1
Copyright: Xianyu Xue, ISEI, Okayama Univ.
http://www.misasa.okayama-u.ac.jp/~xianyu/xianyu.shtml
H NMR Database for Minerals and Inorganic Compounds
By Xianyu Xue ([email protected]) 2009.11.3.
Data from Table 1 of Xue, X.Y. and Kanzaki, M. (2009) Proton distributions and hydrogen bonding in
crystalline and glassy hydrous silicates and related inorganic materials: insights from high-resolution solid-state
NMR spectroscopy (feature article). Journal of the American Ceramic Society, in press (Dec 2009 issue)
(referred to as “this study” in the “NMR ref.” column).
Name
Proton
site#
δiH
(pp
m)
R(O···O)‡
(Å)
AlOH(1)
4.1
AlOH(2)
O-H···O
angle‡ (˚)
NMR method
NMR ref.§
Stru. ref.*
2.920(2)
179.3(9)
2D CRAMPS/MAS
[(Xue and Kanzaki
2007)]
XD: [(Komatsu et al. 2007)]
4.1
2.920(2)
174.9(10)
2D CRAMPS/MAS
AlOH(3)
6.7
2.766(1)
179.9(8)
2D CRAMPS/MAS
AlOH(4)
6.7
2.738(1)
177.1(10)
2D CRAMPS/MAS
AlOOH
AlOH
12.6
2.5479(12)
2.564(8)
1.566(6)
179(6)
177.1(5)
MAS
[(Xue and Kanzaki
2007)] & this
study
XH: [(Komatsu et al. 2006)]
ND: [(Sano-Furukawa et al.
2008)]
In(OH)3
InOH(1)
7.1
2.733(2)
1.729(4)
172.1(4)
2D CRAMPS/MAS
[(Xue and Kanzaki
2007)]
NH: [(Mullica et al. 1979)]
InOH(2)
4.8
2.892(3)
1.879(5)
176.9(4)
2D CRAMPS/MAS
InOOH
InOH
13.4
2.537(3)
1.458(7)
179.1(6)
MAS
GaOOH
GaOH
9.7
2.673(5)
1.715(5)
160.3(2)
MAS
Formula
R(H···O)‡ (Å)
(oxy)hydroxides:
δ-Al(OH)3
δ-AlOOH
α-GaOOH
Al(OH)3
diaspore
AlOOH
AlOH
9.4
2.650(3)
gibbsite
Al(OH)3
AlOH(5)
5.5
2.785(3)
1.694(5)
1
160.9(2)
MAS
170(5)
2D CRAMPS/MAS
[(Xue and Kanzaki
2007)]
[(Xue and Kanzaki
2007)]
[(Xue and Kanzaki
2007)]
NXH: [(Lehmann et al.
1970)]
NH: [(Busing and Levy
1958)]
[(Xue and Kanzaki
2007)]
XH: [(Saalfeld and Wedde
1974)]
ND: [(Pye et al. 1977)]
Copyright: Xianyu Xue, ISEI, Okayama Univ.
http://www.misasa.okayama-u.ac.jp/~xianyu/xianyu.shtml
AlOH(3)
5.1
2.833(3)
177(4)
2D CRAMPS/MAS
AlOH(6)
5.1
2.894(3)
173(4)
2D CRAMPS/MAS
AlOH(4)
3.4
2.985(3)
148(4)
2D CRAMPS/MAS
AlOH(2)
3.4
3.047(3)
144(5)
2D CRAMPS/MAS
AlOH(1)
1.8
3.142(2)
149(5)
2D CRAMPS/MAS
portlandite
Ca(OH)2
CaOH
1.0
3.337
2.539
141.8
MAS
brucite
Mg(OH)2
MgOH
0.0
3.229(2)
2.523(2)
133.89(5)
MAS
[(Xue and Kanzaki
2007)]
[(Xue and Kanzaki
2007)]
NH: [(Desgranges et al.
1993)]
NH: [(Catti et al. 1995)]
silicates & borates:
ussingite
Na2AlSi3O8
OH
SiOH
13.8
2.507(3)
171(3)
MAS
this study
XH: [(Rossi et al. 1974)]
KHSi2O5
KHSi2O5
SiOH
15.6
2.460(3)
168.5
MAS
[(Deng et al.
1989)]
X: [(Malinovskii and Belov
1979)]
pectolite
Ca2Na(HSi3
O9 )
SiOH
15.8
2.473(2)
171(1)
MAS
[(Yesinowski et al.
1988)]
XH: [(Takeuchi and Kudoh
1977)]
α-dicalcium
silicate hydrate
Ca(OH)(HS
iO4)
SiOH
9.6
2.679(4)
174(6)
MAS
[(Heidemann and
Wieker 1998)]
XH: [(Marsh 1994)]
CaOH
2.5
3.093(4)
140(7)
MAS
phase egg
AlSiO3OH
(SiVI,AlVI)O
H
12.0
2.577(2)
172(1)
MAS
[(Xue et al. 2006)]
XH: [(Schmidt et al. 1998)]
superhydrous B
Mg10Si3O14(
OH)4
MgOH
3.85
2.833(2)
179.2
2D CRAMPS/MAS
[(Xue et al. 2008)]
XH: [(Pacalo and Parise
1992)]
MgOH
3.95
2.833(2)
179.2
2D CRAMPS/MAS
SiVIOH
12.1
2.654(6)
2.676(1)
177.0(5)
[(Xue et al. 2008)]
XH: [(Kudoh et al. 1997)]
XH: [(Yang et al. 1997)]
MgOH(1)
3.6
2.91(2)
1.96(1)
168(1)
this study
ND: [(Kagi et al. 2000)]
MgOH(2)
2.2
3.18(2)
2.29(1)
176(2)
MgOH(1)
1.1
3.031(2)
1.968(4)
169.4(4)
MAS
[(Phillips et al.
1997)]
ND: [(Lager et al. 2001)]
MgOH(2)
1.1
3.013(2)
2.149(4)
132.6(4)
MAS
phase D
phase A
chondrodite-OH
Mg1+xSi2-yH
2+zO6
(x,y,z≥0)
Mg7Si2O8(O
H)6
Mg5Si2O8(O
H)2
2
MAS
MAS & 2D
MAS/CRAMPS
MAS & 2D
MAS/CRAMPS
Copyright: Xianyu Xue, ISEI, Okayama Univ.
http://www.misasa.okayama-u.ac.jp/~xianyu/xianyu.shtml
topaz-OH
topaz, natural
talc
pyrophyllite
tremolite
datolite
sassolite
Al2SiO4(OH
)2
this study
ND: [(Chen et al. 2005)]
MAS
this study
NH: [(Gatta et al. 2006)]
118.0
MAS
this study
3.352
162.9
MAS
this study
0.7
3.280
120.1
MAS
BOH
4.3
2.994(2)
128.5(1)
MAS
H3BO3
BOH(av.)
8.6
2.713(19)
2.703(5)
1.744(22)
177.9(14)
CaHPO4·2H
2O
POH(1)
10.2
2.678(5)
1.69(1)
H2O(1),
H(2)
6.5
2.78(1)
H2O(1),
H(3)
6.5
H2O(2),
H(4)
Al2SiO4(F,
OH)2
Mg3Si4O10(
OH)2
Al2Si4O10(O
H)2
Ca2Mg5Si8
O22(OH)2
CaBSiO4(O
H)
AlOH(1)
3.8
2.930(2)
2.038(5)
151.9(4)
MAS
AlOH(2)
3.8
3.101(2)
2.280(5)
145.3(4)
MAS
AlOH
3.0
3.026
2.216(5)
138.2(5)
MgOH
1.4
3.367
AlVIOH
2.1
MgOH
[(Yesinowski et al.
1988)]
[(Yesinowski et al.
1988)]
XH: [(Perdikatsis and
Burzlaff 1981)]
XH: [(Lee and Guggenheim
1981)]
XH: [(Yang and Evans
1996)]
XH: [(Ivanov and
Belokoneva 2007)]
ND: [(Craven and Sabine
1966)]
XH[(Gajhede et al. 1986)]
MAS
this study
167.9(8)
MAS
this study
NH: [(Curry and Jones
1971)]
1.81(1)
175.7(9)
MAS & 2D
MAS/CRAMPS
2.76(1)
1.78(1)
173.3(9)
MAS & 2D
MAS/CRAMPS
4.7
2.83(1)
1.90(1)
167.3(12)
MAS & 2D
MAS/CRAMPS
H2O(2),
H(5)
4.7
3.09(1)
2.16(1)
165.8(13)
MAS & 2D
MAS/CRAMPS
POH(1)
15.9
2.459(1)
1.230(1)
180
MAS
this study
NH: [(Catti et al. 1977; Catti
et al. 1980)]
POH(3)
13.0
2.658(1)
1.627(6)
145.5(5)
MAS
POH(2)
13.5
2.560(1)
1.521(2)
175.6(1)
MAS
POH(1)
12.1
2.595(3)
1.584(4)
172.5(3)
MAS
this study
NH: [(Schroeder et al. 1975)]
POH(2)
10.1
2.662(3)
1.679(4)
172.3(4)
MAS
POH(4)
10.1
2.626(3)
1.653(5)
167.5(4)
MAS
phosphates:
brushite
monetite
CaHPO4
Ca(H2PO4)2
·H2O
3
Copyright: Xianyu Xue, ISEI, Okayama Univ.
http://www.misasa.okayama-u.ac.jp/~xianyu/xianyu.shtml
POH(3)
9.0
2.694(3)
1.728(5)
166.4(5)
MAS & 2D
MAS/CRAMPS
H2O, H(5)
5.9
2.761(3)
1.823(4)
160.4(4)
MAS
H2O, H(6)
5.9
2.962(3)
2.104(5)
147.5(4)
MAS
POH(1)
11.09
2.620(4)
1.625(7)
173.6(6)
MAS & 2D
MAS/CRAMPS
POH(2)
10.43
2.677(5)
1.710(6)
162.8(6)
MAS
POH(3)
6.98
2.817(4)
1.922(8)
154.5(6)
MAS
POH(4)
16.80
2.434(5)
1.217(3)
180
MAS & 2D
MAS/CRAMPS
POH(5)
16.60
2.419(6)
1.210(3)
180
MAS
KH2PO4
POH
14.7
2.4946(6)
1.4276(15)
177.23
K2HPO4
POH(11)
9.3
2.594(4)
POH(31)
10.6
POH(24)
Ca(H2PO4)2
,
this study
NH: [(Dickens et al. 1973)]
MAS
this study
NH: [(Tun et al. 1988)]
165(4)
MAS
this study
XH: [(Lis 1994)]
2.584(4)
156(6)
MAS
12.2
2.562(6)
156(6)
MAS
POH(2)
9.6
2.644(6)
1.644(8)
177.0(7)
MAS
this study
NH: [(Choudhary et al.
1981)]
POH(1)
11.5
2.591(5)
1.590(7)
175.6(6)
MAS
POH(3)
12.7
2.550(5)
1.524(8)
177.6(7)
MAS & 2D
MAS/CRAMPS
POH(4)
13.1
2.485(5)
1.459(8)
167.7(7)
MAS & 2D
MAS/CRAMPS
Na2HPO4
POH
12.9
2.503
164.8
MAS
this study
XH: [(Baldus et al. 1995)]
(NH4)2HPO
POH
11.0
2.615(1)
168(2)
MAS
this study
XH: [(Khan et al. 1972)]
NH4
8.2
POH
14.8
this study
NH: [(Tenzer et al. 1958)]
NaH2PO4
nahpoite
phosphammite
4
biphosphammite
(NH4)H2PO
MAS
2.48
1.41
179
4
4
MAS
Copyright: Xianyu Xue, ISEI, Okayama Univ.
http://www.misasa.okayama-u.ac.jp/~xianyu/xianyu.shtml
hydroxyapatite
NH4
6.9
Ca5(OH)(P
O 4 )3
MAS
CaOH
0.0
3.442
KHSO4
SOH(1)
11.3
SOH(21)
2.482
180
MAS
2.619(3)
172(4)
MAS
12.6
2.573(3)
175(8)
MAS
SOH(22)
12.6
2.573(3)
94(8)
MAS
H2O, H(1)
5.3
2.807(1)
1.856(2)
170.9(2)
MAS
H2O, H(2)
5.3
2.882(1)
1.941(2)
177.2(2)
MAS
H2O, H(1)
5.6
2.892(2)
2.034(4)
152.5(4)
H2O, H(2)
5.6
2.972(2)
2.164(4)
147.9(3)
1.587(2)
this study
NH: [(Sänger and Kuhs
1992)]
sulfates:
mercallite
gypsum
CaSO4·2H2
O
Li2SO4·H2O
this study
XH: [(Payan and Haser
1976)]
[(Yesinowski et al.
1988)]
NH: [(Pedersen and
Semmingsen 1982)]
MAS, deuteration
[(Ratcliffe et al.
1985)]
NH: [(Lundgren et al. 1984)]
173.02(15)
MAS
this study
NH: [(Thomas et al. 1974)]
165
MAS
this study
XH: [(Sharma 1965)]
carbonates:
kalicinite
KHCO3
COH
13.4
2.587(1)
nahcolite
NaHCO3
COH
14.0
2.611(5)
# proton site labeling follows those of the original references for the crystal structures.
‡ For R(H···O), only data from neutron diffraction are shown. When multiple temperature data are available, the room temperature data are used.
§ All the NMR data from this study have been obtained at a resonance frequency of 400.4 MHz (9.4 T), and a spinning speed of 22~40 kHz for 1D fast MAS NMR spectra and
15 kHz for 2D CRAMPS (FSLG) -MAS NMR spectra using a Varian 1.6 mm or 2.5 mm T3 MAS NMR probe.
* X: X-ray diffraction; N: neutron diffraction; D: deuterated sample; H: undeuterated sample.
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Copyright: Xianyu Xue, ISEI, Okayama Univ.
http://www.misasa.okayama-u.ac.jp/~xianyu/xianyu.shtml
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