---
title: "Na2SiIr predicted structure from PXRD"
description: "Predicted CIF from PXRD generated with deCIFer"
url: "https://ouro.foundation/files/mmoderwell/na2siir-predicted-structure-from-pxrd"
id: "60a31567-8f80-43dd-89d0-43cec8e29846"
type: "file"
---

# Na2SiIr predicted structure from PXRD

File by @mmoderwell in #materials-science (all) · .cif · 3.1 KB · Na2SiIr

- Asset id: `60a31567-8f80-43dd-89d0-43cec8e29846`
- Page: https://ouro.foundation/files/mmoderwell/na2siir-predicted-structure-from-pxrd

Predicted CIF from PXRD generated with deCIFer

## Structure

- Formula: Na2SiIr
- Space group: F-43m (#216)
- Lattice: a 6.6772, b 6.6772, c 6.6772 Å; α 90, β 90, γ 90°
- Atoms in the cell: 16
- Volume: 297.703 ų
- Density: 5.941 g/cm³

## Contents

```cif
data_Na8Si4Ir4
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
Na 0.9300 1.8000 1.1600
Si 1.9000 1.1000 0.5400
Ir 2.2000 1.3500 0.7650
_symmetry_space_group_name_H-M F-43m
_cell_length_a 6.6772
_cell_length_b 6.6772
_cell_length_c 6.6772
_cell_angle_alpha 90.0000
_cell_angle_beta 90.0000
_cell_angle_gamma 90.0000
_symmetry_Int_Tables_number 216
_chemical_formula_structural Na2SiIr
_chemical_formula_sum 'Na8 Si4 Ir4'
_cell_volume 297.6987
_cell_formula_units_Z 4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  '-x, z+1/2, -y+1/2'
  2  'z, -x+1/2, -y+1/2'
  3  '-x, -z+1/2, y+1/2'
  4  '-z, x+1/2, -y+1/2'
  5  'x, z+1/2, y+1/2'
  6  'y, z+1/2, x+1/2'
  7  'y, -z+1/2, -x+1/2'
  8  '-z, -x, y'
  9  '-x, z, -y'
  10  'z, -x, -y'
  11  '-y, x, -z'
  12  'x, -y, -z'
  13  'y, -x, -z'
  14  '-x, -y, z'
  15  'x, y, z'
  16  '-y, -x, z'
  17  '-x, y, -z'
  18  '-x, y+1/2, -z+1/2'
  19  'y, x+1/2, z+1/2'
  20  'z, x+1/2, y+1/2'
  21  '-y, x+1/2, -z+1/2'
  22  'x, -y+1/2, -z+1/2'
  23  '-y, -x+1/2, z+1/2'
  24  '-y+1/2, -x, z+1/2'
  25  '-x+1/2, y, -z+1/2'
  26  'y+1/2, x, z+1/2'
  27  'z+1/2, x, y+1/2'
  28  'x+1/2, -z, -y+1/2'
  29  '-z+1/2, -x, y+1/2'
  30  '-x+1/2, z, -y+1/2'
  31  'z+1/2, -x, -y+1/2'
  32  '-x+1/2, -z, y+1/2'
  33  '-z+1/2, x, -y+1/2'
  34  'x+1/2, z, y+1/2'
  35  'y+1/2, z, x+1/2'
  36  'y+1/2, -z, -x+1/2'
  37  '-z+1/2, -y, x+1/2'
  38  '-y+1/2, z, -x+1/2'
  39  'z+1/2, y, x+1/2'
  40  '-y+1/2, -z, x+1/2'
  41  '-z+1/2, y, -x+1/2'
  42  'z+1/2, -y, -x+1/2'
  43  'y+1/2, -x+1/2, -z'
  44  '-x+1/2, -y+1/2, z'
  45  '-y+1/2, x+1/2, -z'
  46  'x+1/2, -y+1/2, -z'
  47  '-x+1/2, -y, z+1/2'
  48  '-y+1/2, x, -z+1/2'
  49  'x+1/2, -y, -z+1/2'
  50  'z, -y+1/2, -x+1/2'
  51  'x+1/2, y, z+1/2'
  52  'y+1/2, -x, -z+1/2'
  53  '-z, -y+1/2, x+1/2'
  54  '-y, z+1/2, -x+1/2'
  55  'z, y+1/2, x+1/2'
  56  '-y, -z+1/2, x+1/2'
  57  'x+1/2, y+1/2, z'
  58  '-y+1/2, -x+1/2, z'
  59  '-x+1/2, y+1/2, -z'
  60  'y+1/2, x+1/2, z'
  61  'z+1/2, x+1/2, y'
  62  'x+1/2, -z+1/2, -y'
  63  '-z+1/2, -x+1/2, y'
  64  '-x+1/2, z+1/2, -y'
  65  'z+1/2, -x+1/2, -y'
  66  '-x+1/2, -z+1/2, y'
  67  '-z, y+1/2, -x+1/2'
  68  'y, x, z'
  69  'z, x, y'
  70  'x, -z, -y'
  71  '-x, -z, y'
  72  '-z, x, -y'
  73  'x, z, y'
  74  'y, z, x'
  75  'y, -z, -x'
  76  '-z, -y, x'
  77  '-z+1/2, x+1/2, -y'
  78  'x+1/2, z+1/2, y'
  79  'y+1/2, z+1/2, x'
  80  '-y, z, -x'
  81  'x, -z+1/2, -y+1/2'
  82  '-z, -x+1/2, y+1/2'
  83  'z, y, x'
  84  '-y, -z, x'
  85  '-z, y, -x'
  86  'z, -y, -x'
  87  'x, y+1/2, z+1/2'
  88  'y, -x+1/2, -z+1/2'
  89  '-x, -y+1/2, z+1/2'
  90  'y+1/2, -z+1/2, -x'
  91  '-z+1/2, -y+1/2, x'
  92  '-y+1/2, z+1/2, -x'
  93  'z+1/2, y+1/2, x'
  94  '-y+1/2, -z+1/2, x'
  95  '-z+1/2, y+1/2, -x'
  96  'z+1/2, -y+1/2, -x'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 4 0.0000 0.0000 0.0000 1.0000
Na Na1 4 0.2500 0.2500 0.2500 1.0000
Si Si2 4 0.0000 0.0000 0.5000 1.0000
Ir Ir3 4 0.2500 0.2500 0.7500 1.0000
```

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- Find routes that take it: `get_compatible_routes(asset_id="60a31567-8f80-43dd-89d0-43cec8e29846")`, then pass it as `input_assets={"file": "60a31567-8f80-43dd-89d0-43cec8e29846"}`.
- From Python: `ouro.files.retrieve("60a31567-8f80-43dd-89d0-43cec8e29846")`