CH3NH3PbI3 crystallizes in the triclinic P1 space group. The structure consists of one methylammonium molecule inside a Pb4C3H18(NI4)3 framework. In the Pb4C3H18(NI4)3 framework, there are four inequivalent Pb sites. In the first Pb site, Pb(1) is bonded to one I(1), one I(11), one I(3), one I(5), one I(7), and one I(9) atom to form corner-sharing PbI6 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the second Pb site, Pb(2) is bonded to one I(10), one I(12), one I(2), one I(4), one I(6), and one I(8) atom to form corner-sharing PbI6 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the third Pb site, Pb(3) is bonded to one I(1), one I(10), one I(12), one I(3), one I(6), and one I(8) atom to form corner-sharing PbI6 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the fourth Pb site, Pb(4) is bonded to one I(11), one I(2), one I(4), one I(5), one I(7), and one I(9) atom to form corner-sharing PbI6 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. There are three inequivalent C sites. In the first C site, C(1) is bonded in a tetrahedral geometry to one N(1), one H(16), one H(17), and one H(24) atom. In the second C site, C(2) is bonded in a tetrahedral geometry to one N(2), one H(22), one H(6), and one H(7) atom. In the third C site, C(3) is bonded in a tetrahedral geometry to one N(3), one H(11), one H(12), and one H(21) atom. There are three inequivalent N sites. In the first N site, N(1) is bonded in a distorted tetrahedral geometry to one C(1), one H(18), one H(19), and one H(20) atom. In the second N site, N(2) is bonded in a distorted tetrahedral geometry to one C(2), one H(10), one H(8), and one H(9) atom. In the third N site, N(3) is bonded in a distorted tetrahedral geometry to one C(3), one H(13), one H(14), and one H(15) atom. There are eighteen inequivalent H sites. In the first H site, H(6) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(7) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(8) is bonded in a single-bond geometry to one N(2) atom. In the fourth H site, H(9) is bonded in a single-bond geometry to one N(2) and one I(5) atom. In the fifth H site, H(10) is bonded in a single-bond geometry to one N(2) atom. In the sixth H site, H(11) is bonded in a single-bond geometry to one C(3) atom. In the seventh H site, H(12) is bonded in a single-bond geometry to one C(3) atom. In the eighth H site, H(13) is bonded in a single-bond geometry to one N(3) and one I(8) atom. In the ninth H site, H(14) is bonded in a single-bond geometry to one N(3) atom. In the tenth H site, H(15) is bonded in a single-bond geometry to one N(3) atom. In the eleventh H site, H(16) is bonded in a single-bond geometry to one C(1) atom. In the twelfth H site, H(17) is bonded in a single-bond geometry to one C(1) atom. In the thirteenth H site, H(18) is bonded in a single-bond geometry to one N(1) atom. In the fourteenth H site, H(19) is bonded in a single-bond geometry to one N(1) and one I(6) atom. In the fifteenth H site, H(20) is bonded in a single-bond geometry to one N(1) atom. In the sixteenth H site, H(21) is bonded in a single-bond geometry to one C(3) atom. In the seventeenth H site, H(22) is bonded in a single-bond geometry to one C(2) atom. In the eighteenth H site, H(24) is bonded in a single-bond geometry to one C(1) atom. There are twelve inequivalent I sites. In the first I site, I(1) is bonded in a linear geometry to one Pb(1) and one Pb(3) atom. In the second I site, I(2) is bonded in a linear geometry to one Pb(2) and one Pb(4) atom. In the third I site, I(3) is bonded in a linear geometry to one Pb(1) and one Pb(3) atom. In the fourth I site, I(4) is bonded in a linear geometry to one Pb(2) and one Pb(4) atom. In the fifth I site, I(5) is bonded in a distorted T-shaped geometry to one Pb(1), one Pb(4), and one H(9) atom. In the sixth I site, I(6) is bonded in a distorted T-shaped geometry to one Pb(2), one Pb(3), and one H(19) atom. In the seventh I site, I(7) is bonded in a distorted linear geometry to one Pb(1) and one Pb(4) atom. In the eighth I site, I(8) is bonded in a 3-coordinate geometry to one Pb(2), one Pb(3), and one H(13) atom. In the ninth I site, I(9) is bonded in a linear geometry to one Pb(1) and one Pb(4) atom. In the tenth I site, I(10) is bonded in a linear geometry to one Pb(2) and one Pb(3) atom. In the eleventh I site, I(11) is bonded in a distorted linear geometry to one Pb(1) and one Pb(4) atom. In the twelfth I site, I(12) is bonded in a linear geometry to one Pb(2) and one Pb(3) atom.
CH3NH3PbI3 crystallizes in the triclinic P1 space group. The structure consists of one methylammonium molecule inside a Pb4C3H18(NI4)3 framework. In the Pb4C3H18(NI4)3 framework, there are four inequivalent Pb sites. In the first Pb site, Pb(1) is bonded to one I(1), one I(11), one I(3), one I(5), one I(7), and one I(9) atom to form corner-sharing PbI6 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. The Pb(1)-I(1) bond length is 3.24 Å. The Pb(1)-I(11) bond length is 3.26 Å. The Pb(1)-I(3) bond length is 3.27 Å. The Pb(1)-I(5) bond length is 3.26 Å. The Pb(1)-I(7) bond length is 3.23 Å. The Pb(1)-I(9) bond length is 3.25 Å. In the second Pb site, Pb(2) is bonded to one I(10), one I(12), one I(2), one I(4), one I(6), and one I(8) atom to form corner-sharing PbI6 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. The Pb(2)-I(10) bond length is 3.25 Å. The Pb(2)-I(12) bond length is 3.23 Å. The Pb(2)-I(2) bond length is 3.24 Å. The Pb(2)-I(4) bond length is 3.26 Å. The Pb(2)-I(6) bond length is 3.27 Å. The Pb(2)-I(8) bond length is 3.27 Å. In the third Pb site, Pb(3) is bonded to one I(1), one I(10), one I(12), one I(3), one I(6), and one I(8) atom to form corner-sharing PbI6 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. The Pb(3)-I(1) bond length is 3.26 Å. The Pb(3)-I(10) bond length is 3.24 Å. The Pb(3)-I(12) bond length is 3.24 Å. The Pb(3)-I(3) bond length is 3.24 Å. The Pb(3)-I(6) bond length is 3.28 Å. The Pb(3)-I(8) bond length is 3.26 Å. In the fourth Pb site, Pb(4) is bonded to one I(11), one I(2), one I(4), one I(5), one I(7), and one I(9) atom to form corner-sharing PbI6 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. The Pb(4)-I(11) bond length is 3.23 Å. The Pb(4)-I(2) bond length is 3.26 Å. The Pb(4)-I(4) bond length is 3.24 Å. The Pb(4)-I(5) bond length is 3.27 Å. The Pb(4)-I(7) bond length is 3.27 Å. The Pb(4)-I(9) bond length is 3.24 Å. There are three inequivalent C sites. In the first C site, C(1) is bonded in a tetrahedral geometry to one N(1), one H(16), one H(17), and one H(24) atom. The C(1)-N(1) bond length is 1.49 Å. The C(1)-H(16) bond length is 1.10 Å. The C(1)-H(17) bond length is 1.09 Å. The C(1)-H(24) bond length is 1.09 Å. In the second C site, C(2) is bonded in a tetrahedral geometry to one N(2), one H(22), one H(6), and one H(7) atom. The C(2)-N(2) bond length is 1.49 Å. The C(2)-H(22) bond length is 1.09 Å. The C(2)-H(6) bond length is 1.10 Å. The C(2)-H(7) bond length is 1.09 Å. In the third C site, C(3) is bonded in a tetrahedral geometry to one N(3), one H(11), one H(12), and one H(21) atom. The C(3)-N(3) bond length is 1.49 Å. The C(3)-H(11) bond length is 1.09 Å. The C(3)-H(12) bond length is 1.10 Å. The C(3)-H(21) bond length is 1.09 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a distorted tetrahedral geometry to one C(1), one H(18), one H(19), and one H(20) atom. The N(1)-H(18) bond length is 1.03 Å. The N(1)-H(19) bond length is 1.05 Å. The N(1)-H(20) bond length is 1.03 Å. In the second N site, N(2) is bonded in a distorted tetrahedral geometry to one C(2), one H(10), one H(8), and one H(9) atom. The N(2)-H(10) bond length is 1.03 Å. The N(2)-H(8) bond length is 1.03 Å. The N(2)-H(9) bond length is 1.05 Å. In the third N site, N(3) is bonded in a distorted tetrahedral geometry to one C(3), one H(13), one H(14), and one H(15) atom. The N(3)-H(13) bond length is 1.05 Å. The N(3)-H(14) bond length is 1.03 Å. The N(3)-H(15) bond length is 1.03 Å. There are eighteen inequivalent H sites. In the first H site, H(6) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(7) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(8) is bonded in a single-bond geometry to one N(2) atom. In the fourth H site, H(9) is bonded in a single-bond geometry to one N(2) and one I(5) atom. The H(9)-I(5) bond length is 2.48 Å. In the fifth H site, H(10) is bonded in a single-bond geometry to one N(2) atom. In the sixth H site, H(11) is bonded in a single-bond geometry to one C(3) atom. In the seventh H site, H(12) is bonded in a single-bond geometry to one C(3) atom. In the eighth H site, H(13) is bonded in a single-bond geometry to one N(3) and one I(8) atom. The H(13)-I(8) bond length is 2.52 Å. In the ninth H site, H(14) is bonded in a single-bond geometry to one N(3) atom. In the tenth H site, H(15) is bonded in a single-bond geometry to one N(3) atom. In the eleventh H site, H(16) is bonded in a single-bond geometry to one C(1) atom. In the twelfth H site, H(17) is bonded in a single-bond geometry to one C(1) atom. In the thirteenth H site, H(18) is bonded in a single-bond geometry to one N(1) atom. In the fourteenth H site, H(19) is bonded in a single-bond geometry to one N(1) and one I(6) atom. The H(19)-I(6) bond length is 2.49 Å. In the fifteenth H site, H(20) is bonded in a single-bond geometry to one N(1) atom. In the sixteenth H site, H(21) is bonded in a single-bond geometry to one C(3) atom. In the seventeenth H site, H(22) is bonded in a single-bond geometry to one C(2) atom. In the eighteenth H site, H(24) is bonded in a single-bond geometry to one C(1) atom. There are twelve inequivalent I sites. In the first I site, I(1) is bonded in a linear geometry to one Pb(1) and one Pb(3) atom. In the second I site, I(2) is bonded in a linear geometry to one Pb(2) and one Pb(4) atom. In the third I site, I(3) is bonded in a linear geometry to one Pb(1) and one Pb(3) atom. In the fourth I site, I(4) is bonded in a linear geometry to one Pb(2) and one Pb(4) atom. In the fifth I site, I(5) is bonded in a distorted T-shaped geometry to one Pb(1), one Pb(4), and one H(9) atom. In the sixth I site, I(6) is bonded in a distorted T-shaped geometry to one Pb(2), one Pb(3), and one H(19) atom. In the seventh I site, I(7) is bonded in a distorted linear geometry to one Pb(1) and one Pb(4) atom. In the eighth I site, I(8) is bonded in a 3-coordinate geometry to one Pb(2), one Pb(3), and one H(13) atom. In the ninth I site, I(9) is bonded in a linear geometry to one Pb(1) and one Pb(4) atom. In the tenth I site, I(10) is bonded in a linear geometry to one Pb(2) and one Pb(3) atom. In the eleventh I site, I(11) is bonded in a distorted linear geometry to one Pb(1) and one Pb(4) atom. In the twelfth I site, I(12) is bonded in a linear geometry to one Pb(2) and one Pb(3) atom.