Table 1 Summary of structural data for Ca6Ba(PO4)4O and Ca6Ba(PO4)4O:Mn5+ (space group C2/m)
From: Mn5+-activated Ca6Ba(PO4)4O near-infrared phosphor and its application in luminescence thermometry
Exp. Ca6Ba(PO4)4O | Exp. Ca6Ba(PO4)4O:Mn | |||||
|---|---|---|---|---|---|---|
a, Å | 12.3006 (1) | 12.2973 (2) | ||||
b, Å | 7.10472 (7) | 7.10258 (1) | ||||
c, Å | 11.71540 (9) | 11.7125 (1) | ||||
β, ° | 134.4619 (4) | 134.4552 (8) | ||||
V, Å3 | 730.73 (1) | 730.22 (2) | ||||
Fractional atomic coordinates | ||||||
|---|---|---|---|---|---|---|
x | y | z | x | y | z | |
Ba | 0 | 0 | 0 | 0 | 0 | 0 |
Ca1 | 0.7196 (6) | 0 | 0.3117 (8) | 0.719 (1) | 0 | 0.311 (1) |
Ca2 | 0.0505 (4) | 0.7665 (5) | 0.6929 (4) | 0.0505 (8) | 0.766 (1) | 0.6930 (7) |
O | 0 | 0 | 0.5 | 0 | 0 | 0.5 |
O11 | 0.399 (1) | 0 | 0.5822 (5) | 0.39 4 (2) | 0 | 0.5822 (8) |
O12 | 0.281 (1) | −0.175 (1) | 0.3367 (6) | 0.281 (2) | −0.175 (2) | 0.336 (1) |
O13 | 0.120 (1) | 0 | 0.366 (1) | 0.120 (2) | 0 | 0.365 (2) |
O21 | 0.289 (1) | 0 | 0.106 (2) | 0.290 (3) | 0 | 0.104 (3) |
O22 | 0.242 (1) | 0 | −0.1373 (5) | 0.241 (3) | 0 | −0.1368 (7) |
O23 | 0.462 (1) | −0.179 (1) | 0.114 (1) | 0.461 (2) | −0.174 (2) | 0.114 (1) |
P1 | 0.2673 (6) | 0 | 0.3999 (2) | 0.266 (1) | 0 | 0.3998 (2) |
P2 | 0.3659 (8) | 0 | 0.0469 (2) | 0.365 (1) | 0 | 0.0469 (3) |
Calculated | ||||||
|---|---|---|---|---|---|---|
GGA | LDA | |||||
a, Å | 12.4130 | 12.0755 | ||||
b, Å | 7.1493 | 6.9658 | ||||
c, Å | 11.8311 | 11.4881 | ||||
β, ° | 134.3735 | 134.4363 | ||||
V, Å3 | 750.489 | 689.983 | ||||
Fractional atomic coordinates | ||||||
|---|---|---|---|---|---|---|
x | y | z | x | y | z | |
Ba | x | y | z | x | y | z |
Ca1 | 0 | 0 | 0 | 0 | 0 | 0 |
Ca2 | 0.71621 | 0 | 0.30969 | 0.71770 | 0 | 0.31126 |
O | 0.05261 | 0.76649 | 0.69427 | 0.05232 | 0.76734 | 0.69366 |
O11 | 0 | 0 | 0.5 | 0 | 0 | 0.5 |
O12 | 0.39056 | 0 | 0.58173 | 0.39300 | 0 | 0.58450 |
O13 | 0.28457 | −0.17593 | 0.34032 | 0.28484 | −0.17824 | 0.33934 |
O21 | 0.11338 | 0 | 0.34744 | 0.11195 | 0 | 0.34779 |
O22 | 0.29114 | 0 | 0.11117 | 0.29072 | 0 | 0.11278 |
O23 | 0.24386 | 0 | −0.13571 | 0.24374 | 0 | -0.13726 |
P1 | 0.46648 | −0.17433 | 0.11348 | 0.46930 | −0.17679 | 0.11594 |
P2 | 0.26593 | 0 | 0.39888 | 0.26621 | 0 | 0.39890 |
