Li2CrPHO5 crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one H(1), one O(1), one O(2), one O(3), and two equivalent O(4) atoms. In the second Li site, Li(1) is bonded in a 6-coordinate geometry to one H(1), one O(1), one O(2), one O(3), and two equivalent O(4) atoms. In the third Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), and two equivalent O(5) atoms. In the fourth Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), and two equivalent O(5) atoms. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(5) atoms. In the second Cr site, Cr(2) is bonded in a 6-coordinate geometry to two O(1,1); two O(2,2); and two O(3,3) atoms. In the third Cr site, Cr(1) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(5) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded in a tetrahedral geometry to one O(2), one O(3), one O(4), and one O(5) atom. In the second P site, P(1) is bonded in a tetrahedral geometry to one O(2), one O(3), one O(4), and one O(5) atom. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one Li(1) and one O(1) atom. In the second H site, H(1) is bonded in a single-bond geometry to one Li(1) and one O(1) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Li(1), one Li(2), one Cr(1), one Cr(2), and one H(1) atom. In the second O site, O(1) is bonded in a distorted single-bond geometry to one Li(1), one Li(2), one Cr(1), one Cr(2), and one H(1) atom. In the third O site, O(2) is bonded in a T-shaped geometry to one Li(1), one Cr(2), and one P(1) atom. In the fourth O site, O(2) is bonded in a T-shaped geometry to one Li(1), one Cr(2), and one P(1) atom. In the fifth O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Li(1), one Li(2), one Cr(2), and one P(1) atom. In the sixth O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Li(1), one Li(2), one Cr(2), and one P(1) atom. In the seventh O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), two equivalent Li(1), and one P(1) atom. In the eighth O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), two equivalent Li(1), and one P(1) atom. In the ninth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(2), one Cr(1), and one P(1) atom. In the tenth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(2), one Cr(1), and one P(1) atom.
Li2CrPHO5 crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one H(1), one O(1), one O(2), one O(3), and two equivalent O(4) atoms. The Li(1)-H(1) bond length is 2.16 Å. The Li(1)-O(1) bond length is 2.15 Å. The Li(1)-O(2) bond length is 2.00 Å. The Li(1)-O(3) bond length is 1.98 Å. There is one shorter (1.97 Å) and one longer (2.47 Å) Li(1)-O(4) bond length. In the second Li site, Li(1) is bonded in a 6-coordinate geometry to one H(1), one O(1), one O(2), one O(3), and two equivalent O(4) atoms. The Li(1)-H(1) bond length is 2.16 Å. The Li(1)-O(1) bond length is 2.14 Å. The Li(1)-O(2) bond length is 2.00 Å. The Li(1)-O(3) bond length is 1.98 Å. There is one shorter (1.97 Å) and one longer (2.47 Å) Li(1)-O(4) bond length. In the third Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), and two equivalent O(5) atoms. The Li(2)-O(1) bond length is 2.06 Å. The Li(2)-O(3) bond length is 2.47 Å. The Li(2)-O(4) bond length is 2.09 Å. There is one shorter (2.01 Å) and one longer (2.31 Å) Li(2)-O(5) bond length. In the fourth Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), and two equivalent O(5) atoms. The Li(2)-O(1) bond length is 2.06 Å. The Li(2)-O(3) bond length is 2.47 Å. The Li(2)-O(4) bond length is 2.09 Å. There is one shorter (2.01 Å) and one longer (2.31 Å) Li(2)-O(5) bond length. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(5) atoms. Both Cr(1)-O(1) bond lengths are 2.08 Å. Both Cr(1)-O(5) bond lengths are 2.08 Å. In the second Cr site, Cr(2) is bonded in a 6-coordinate geometry to two O(1,1); two O(2,2); and two O(3,3) atoms. Both Cr(2)-O(1,1) bond lengths are 2.14 Å. Both Cr(2)-O(2,2) bond lengths are 2.07 Å. Both Cr(2)-O(3,3) bond lengths are 2.46 Å. In the third Cr site, Cr(1) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(5) atoms. Both Cr(1)-O(1) bond lengths are 2.08 Å. Both Cr(1)-O(5) bond lengths are 2.08 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded in a tetrahedral geometry to one O(2), one O(3), one O(4), and one O(5) atom. The P(1)-O(2) bond length is 1.55 Å. The P(1)-O(3) bond length is 1.54 Å. The P(1)-O(4) bond length is 1.56 Å. The P(1)-O(5) bond length is 1.58 Å. In the second P site, P(1) is bonded in a tetrahedral geometry to one O(2), one O(3), one O(4), and one O(5) atom. The P(1)-O(2) bond length is 1.55 Å. The P(1)-O(3) bond length is 1.54 Å. The P(1)-O(4) bond length is 1.56 Å. The P(1)-O(5) bond length is 1.58 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one Li(1) and one O(1) atom. The H(1)-O(1) bond length is 0.99 Å. In the second H site, H(1) is bonded in a single-bond geometry to one Li(1) and one O(1) atom. The H(1)-O(1) bond length is 0.98 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Li(1), one Li(2), one Cr(1), one Cr(2), and one H(1) atom. In the second O site, O(1) is bonded in a distorted single-bond geometry to one Li(1), one Li(2), one Cr(1), one Cr(2), and one H(1) atom. In the third O site, O(2) is bonded in a T-shaped geometry to one Li(1), one Cr(2), and one P(1) atom. In the fourth O site, O(2) is bonded in a T-shaped geometry to one Li(1), one Cr(2), and one P(1) atom. In the fifth O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Li(1), one Li(2), one Cr(2), and one P(1) atom. In the sixth O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Li(1), one Li(2), one Cr(2), and one P(1) atom. In the seventh O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), two equivalent Li(1), and one P(1) atom. In the eighth O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), two equivalent Li(1), and one P(1) atom. In the ninth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(2), one Cr(1), and one P(1) atom. In the tenth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(2), one Cr(1), and one P(1) atom.