CaHPO4 crystallizes in the triclinic P1 space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to one O(12), one O(15), one O(2), one O(4), one O(5), one O(7), and one O(8) atom. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to one O(1), one O(11), one O(16), one O(3), one O(6), one O(7), and one O(8) atom. In the third Ca site, Ca(3) is bonded in a 9-coordinate geometry to one H(1), one O(10), one O(11), one O(13), one O(16), one O(2), one O(3), one O(7), and one O(9) atom. In the fourth Ca site, Ca(4) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(12), one O(14), one O(15), one O(4), one O(8), and one O(9) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded in a tetrahedral geometry to one O(11), one O(5), one O(7), and one O(9) atom. In the second P site, P(2) is bonded in a tetrahedral geometry to one O(10), one O(12), one O(6), and one O(8) atom. In the third P site, P(3) is bonded in a tetrahedral geometry to one O(13), one O(15), one O(2), and one O(4) atom. In the fourth P site, P(4) is bonded in a tetrahedral geometry to one O(1), one O(14), one O(16), and one O(3) atom. There are four inequivalent H sites. In the first H site, H(1) is bonded in a bent 150 degrees geometry to one Ca(3), one O(16), and one O(2) atom. In the second H site, H(2) is bonded in a linear geometry to one O(13) and one O(6) atom. In the third H site, H(3) is bonded in a linear geometry to one O(14) and one O(5) atom. In the fourth H site, H(4) is bonded in a linear geometry to one O(3) and one O(4) atom. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ca(2), one Ca(4), and one P(4) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ca(1), one Ca(3), one P(3), and one H(1) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to one Ca(2), one Ca(3), one P(4), and one H(4) atom. In the fourth O site, O(4) is bonded in a distorted water-like geometry to one Ca(1), one Ca(4), one P(3), and one H(4) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ca(1), one P(1), and one H(3) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ca(2), one P(2), and one H(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), and one P(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Ca(4), and one P(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Ca(3), one Ca(4), and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Ca(3), one Ca(4), and one P(2) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Ca(2), one Ca(3), and one P(1) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(4), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Ca(3), one P(3), and one H(2) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Ca(4), one P(4), and one H(3) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(4), and one P(3) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 120 degrees geometry to one Ca(2), one Ca(3), one P(4), and one H(1) atom.
CaHPO4 crystallizes in the triclinic P1 space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to one O(12), one O(15), one O(2), one O(4), one O(5), one O(7), and one O(8) atom. The Ca(1)-O(12) bond length is 2.30 Å. The Ca(1)-O(15) bond length is 2.36 Å. The Ca(1)-O(2) bond length is 2.42 Å. The Ca(1)-O(4) bond length is 2.86 Å. The Ca(1)-O(5) bond length is 2.43 Å. The Ca(1)-O(7) bond length is 2.42 Å. The Ca(1)-O(8) bond length is 2.41 Å. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to one O(1), one O(11), one O(16), one O(3), one O(6), one O(7), and one O(8) atom. The Ca(2)-O(1) bond length is 2.33 Å. The Ca(2)-O(11) bond length is 2.27 Å. The Ca(2)-O(16) bond length is 2.52 Å. The Ca(2)-O(3) bond length is 2.65 Å. The Ca(2)-O(6) bond length is 2.40 Å. The Ca(2)-O(7) bond length is 2.42 Å. The Ca(2)-O(8) bond length is 2.43 Å. In the third Ca site, Ca(3) is bonded in a 9-coordinate geometry to one H(1), one O(10), one O(11), one O(13), one O(16), one O(2), one O(3), one O(7), and one O(9) atom. The Ca(3)-H(1) bond length is 2.52 Å. The Ca(3)-O(10) bond length is 2.43 Å. The Ca(3)-O(11) bond length is 2.43 Å. The Ca(3)-O(13) bond length is 2.41 Å. The Ca(3)-O(16) bond length is 2.57 Å. The Ca(3)-O(2) bond length is 2.56 Å. The Ca(3)-O(3) bond length is 2.41 Å. The Ca(3)-O(7) bond length is 2.61 Å. The Ca(3)-O(9) bond length is 2.37 Å. In the fourth Ca site, Ca(4) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(12), one O(14), one O(15), one O(4), one O(8), and one O(9) atom. The Ca(4)-O(1) bond length is 2.41 Å. The Ca(4)-O(10) bond length is 2.36 Å. The Ca(4)-O(12) bond length is 2.53 Å. The Ca(4)-O(14) bond length is 2.43 Å. The Ca(4)-O(15) bond length is 2.42 Å. The Ca(4)-O(4) bond length is 2.57 Å. The Ca(4)-O(8) bond length is 2.53 Å. The Ca(4)-O(9) bond length is 2.51 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded in a tetrahedral geometry to one O(11), one O(5), one O(7), and one O(9) atom. The P(1)-O(11) bond length is 1.51 Å. The P(1)-O(5) bond length is 1.59 Å. The P(1)-O(7) bond length is 1.54 Å. The P(1)-O(9) bond length is 1.51 Å. In the second P site, P(2) is bonded in a tetrahedral geometry to one O(10), one O(12), one O(6), and one O(8) atom. The P(2)-O(10) bond length is 1.51 Å. The P(2)-O(12) bond length is 1.51 Å. The P(2)-O(6) bond length is 1.59 Å. The P(2)-O(8) bond length is 1.54 Å. In the third P site, P(3) is bonded in a tetrahedral geometry to one O(13), one O(15), one O(2), and one O(4) atom. The P(3)-O(13) bond length is 1.52 Å. The P(3)-O(15) bond length is 1.51 Å. The P(3)-O(2) bond length is 1.53 Å. The P(3)-O(4) bond length is 1.58 Å. In the fourth P site, P(4) is bonded in a tetrahedral geometry to one O(1), one O(14), one O(16), and one O(3) atom. The P(4)-O(1) bond length is 1.50 Å. The P(4)-O(14) bond length is 1.52 Å. The P(4)-O(16) bond length is 1.60 Å. The P(4)-O(3) bond length is 1.53 Å. There are four inequivalent H sites. In the first H site, H(1) is bonded in a bent 150 degrees geometry to one Ca(3), one O(16), and one O(2) atom. The H(1)-O(16) bond length is 1.02 Å. The H(1)-O(2) bond length is 1.50 Å. In the second H site, H(2) is bonded in a linear geometry to one O(13) and one O(6) atom. The H(2)-O(13) bond length is 1.50 Å. The H(2)-O(6) bond length is 1.04 Å. In the third H site, H(3) is bonded in a linear geometry to one O(14) and one O(5) atom. The H(3)-O(14) bond length is 1.52 Å. The H(3)-O(5) bond length is 1.03 Å. In the fourth H site, H(4) is bonded in a linear geometry to one O(3) and one O(4) atom. The H(4)-O(3) bond length is 1.43 Å. The H(4)-O(4) bond length is 1.04 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ca(2), one Ca(4), and one P(4) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ca(1), one Ca(3), one P(3), and one H(1) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to one Ca(2), one Ca(3), one P(4), and one H(4) atom. In the fourth O site, O(4) is bonded in a distorted water-like geometry to one Ca(1), one Ca(4), one P(3), and one H(4) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ca(1), one P(1), and one H(3) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ca(2), one P(2), and one H(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), and one P(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Ca(4), and one P(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Ca(3), one Ca(4), and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Ca(3), one Ca(4), and one P(2) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Ca(2), one Ca(3), and one P(1) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(4), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Ca(3), one P(3), and one H(2) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Ca(4), one P(4), and one H(3) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(4), and one P(3) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 120 degrees geometry to one Ca(2), one Ca(3), one P(4), and one H(1) atom.