—Pr2—Pr1xii57.02 (2)Pr2—Si2—Pr2xiii132.15 (4)
Si2—Pr2—Pr1xv152.08 (2)Pr2—Si2—Pr2i82.12 (3)
Si2xi—Pr2—Pr1xv98.16 (2)Pr2xiii—Si2—Pr2i134.64 (4)
Si2xi—Pr2—Pr2i107.11 (2)Pr2xiii—Si2—Pr3ii80.47 (3)
Si2—Pr2—Pr2i50.30 (2)Pr2xiii—Si2—Pr3xi82.34 (3)
Si2i—Pr2—Pr2i47.57 (2)Pr2—Si2—Pr3ii140.09 (4)
Si2i—Pr2—Pr3vii53.61 (2)Pr2i—Si2—Pr3ii87.54 (3)
Si2xi—Pr2—Pr3x51.94 (2)Pr2—Si2—Pr3xi78.08 (3)
Si2xi—Pr2—Pr3xi52.15 (2)Pr2i—Si2—Pr3xi76.97 (3)
Si2xi—Pr2—Pr3vii70.89 (2)Pr2xiii—Si2—Pr379.53 (3)
Si2i—Pr2—Pr3xi100.75 (2)Pr2—Si2—Pr385.15 (3)
Si2—Pr2—Pr3xi54.47 (2)Pr2i—Si2—Pr3140.56 (4)
Si2i—Pr2—Pr3x160.33 (3)Pr3—Si2—Pr1xii71.78 (3)
Si2—Pr2—Pr3x70.64 (3)Pr3ii—Si2—Pr1xii70.02 (3)
Si2—Pr2—Pr3vii102.52 (2)Pr3—Si2—Pr3xi136.07 (4)
Si2—Pr2—Si1xii95.16 (3)Pr3—Si2—Pr3ii78.78 (3)
Si2—Pr2—Si1i139.57 (4)Pr3ii—Si2—Pr3xi136.58 (4)
Si2i—Pr2—Si1i47.24 (3)Si1—Si2—Pr1xii121.26 (5)
Si2xi—Pr2—Si1xii140.11 (3)Si1—Si2—Pr2i66.96 (4)
Si2xi—Pr2—Si1i97.97 (3)Si1—Si2—Pr2xiii67.74 (4)
Si2xi—Pr2—Si1xi48.35 (3)Si1—Si2—Pr2135.86 (5)
Si2—Pr2—Si1xi125.48 (3)Si1—Si2—Pr3ii71.43 (4)
Si2—Pr2—Si2xi100.995 (18)Si1—Si2—Pr3138.49 (5)
Si2—Pr2—Si2i93.03 (4)Si1—Si2—Pr3xi65.16 (4)
Symmetry codes: (i) y+1, x+1, z+1/2; (ii) y+3/2, x+1/2, z+1/4; (iii) x+1/2, y+3/2, z+3/4; (iv) x+1, y+1, z+1/2; (v) y+2, x+1, z+1/2; (vi) x+1, y+2, z+1/2; (vii) y+3/2, x1/2, z+1/4; (viii) y, x, z+1; (ix) x1/2, y+3/2, z+3/4; (x) y, x, z; (xi) x+3/2, y1/2, z+1/4; (xii) y1/2, x+3/2, z1/4; (xiii) x+3/2, y+1/2, z+1/4; (xiv) y+1, x+2, z+1/2; (xv) x+1, y+1, z1/2; (xvi) x+1, y+2, z1/2; (xvii) y+1/2, x+3/2, z1/4.
Pentaneodymium tetrasiliside (B) top
Crystal data top
Nd5Si4Dx = 6.045 Mg m3
Mr = 833.56Mo Kα radiation, λ = 0.71073 Å
Tetragonal, P41212Cell parameters from 3985 reflections
Hall symbol: P 4abw 2nwθ = 3.8–30.4°
a = 7.8644 (2) ŵ = 28.27 mm1
c = 14.8085 (5) ÅT = 223 K
V = 915.89 (6) Å3Plate, metallic gray
Z = 40.12 × 0.09 × 0.07 mm
F(000) = 1424
Data collection top
XtaLAB AFC12 (RINC): Kappa dual offset/far
diffractometer
1238 independent reflections
Radiation source: micro-focus sealed X-ray tube1203 reflections with I > 2σ(I)
Mirror monochromatorRint = 0.032
Detector resolution: 5.8140 pixels mm-1θmax = 30.2°, θmin = 3.7°
ω scansh = 1110
Absorption correction: analytical
[CrysAlisPro (Rigaku OD, 2019) based on Clark & Reid (1995)]
k = 1010
Tmin = 0.561, Tmax = 0.702l = 2019
6054 measured reflections
Refinement top
Refinement on F2 w = 1/[σ2(Fo2) + 0.4858P]
where P = (Fo2 + 2Fc2)/3
Least-squares matrix: full(Δ/σ)max = 0.001
R[F2 > 2σ(F2)] = 0.015Δρmax = 1.10 e Å3
wR(F2) = 0.028Δρmin = 0.71 e Å3
S = 1.09Extinction correction: SHELXL (Sheldrick, 2015b), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
1238 reflectionsExtinction coefficient: 0.00090 (6)
43 parametersAbsolute structure: Flack x determined using 422 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons et al., 2013)
0 restraintsAbsolute structure parameter: 0.01 (3)
Primary atom site location: dual
Special details top

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Nd10.81184 (4)0.81184 (4)0.5000000.00637 (9)
Nd20.51490 (3)0.36933 (4)0.12498 (2)0.00518 (7)
Nd30.51034 (4)0.87021 (4)0.04676 (2)0.00649 (7)
Si10.9274 (2)0.7098 (2)0.30921 (10)0.0060 (3)
Si20.7003 (2)0.6636 (2)0.19543 (10)0.0078 (3)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Nd10.00630 (11)0.00630 (11)0.00652 (17)0.00026 (13)0.00064 (11)0.00064 (11)
Nd20.00538 (14)0.00534 (14)0.00483 (12)0.00002 (12)0.00035 (11)0.00097 (10)
Nd30.00617 (15)0.00631 (14)0.00700 (13)0.00027 (9)0.00098 (11)0.00152 (11)
Si10.0060 (7)0.0066 (7)0.0054 (6)0.0007 (5)0.0001 (5)0.0001 (6)
Si20.0069 (7)0.0073 (7)0.0093 (6)0.0016 (5)0.0015 (6)0.0017 (6)
Geometric parameters (Å, º) top
Nd1—Nd2i3.4725 (5)Nd2—Nd3vii3.9061 (4)
Nd1—Nd2ii3.5021 (5)Nd2—Si1x3.0366 (16)
Nd1—Nd2iii3.5021 (5)Nd2—Si1i3.0848 (17)
Nd1—Nd2iv3.4725 (5)Nd2—Si1xii3.0436 (17)
Nd1—Nd3v3.6265 (3)Nd2—Si22.9272 (17)
Nd1—Nd3vi3.6265 (3)Nd2—Si2x2.9533 (17)
Nd1—Si1vii3.1528 (16)Nd2—Si2i3.0565 (15)
Nd1—Si1viii3.0744 (15)Nd3—Nd3xii3.9752 (2)
Nd1—Si13.0744 (15)Nd3—Si1xiii3.1359 (15)
Nd1—Si1ix3.1528 (16)Nd3—Si1xii3.3315 (14)
Nd1—Si2ii3.1661 (16)Nd3—Si1xiv3.1748 (15)
Nd1—Si2iii3.1661 (16)Nd3—Si2xiii3.2425 (15)
Nd2—Nd2i3.9202 (7)Nd3—Si2xii3.1619 (16)
Nd2—Nd3x3.9094 (4)Nd3—Si23.1177 (14)
Nd2—Nd3xi3.9378 (4)Si1—Si22.482 (2)
Nd2i—Nd1—Nd2iv71.144 (14)Si2x—Nd2—Si2i123.86 (5)
Nd2iii—Nd1—Nd2ii68.070 (13)Nd1xvi—Nd3—Nd1xii97.355 (7)
Nd2iv—Nd1—Nd2ii177.032 (7)Nd1xvi—Nd3—Nd2xi99.740 (9)
Nd2i—Nd1—Nd2iii177.032 (7)Nd1xii—Nd3—Nd2xiii99.322 (9)
Nd2i—Nd1—Nd2ii110.453 (5)Nd1xvi—Nd3—Nd2xvii102.777 (9)
Nd2iv—Nd1—Nd2iii110.453 (5)Nd1xii—Nd3—Nd2xi97.621 (8)
Nd2iv—Nd1—Nd3v70.374 (8)Nd1xii—Nd3—Nd2xvii158.298 (11)
Nd2iii—Nd1—Nd3vi106.665 (10)Nd1xvi—Nd3—Nd2xiii136.478 (12)
Nd2i—Nd1—Nd3v108.985 (11)Nd1xvi—Nd3—Nd3xii57.694 (6)
Nd2ii—Nd1—Nd3v106.665 (10)Nd1xii—Nd3—Nd3xii137.385 (10)
Nd2ii—Nd1—Nd3vi73.978 (8)Nd2xvii—Nd3—Nd2xiii60.212 (10)
Nd2i—Nd1—Nd3vi70.374 (8)Nd2xiii—Nd3—Nd2xi117.333 (8)
Nd2iv—Nd1—Nd3vi108.985 (11)Nd2xvii—Nd3—Nd2xi86.968 (8)
Nd2iii—Nd1—Nd3v73.978 (8)Nd2xi—Nd3—Nd3xii59.212 (7)
Nd3vi—Nd1—Nd3v179.256 (17)Nd2xiii—Nd3—Nd3xii122.770 (9)
Si1—Nd1—Nd2iii122.55 (4)Nd2xvii—Nd3—Nd3xii62.562 (7)
Si1viii—Nd1—Nd2i126.97 (4)Si1xii—Nd3—Nd1xvi89.95 (3)
Si1—Nd1—Nd2ii54.67 (3)Si1xiv—Nd3—Nd1xii54.16 (3)
Si1ix—Nd1—Nd2iii128.53 (3)Si1xiii—Nd3—Nd1xvi55.00 (3)
Si1ix—Nd1—Nd2iv54.30 (3)Si1xii—Nd3—Nd1xii51.72 (3)
Si1—Nd1—Nd2i55.82 (3)Si1xiii—Nd3—Nd1xii143.78 (3)
Si1vii—Nd1—Nd2iv54.44 (3)Si1xiv—Nd3—Nd1xvi53.25 (3)
Si1viii—Nd1—Nd2iii54.67 (3)Si1xiii—Nd3—Nd2xvii50.52 (3)
Si1ix—Nd1—Nd2i54.44 (3)Si1xiv—Nd3—Nd2xvii135.69 (3)
Si1vii—Nd1—Nd2iii124.35 (3)Si1xii—Nd3—Nd2xiii131.30 (3)
Si1vii—Nd1—Nd2i54.30 (3)Si1xiv—Nd3—Nd2xi129.50 (3)
Si1—Nd1—Nd2iv126.97 (4)Si1xii—Nd3—Nd2xvii135.35 (3)
Si1viii—Nd1—Nd2ii122.55 (4)Si1xiii—Nd3—Nd2xiii90.04 (3)
Si1viii—Nd1—Nd2iv55.82 (3)Si1xii—Nd3—Nd2xi48.50 (3)
Si1ix—Nd1—Nd2ii124.35 (3)Si1xiii—Nd3—Nd2xi108.97 (3)
Si1vii—Nd1—Nd2ii128.53 (3)Si1xiv—Nd3—Nd2xiii108.81 (3)
Si1—Nd1—Nd3vi55.83 (3)Si1xiii—Nd3—Nd3xii51.39 (3)
Si1viii—Nd1—Nd3v55.83 (3)Si1xii—Nd3—Nd3xii91.19 (3)
Si1vii—Nd1—Nd3v124.78 (3)Si1xiv—Nd3—Nd3xii110.85 (3)
Si1viii—Nd1—Nd3vi124.19 (3)Si1xiv—Nd3—Si1xii85.88 (2)
Si1ix—Nd1—Nd3v54.57 (3)Si1xiii—Nd3—Si1xii137.46 (2)
Si1ix—Nd1—Nd3vi124.78 (3)Si1xiii—Nd3—Si1xiv89.678 (15)
Si1vii—Nd1—Nd3vi54.57 (3)Si1xiv—Nd3—Si2xiii90.11 (4)
Si1—Nd1—Nd3v124.19 (3)Si1xiii—Nd3—Si2xiii45.76 (4)
Si1—Nd1—Si1vii91.21 (4)Si1xiii—Nd3—Si2xii92.67 (4)
Si1viii—Nd1—Si1ix91.21 (4)Si2xii—Nd3—Nd1xii87.36 (3)
Si1—Nd1—Si1ix90.79 (3)Si2—Nd3—Nd1xii54.76 (3)
Si1viii—Nd1—Si1vii90.79 (3)Si2—Nd3—Nd1xvi146.00 (3)
Si1—Nd1—Si1viii177.21 (7)Si2xiii—Nd3—Nd1xii123.04 (3)
Si1ix—Nd1—Si1vii88.51 (6)Si2xiii—Nd3—Nd1xvi90.38 (3)
Si1vii—Nd1—Si2ii178.58 (4)Si2xii—Nd3—Nd1xvi55.09 (3)
Si1ix—Nd1—Si2ii92.27 (4)Si2xiii—Nd3—Nd2xiii47.19 (3)
Si1vii—Nd1—Si2iii92.27 (4)Si2xiii—Nd3—Nd2xvii49.57 (3)
Si1—Nd1—Si2ii89.96 (4)Si2xiii—Nd3—Nd2xi136.52 (3)
Si1ix—Nd1—Si2iii178.58 (4)Si2xii—Nd3—Nd2xvii110.79 (3)
Si1—Nd1—Si2iii88.01 (4)Si2—Nd3—Nd2xvii103.54 (3)
Si1viii—Nd1—Si2iii89.96 (4)Si2—Nd3—Nd2xiii48.09 (3)
Si1viii—Nd1—Si2ii88.01 (4)Si2xii—Nd3—Nd2xiii164.61 (3)
Si2iii—Nd1—Nd2ii54.28 (3)Si2—Nd3—Nd2xi102.77 (3)
Si2iii—Nd1—Nd2iv127.09 (3)Si2xii—Nd3—Nd2xi47.63 (3)
Si2ii—Nd1—Nd2ii51.78 (3)Si2xiii—Nd3—Nd3xii93.42 (3)
Si2iii—Nd1—Nd2i125.25 (3)Si2—Nd3—Nd3xii156.02 (3)
Si2ii—Nd1—Nd2iv125.25 (3)Si2xii—Nd3—Nd3xii50.23 (3)
Si2ii—Nd1—Nd2iii54.28 (3)Si2xii—Nd3—Si1xiv86.36 (4)
Si2iii—Nd1—Nd2iii51.78 (3)Si2—Nd3—Si1xii86.26 (4)
Si2ii—Nd1—Nd2i127.09 (3)Si2xiii—Nd3—Si1xii174.74 (4)
Si2iii—Nd1—Nd3vi54.98 (3)Si2xii—Nd3—Si1xii44.85 (4)
Si2ii—Nd1—Nd3vi125.68 (3)Si2—Nd3—Si1xiv92.77 (4)
Si2ii—Nd1—Nd3v54.98 (3)Si2—Nd3—Si1xiii136.26 (4)
Si2iii—Nd1—Nd3v125.68 (3)Si2—Nd3—Si2xiii90.54 (2)
Si2iii—Nd1—Si2ii86.97 (6)Si2xii—Nd3—Si2xiii138.34 (2)
Nd1xv—Nd2—Nd1xii103.774 (8)Si2—Nd3—Si2xii131.07 (3)
Nd1xii—Nd2—Nd2i55.965 (6)Nd1—Si1—Nd1xvii123.58 (5)
Nd1xv—Nd2—Nd2i140.405 (13)Nd1—Si1—Nd2i68.64 (3)
Nd1xv—Nd2—Nd3x149.935 (9)Nd1—Si1—Nd3ii70.00 (3)
Nd1xv—Nd2—Nd3xi107.244 (10)Nd1xvii—Si1—Nd3ii134.15 (5)
Nd1xii—Nd2—Nd3vii106.182 (10)Nd1xvii—Si1—Nd3vi71.13 (3)
Nd1xii—Nd2—Nd3x106.111 (9)Nd1—Si1—Nd3vi70.93 (3)
Nd1xii—Nd2—Nd3xi117.604 (9)Nd1—Si1—Nd3x136.75 (6)
Nd1xv—Nd2—Nd3vii102.810 (9)Nd2xiii—Si1—Nd1xvii68.23 (3)
Nd2i—Nd2—Nd3xi112.321 (11)Nd2ii—Si1—Nd169.84 (3)
Nd3x—Nd2—Nd2i59.853 (7)Nd2xiii—Si1—Nd1139.62 (5)
Nd3vii—Nd2—Nd2i59.937 (8)Nd2ii—Si1—Nd1xvii68.14 (4)
Nd3vii—Nd2—Nd3xi117.388 (8)Nd2i—Si1—Nd1xvii141.48 (5)
Nd3vii—Nd2—Nd3x65.627 (10)Nd2xiii—Si1—Nd2i129.31 (5)
Nd3x—Nd2—Nd3xi60.872 (7)Nd2ii—Si1—Nd2i138.41 (5)
Si1x—Nd2—Nd1xv57.47 (3)Nd2xiii—Si1—Nd2ii83.28 (4)
Si1i—Nd2—Nd1xii96.51 (3)Nd2xiii—Si1—Nd3x83.05 (4)
Si1xii—Nd2—Nd1xii55.49 (3)Nd2xiii—Si1—Nd3ii76.24 (3)
Si1xii—Nd2—Nd1xv57.42 (3)Nd2ii—Si1—Nd3x138.55 (5)
Si1i—Nd2—Nd1xv55.54 (3)Nd2ii—Si1—Nd3vi87.22 (4)
Si1x—Nd2—Nd1xii147.02 (3)Nd2ii—Si1—Nd3ii80.06 (4)
Si1xii—Nd2—Nd2i111.31 (3)Nd2i—Si1—Nd3x77.79 (4)
Si1x—Nd2—Nd2i155.46 (3)Nd2i—Si1—Nd3ii83.83 (4)
Si1i—Nd2—Nd2i90.59 (3)Nd2i—Si1—Nd3vi81.65 (4)
Si1x—Nd2—Nd3x97.14 (3)Nd2xiii—Si1—Nd3vi138.92 (5)
Si1x—Nd2—Nd3xi55.26 (3)Nd3x—Si1—Nd1xvii70.43 (3)
Si1i—Nd2—Nd3xi145.44 (3)Nd3x—Si1—Nd3vi78.09 (3)
Si1i—Nd2—Nd3x117.05 (3)Nd3x—Si1—Nd3ii133.33 (5)
Si1x—Nd2—Nd3vii104.58 (3)Nd3vi—Si1—Nd3ii140.92 (5)
Si1xii—Nd2—Nd3xi101.82 (3)Si2—Si1—Nd1116.71 (6)
Si1xii—Nd2—Nd3vii140.39 (3)Si2—Si1—Nd1xvii119.56 (6)
Si1i—Nd2—Nd3vii51.69 (3)Si2—Si1—Nd2xiii63.78 (5)
Si1xii—Nd2—Nd3x147.88 (3)Si2—Si1—Nd2ii135.29 (6)
Si1xii—Nd2—Si1i92.69 (2)Si2—Si1—Nd2i65.57 (5)
Si1x—Nd2—Si1i93.26 (4)Si2—Si1—Nd3vi137.48 (7)
Si1x—Nd2—Si1xii92.72 (5)Si2—Si1—Nd3ii63.95 (4)
Si1x—Nd2—Si2i140.91 (4)Si2—Si1—Nd3x69.39 (5)
Si1xii—Nd2—Si2i90.60 (4)Nd1xii—Si2—Nd3x135.36 (6)
Si2i—Nd2—Nd1xv92.89 (3)Nd2—Si2—Nd1xii70.04 (4)
Si2—Nd2—Nd1xii58.18 (3)Nd2xiii—Si2—Nd1xii142.04 (5)
Si2x—Nd2—Nd1xii157.63 (3)Nd2i—Si2—Nd1xii68.47 (3)
Si2i—Nd2—Nd1xii57.24 (3)Nd2—Si2—Nd2xiii133.24 (5)
Si2—Nd2—Nd1xv151.99 (3)Nd2—Si2—Nd2i81.83 (4)
Si2x—Nd2—Nd1xv98.52 (3)Nd2xiii—Si2—Nd2i134.00 (5)
Si2x—Nd2—Nd2i106.53 (3)Nd2xiii—Si2—Nd3ii80.09 (4)
Si2—Nd2—Nd2i50.51 (3)Nd2xiii—Si2—Nd3x82.54 (4)
Si2i—Nd2—Nd2i47.66 (3)Nd2—Si2—Nd3ii139.78 (6)
Si2i—Nd2—Nd3x100.42 (3)Nd2i—Si2—Nd3ii87.23 (4)
Si2x—Nd2—Nd3xi52.28 (3)Nd2—Si2—Nd3x78.46 (4)
Si2x—Nd2—Nd3vii70.03 (3)Nd2i—Si2—Nd3x76.59 (3)
Si2x—Nd2—Nd3x51.78 (3)Nd2xiii—Si2—Nd380.12 (4)
Si2i—Nd2—Nd3vii53.85 (3)Nd2—Si2—Nd385.51 (4)
Si2—Nd2—Nd3vii102.94 (3)Nd2i—Si2—Nd3140.17 (6)
Si2i—Nd2—Nd3xi159.76 (3)Nd3—Si2—Nd1xii71.70 (3)
Si2—Nd2—Nd3xi69.76 (3)Nd3ii—Si2—Nd1xii69.93 (3)
Si2—Nd2—Nd3x54.35 (3)Nd3—Si2—Nd3x137.09 (5)
Si2—Nd2—Si1xii95.25 (4)Nd3—Si2—Nd3ii78.55 (4)
Si2—Nd2—Si1i140.41 (4)Nd3ii—Si2—Nd3x136.04 (5)
Si2i—Nd2—Si1i47.67 (4)Si1—Si2—Nd1xii120.80 (6)
Si2x—Nd2—Si1xii140.61 (4)Si1—Si2—Nd2i66.76 (5)
Si2x—Nd2—Si1i97.55 (4)Si1—Si2—Nd2xiii67.28 (5)
Si2x—Nd2—Si1x48.93 (4)Si1—Si2—Nd2135.73 (6)
Si2—Nd2—Si1x124.91 (4)Si1—Si2—Nd3ii71.20 (5)
Si2—Nd2—Si2x100.44 (2)Si1—Si2—Nd3138.40 (7)
Si2—Nd2—Si2i93.45 (5)Si1—Si2—Nd3x64.85 (5)
Symmetry codes: (i) y+1, x+1, z+1/2; (ii) y+3/2, x+1/2, z+1/4; (iii) x+1/2, y+3/2, z+3/4; (iv) x+1, y+1, z+1/2; (v) x+1, y+2, z+1/2; (vi) y+2, x+1, z+1/2; (vii) y+3/2, x1/2, z+1/4; (viii) y, x, z+1; (ix) x1/2, y+3/2, z+3/4; (x) x+3/2, y1/2, z+1/4; (xi) y, x, z; (xii) y1/2, x+3/2, z1/4; (xiii) x+3/2, y+1/2, z+1/4; (xiv) y+1, x+2, z+1/2; (xv) x+1, y+1, z1/2; (xvi) x+1, y+2, z1/2; (xvii) y+1/2, x+3/2, z1/4.
Selected bond lengths (Å) for Pr5Si4 top
Pr1—Pr2i3.4914 (4)Pr1—Si1ix3.1756 (13)
Pr1—Pr2ii3.5319 (4)Pr1—Si2ii3.1780 (13)
Pr1—Pr2iii3.5319 (4)Pr1—Si2iii3.1780 (13)
Pr1—Pr2iv3.4914 (4)Pr2—Pr2i3.9561 (6)
Pr1—Pr3v3.6423 (3)Pr2—Pr3vii3.9414 (4)
Pr1—Pr3vi3.6423 (3)Pr2—Pr3x3.9717 (3)
Pr1—Si1vii3.1756 (13)Pr2—Pr3xi3.9156 (3)
Pr1—Si1viii3.0985 (13)Pr3—Pr3ii4.0074 (2)
Pr1—Si13.0985 (13)Si1—Si22.4738 (16)
Symmetry codes: (i) -y+1, -x+1, -z+1/2; (ii) -y+3/2, x+1/2, z+1/4; (iii) x+1/2, -y+3/2, -z+3/4; (iv) -x+1, -y+1, z+1/2; (v) -y+2, -x+1, -z+1/2; (vi) -x+1, -y+2, z+1/2; (vii) -y+3/2, x-1/2, z+1/4; (viii) y, x, -z+1; (ix) x-1/2, -y+3/2, -z+3/4.
Selected bond lengths (Å) for Nd5Si4 top
Nd1—Nd2i3.4725 (5)Nd1—Si1ix3.1528 (16)
Nd1—Nd2ii3.5021 (5)Nd1—Si2ii3.1661 (16)
Nd1—Nd2iii3.5021 (5)Nd1—Si2iii3.1661 (16)
Nd1—Nd2iv3.4725 (5)Nd2—Nd2i3.9202 (7)
Nd1—Nd3v3.6265 (3)Nd2—Nd3x3.9094 (4)
Nd1—Nd3vi3.6265 (3)Nd2—Nd3xi3.9378 (4)
Nd1—Si1vii3.1528 (16)Nd2—Nd3vii3.9061 (4)
Nd1—Si1viii3.0744 (15)Nd3—Nd3xii3.9752 (2)
Nd1—Si13.0744 (15)Si1—Si22.482 (2)
Symmetry codes: (i) -y+1, -x+1, -z+1/2; (ii) -y+3/2, x+1/2, z+1/4; (iii) x+1/2, -y+3/2, -z+3/4; (iv) -x+1, -y+1, z+1/2; (v) -y+2, -x+1, -z+1/2; (vi) -x+1, -y+2, z+1/2; (vii) -y+3/2, x-1/2, z+1/4; (viii) y, x, -z+1; (ix) x-1/2, -y+3/2, -z+3/4.
 

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