B-IncStrDB

Crystal Structure and Photoluminescence Properties of an Incommensurate Phase in EuO- and P₂O₅-Doped Ca₂SiO₄

Authors:

Palatinus, Lukas; Michiue, Yuichi; Funahashi, Shiro; Hirosaki, Naoto; Banno, Hiroki; Urushihara, Daisuke; Asaka, Toru; Fukuda, Koichiro

Journal:

Inorganic Chemistry 58 6155-6160 (2019)

DOI:

https://dx.doi.org/10.1021/acs.inorgchem.9b00408

B-IncStrDB ID: 3WGAk20qywa Entry date: 2021-12-21 Last revision: 2021-12-21

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I

Chemical data

Structural Formula Sum: Ca1.88 Eu0.01 O4 P0.22 Si0.78 [ Help ]

Formula weight: 169.6 Da [ Help ]

Crystallographic data and experimental details

Crystal system: orthorhombic [ Help ]

Superspace group name: Pnma(0β0)00s [ Help ]

Symmetry operations of the superspace group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x1,x2,x3,x4
2	-x1+1/2,-x2,x3+1/2,-x4+1/2
3	-x1,x2+1/2,-x3,x4+1/2
4	x1+1/2,-x2+1/2,-x3+1/2,-x4
5	-x1,-x2,-x3,-x4
6	x1+1/2,x2,-x3+1/2,x4+1/2
7	x1,-x2+1/2,x3,-x4+1/2
8	-x1+1/2,x2+1/2,x3+1/2,x4

a: 6.8355(2) Å [ Help ]

b: 5.4227(2) Å [ Help ]

c: 9.3840(3) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 347.84(2) Å³ [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: (Show/hide table) [ Help ]

Wave vector id	q_x	q_y	q_z
1	0.000000	0.274040	0.000000

Z: 4 [ Help ]

Cell measurement temperature: 293 K [ Help ]

μ: 3.497 mm^-1 [ Help ]

Refinement details

Total nb. of reflections: 5007 [ Help ]

Nb. of observed reflections: 3317 [ Help ]

Intense reflections threshold: I>2σ(I) [ Help ]

Refinement based on: Fsqd [ Help ]

R(obs): 0.0710 [ Help ]

wR(obs): 0.1345 [ Help ]

R(all): 0.1172 [ Help ]

wR(all): 0.1410 [ Help ]

S(all): 2.32 [ Help ]

S(obs): 2.74 [ Help ]

Nb. of reflections: 5007 [ Help ]

Nb. of parameters: 204 [ Help ]

Number of restraints: 0 [ Help ]

Number of constraints: 63 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ²(I)+0.0004I²) [ Help ]

Δ/σ(max): 0.0140 [ Help ]

Δ/σ(mean): 0.0027 [ Help ]

Δρ(max): 3.25 e_Å^-3 [ Help ]

Δρ(min): -3.75 e_Å^-3 [ Help ]

Extinction method: none [ Help ]

Structural Information

Average Structure: (Show/hide table) [ Help ]

Atom site label	Atom symbol	x	y	z	ADP type	Uiso/equiv	Symmetry multiplicity	Occupancy	Coords from (d)iffraction or (c)alculated	Coords restraints or constraints	Disordered cluster	Disordered group
Ca1	Ca	0.16865(10)	0.25	0.42450(8)	Uani	0.0202(2)	4	0.88	d	.	.	.
Eu1	Eu	0.16865(10)	0.25	0.42450(8)	Uani	0.0202(2)	4	0.01	d	.	.	.
Ca2	Ca	0.49396(8)	0.25	0.70860(7)	Uani	0.01354(15)	4	1	d	.	.	.
Si1	Si	0.22734(10)	0.25	0.07976(7)	Uani	0.01051(19)	4	0.78	d	.	.	.
P1	P	0.22734(10)	0.25	0.07976(7)	Uani	0.01051(19)	4	0.22	d	.	.	.
O1	O	0.3037(3)	0.25	0.92508(19)	Uani	0.0195(7)	4	1	d	.	.	.
O2	O	0.3060(3)	0.0147(3)	0.15304(17)	Uani	0.0306(5)	8	1	d	.	.	.
O3	O	0.0087(3)	0.25	0.0770(3)	Uani	0.0378(10)	4	1	d	.	.	.

ADP components: (Show/hide table) [ Help ]

Atom site label	Atom site symbol	U11	U22	U33	U12	U13	U23
Ca1	Ca	0.0195(3)	0.0178(4)	0.0234(4)	0	-0.0049(3)	0
Eu1	Eu	0.0195(3)	0.0178(4)	0.0234(4)	0	-0.0049(3)	0
Ca2	Ca	0.0126(2)	0.0148(3)	0.0133(3)	0	0.0019(2)	0
Si1	Si	0.0139(3)	0.0072(3)	0.0104(4)	0	0.0029(3)	0
P1	P	0.0139(3)	0.0072(3)	0.0104(4)	0	0.0029(3)	0
O1	O	0.0268(11)	0.0145(12)	0.0172(11)	0	0.0050(9)	0
O2	O	0.0483(12)	0.0144(6)	0.0290(9)	0.0052(7)	-0.0103(9)	0.0046(6)
O3	O	0.0250(13)	0.0320(14)	0.056(2)	0	0.0157(15)	0

Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): (Show/hide table) [ Help ]

Wave vector code	q_1
1	1
2	2
3	3

Table: (Show/hide table) [ Help ]

_jana_atom_site_occ_Fourier_absolute_site_label	_jana_atom_site_occ_Fourier_absolute
Ca1	1
Eu1	1

Definition of the occupation Fourier series: (Show/hide table) [ Help ]

Modulation code	Atom site label	Wave vector code
Ca1o1	Ca1	1
Ca1o2	Ca1	2
Ca1o3	Ca1	3
Eu1o1	Eu1	1
Eu1o2	Eu1	2
Eu1o3	Eu1	3

Occupation Fourier coefficients: (Show/hide table) [ Help ]

Modulation code	Cosine coefficient	Sine coefficient
Ca1o1	0	0.227(3)
Ca1o2	0.140(3)	0
Ca1o3	0	-0.029(3)
Eu1o1	0	0.227(3)
Eu1o2	0.140(3)	0
Eu1o3	0	-0.029(3)

Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]

Modulation code	Atom site label	Displacement axis	Wave vector code
Ca1x1	Ca1	x	1
Ca1y1	Ca1	y	1
Ca1z1	Ca1	z	1
Ca1x2	Ca1	x	2
Ca1y2	Ca1	y	2
Ca1z2	Ca1	z	2
Ca1x3	Ca1	x	3
Ca1y3	Ca1	y	3
Ca1z3	Ca1	z	3
Eu1x1	Eu1	x	1
Eu1y1	Eu1	y	1
Eu1z1	Eu1	z	1
Eu1x2	Eu1	x	2
Eu1y2	Eu1	y	2
Eu1z2	Eu1	z	2
Eu1x3	Eu1	x	3
Eu1y3	Eu1	y	3
Eu1z3	Eu1	z	3
Ca2x1	Ca2	x	1
Ca2y1	Ca2	y	1
Ca2z1	Ca2	z	1
Ca2x2	Ca2	x	2
Ca2y2	Ca2	y	2
Ca2z2	Ca2	z	2
Ca2x3	Ca2	x	3
Ca2y3	Ca2	y	3
Ca2z3	Ca2	z	3
Si1x1	Si1	x	1
Si1y1	Si1	y	1
Si1z1	Si1	z	1
Si1x2	Si1	x	2
Si1y2	Si1	y	2
Si1z2	Si1	z	2
Si1x3	Si1	x	3
Si1y3	Si1	y	3
Si1z3	Si1	z	3
P1x1	P1	x	1
P1y1	P1	y	1
P1z1	P1	z	1
P1x2	P1	x	2
P1y2	P1	y	2
P1z2	P1	z	2
P1x3	P1	x	3
P1y3	P1	y	3
P1z3	P1	z	3
O1x1	O1	x	1
O1y1	O1	y	1
O1z1	O1	z	1
O1x2	O1	x	2
O1y2	O1	y	2
O1z2	O1	z	2
O1x3	O1	x	3
O1y3	O1	y	3
O1z3	O1	z	3
O2x1	O2	x	1
O2y1	O2	y	1
O2z1	O2	z	1
O2x2	O2	x	2
O2y2	O2	y	2
O2z2	O2	z	2
O2x3	O2	x	3
O2y3	O2	y	3
O2z3	O2	z	3
O3x1	O3	x	1
O3y1	O3	y	1
O3z1	O3	z	1
O3x2	O3	x	2
O3y2	O3	y	2
O3z2	O3	z	2
O3x3	O3	x	3
O3y3	O3	y	3
O3z3	O3	z	3

Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]

Modulation code	Cosine coefficient	Sine coefficient
Ca1x1	0	-0.01518(16)
Ca1y1	0.03350(16)	0
Ca1z1	0	0.04104(12)
Ca1x2	0.00441(16)	0
Ca1y2	0	0.01551(19)
Ca1z2	0.00245(13)	0
Ca1x3	0	0.00862(18)
Ca1y3	0.0007(2)	0
Ca1z3	0	-0.00269(14)
Eu1x1	0	-0.01518(16)
Eu1y1	0.03350(16)	0
Eu1z1	0	0.04104(12)
Eu1x2	0.00441(16)	0
Eu1y2	0	0.01551(19)
Eu1z2	0.00245(13)	0
Eu1x3	0	0.00862(18)
Eu1y3	0.0007(2)	0
Eu1z3	0	-0.00269(14)
Ca2x1	0	0.00783(11)
Ca2y1	0.04424(14)	0
Ca2z1	0	0.03738(8)
Ca2x2	0.01199(12)	0
Ca2y2	0	0.00939(16)
Ca2z2	0.00361(9)	0
Ca2x3	0	0.00052(16)
Ca2y3	0.0013(2)	0
Ca2z3	0	-0.00143(10)
Si1x1	0	0.02682(15)
Si1y1	0.01265(17)	0
Si1z1	0	0.03771(12)
Si1x2	-0.00060(16)	0
Si1y2	0	-0.00355(19)
Si1z2	-0.00273(11)	0
Si1x3	0	-0.0083(2)
Si1y3	-0.0037(3)	0
Si1z3	0	-0.00280(16)
P1x1	0	0.02682(15)
P1y1	0.01265(17)	0
P1z1	0	0.03771(12)
P1x2	-0.00060(16)	0
P1y2	0	-0.00355(19)
P1z2	-0.00273(11)	0
P1x3	0	-0.0083(2)
P1y3	-0.0037(3)	0
P1z3	0	-0.00280(16)
O1x1	0	-0.0183(4)
O1y1	0.1091(5)	0
O1z1	0	0.0259(3)
O1x2	0.0145(4)	0
O1y2	0	-0.0262(5)
O1z2	0.0039(3)	0
O1x3	0	0.0000(5)
O1y3	-0.0105(7)	0
O1z3	0	-0.0025(4)
O2x1	0.0602(3)	0.0258(4)
O2y1	-0.0049(3)	-0.0035(3)
O2z1	-0.0242(2)	0.0320(2)
O2x2	-0.0206(4)	-0.0077(4)
O2y2	0.0005(4)	-0.0142(3)
O2z2	0.0055(2)	-0.0047(2)
O2x3	-0.0023(5)	-0.0097(5)
O2y3	0.0008(5)	-0.0007(5)
O2z3	0.0001(3)	0.0004(3)
O3x1	0	0.0272(5)
O3y1	-0.0678(6)	0
O3z1	0	0.0879(4)
O3x2	-0.0038(5)	0
O3y2	0	0.0286(6)
O3z2	-0.0272(5)	0
O3x3	0	-0.0195(6)
O3y3	-0.0131(8)	0
O3z3	0	-0.0110(5)

Definition of the ADP Fourier series: (Show/hide table) [ Help ]

Modulation code	Atom site label	Tensor element	Wave vector code
Ca1U111	Ca1	U11	1
Ca1U221	Ca1	U22	1
Ca1U331	Ca1	U33	1
Ca1U121	Ca1	U12	1
Ca1U131	Ca1	U13	1
Ca1U231	Ca1	U23	1
Ca1U112	Ca1	U11	2
Ca1U222	Ca1	U22	2
Ca1U332	Ca1	U33	2
Ca1U122	Ca1	U12	2
Ca1U132	Ca1	U13	2
Ca1U232	Ca1	U23	2
Ca1U113	Ca1	U11	3
Ca1U223	Ca1	U22	3
Ca1U333	Ca1	U33	3
Ca1U123	Ca1	U12	3
Ca1U133	Ca1	U13	3
Ca1U233	Ca1	U23	3
Eu1U111	Eu1	U11	1
Eu1U221	Eu1	U22	1
Eu1U331	Eu1	U33	1
Eu1U121	Eu1	U12	1
Eu1U131	Eu1	U13	1
Eu1U231	Eu1	U23	1
Eu1U112	Eu1	U11	2
Eu1U222	Eu1	U22	2
Eu1U332	Eu1	U33	2
Eu1U122	Eu1	U12	2
Eu1U132	Eu1	U13	2
Eu1U232	Eu1	U23	2
Eu1U113	Eu1	U11	3
Eu1U223	Eu1	U22	3
Eu1U333	Eu1	U33	3
Eu1U123	Eu1	U12	3
Eu1U133	Eu1	U13	3
Eu1U233	Eu1	U23	3
Ca2U111	Ca2	U11	1
Ca2U221	Ca2	U22	1
Ca2U331	Ca2	U33	1
Ca2U121	Ca2	U12	1
Ca2U131	Ca2	U13	1
Ca2U231	Ca2	U23	1
Ca2U112	Ca2	U11	2
Ca2U222	Ca2	U22	2
Ca2U332	Ca2	U33	2
Ca2U122	Ca2	U12	2
Ca2U132	Ca2	U13	2
Ca2U232	Ca2	U23	2
Ca2U113	Ca2	U11	3
Ca2U223	Ca2	U22	3
Ca2U333	Ca2	U33	3
Ca2U123	Ca2	U12	3
Ca2U133	Ca2	U13	3
Ca2U233	Ca2	U23	3
Si1U111	Si1	U11	1
Si1U221	Si1	U22	1
Si1U331	Si1	U33	1
Si1U121	Si1	U12	1
Si1U131	Si1	U13	1
Si1U231	Si1	U23	1
Si1U112	Si1	U11	2
Si1U222	Si1	U22	2
Si1U332	Si1	U33	2
Si1U122	Si1	U12	2
Si1U132	Si1	U13	2
Si1U232	Si1	U23	2
P1U111	P1	U11	1
P1U221	P1	U22	1
P1U331	P1	U33	1
P1U121	P1	U12	1
P1U131	P1	U13	1
P1U231	P1	U23	1
P1U112	P1	U11	2
P1U222	P1	U22	2
P1U332	P1	U33	2
P1U122	P1	U12	2
P1U132	P1	U13	2
P1U232	P1	U23	2
O1U111	O1	U11	1
O1U221	O1	U22	1
O1U331	O1	U33	1
O1U121	O1	U12	1
O1U131	O1	U13	1
O1U231	O1	U23	1
O1U112	O1	U11	2
O1U222	O1	U22	2
O1U332	O1	U33	2
O1U122	O1	U12	2
O1U132	O1	U13	2
O1U232	O1	U23	2
O2U111	O2	U11	1
O2U221	O2	U22	1
O2U331	O2	U33	1
O2U121	O2	U12	1
O2U131	O2	U13	1
O2U231	O2	U23	1
O2U112	O2	U11	2
O2U222	O2	U22	2
O2U332	O2	U33	2
O2U122	O2	U12	2
O2U132	O2	U13	2
O2U232	O2	U23	2
O3U111	O3	U11	1
O3U221	O3	U22	1
O3U331	O3	U33	1
O3U121	O3	U12	1
O3U131	O3	U13	1
O3U231	O3	U23	1
O3U112	O3	U11	2
O3U222	O3	U22	2
O3U332	O3	U33	2
O3U122	O3	U12	2
O3U132	O3	U13	2
O3U232	O3	U23	2

ADP Fourier coefficients: (Show/hide table) [ Help ]

Modulation code	Cosine coefficient	Sine coefficient
Ca1U111	0	-0.0039(6)
Ca1U221	0	-0.0048(6)
Ca1U331	0	-0.0018(6)
Ca1U121	0.0028(3)	0
Ca1U131	0	0.0012(5)
Ca1U231	0.0005(4)	0
Ca1U112	0.0001(6)	0
Ca1U222	-0.0021(6)	0
Ca1U332	0.0037(7)	0
Ca1U122	0	-0.0001(4)
Ca1U132	0.0019(5)	0
Ca1U232	0	-0.0042(5)
Ca1U113	0	0.0102(7)
Ca1U223	0	0.0029(7)
Ca1U333	0	0.0003(7)
Ca1U123	0.0024(5)	0
Ca1U133	0	-0.0097(6)
Ca1U233	0.0061(5)	0
Eu1U111	0	-0.0039(6)
Eu1U221	0	-0.0048(6)
Eu1U331	0	-0.0018(6)
Eu1U121	0.0028(3)	0
Eu1U131	0	0.0012(5)
Eu1U231	0.0005(4)	0
Eu1U112	0.0001(6)	0
Eu1U222	-0.0021(6)	0
Eu1U332	0.0037(7)	0
Eu1U122	0	-0.0001(4)
Eu1U132	0.0019(5)	0
Eu1U232	0	-0.0042(5)
Eu1U113	0	0.0102(7)
Eu1U223	0	0.0029(7)
Eu1U333	0	0.0003(7)
Eu1U123	0.0024(5)	0
Eu1U133	0	-0.0097(6)
Eu1U233	0.0061(5)	0
Ca2U111	0	-0.0012(3)
Ca2U221	0	-0.0001(4)
Ca2U331	0	-0.0057(4)
Ca2U121	0.0028(3)	0
Ca2U131	0	-0.0045(3)
Ca2U231	0.0031(3)	0
Ca2U112	0.0009(4)	0
Ca2U222	-0.0013(4)	0
Ca2U332	0.0002(4)	0
Ca2U122	0	-0.0014(3)
Ca2U132	-0.0018(3)	0
Ca2U232	0	-0.0046(3)
Ca2U113	0	-0.0009(5)
Ca2U223	0	-0.0016(6)
Ca2U333	0	0.0009(5)
Ca2U123	0.0001(5)	0
Ca2U133	0	-0.0061(5)
Ca2U233	-0.0012(4)	0
Si1U111	0	0.0082(5)
Si1U221	0	0.0001(4)
Si1U331	0	0.0024(5)
Si1U121	0.0005(4)	0
Si1U131	0	0.0041(4)
Si1U231	-0.0005(4)	0
Si1U112	-0.0021(5)	0
Si1U222	0.0018(5)	0
Si1U332	0.0007(6)	0
Si1U122	0	0.0010(5)
Si1U132	-0.0013(4)	0
Si1U232	0	0.0008(4)
P1U111	0	0.0082(5)
P1U221	0	0.0001(4)
P1U331	0	0.0024(5)
P1U121	0.0005(4)	0
P1U131	0	0.0041(4)
P1U231	-0.0005(4)	0
P1U112	-0.0021(5)	0
P1U222	0.0018(5)	0
P1U332	0.0007(6)	0
P1U122	0	0.0010(5)
P1U132	-0.0013(4)	0
P1U232	0	0.0008(4)
O1U111	0	0.0006(16)
O1U221	0	0.001(2)
O1U331	0	-0.0048(14)
O1U121	0.0033(12)	0
O1U131	0	-0.0072(13)
O1U231	0.0001(11)	0
O1U112	0.0044(17)	0
O1U222	-0.004(2)	0
O1U332	0.0003(16)	0
O1U122	0	0.0117(13)
O1U132	-0.0011(14)	0
O1U232	0	-0.0059(14)
O2U111	-0.0007(13)	0.0276(19)
O2U221	0.0012(9)	-0.0012(10)
O2U331	-0.0006(11)	-0.0110(13)
O2U121	0.0070(9)	0.0014(11)
O2U131	0.0009(10)	-0.0035(13)
O2U231	0.0000(8)	-0.0057(9)
O2U112	-0.0258(17)	-0.0036(17)
O2U222	0.0006(11)	-0.0031(11)
O2U332	-0.0111(14)	0.0041(13)
O2U122	-0.0052(11)	0.0013(11)
O2U132	0.0134(13)	-0.0079(12)
O2U232	-0.0013(10)	-0.0012(10)
O3U111	0	0.020(2)
O3U221	0	-0.0029(19)
O3U331	0	0.052(3)
O3U121	-0.0020(15)	0
O3U131	0	0.032(2)
O3U231	0.032(2)	0
O3U112	-0.0031(18)	0
O3U222	0.007(2)	0
O3U332	0.003(3)	0
O3U122	0	0.0101(16)
O3U132	-0.0183(18)	0
O3U232	0	0.021(2)

Crystal Structure and Photoluminescence Properties of an Incommensurate Phase in EuO- and P2O5-Doped Ca2SiO4