Cs3BAsP crystallizes in the monoclinic Cc space group. There are three inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 3-coordinate geometry to two equivalent B(1) and one As(1) atom. In the second Cs site, Cs(2) is bonded in a 7-coordinate geometry to two equivalent B(1), two equivalent As(1), and three equivalent P(1) atoms. In the third Cs site, Cs(3) is bonded in a 5-coordinate geometry to one B(1), two equivalent As(1), and two equivalent P(1) atoms. B(1) is bonded in a distorted linear geometry to one Cs(3), two equivalent Cs(1), two equivalent Cs(2), one As(1), and one P(1) atom. As(1) is bonded in a 1-coordinate geometry to one Cs(1), two equivalent Cs(2), two equivalent Cs(3), and one B(1) atom. P(1) is bonded in a 1-coordinate geometry to two equivalent Cs(3), three equivalent Cs(2), and one B(1) atom.
Cs3BAsP crystallizes in the monoclinic Cc space group. There are three inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 3-coordinate geometry to two equivalent B(1) and one As(1) atom. There is one shorter (3.45 Å) and one longer (3.63 Å) Cs(1)-B(1) bond length. The Cs(1)-As(1) bond length is 3.71 Å. In the second Cs site, Cs(2) is bonded in a 7-coordinate geometry to two equivalent B(1), two equivalent As(1), and three equivalent P(1) atoms. There is one shorter (3.46 Å) and one longer (3.60 Å) Cs(2)-B(1) bond length. There is one shorter (3.89 Å) and one longer (3.91 Å) Cs(2)-As(1) bond length. There are a spread of Cs(2)-P(1) bond distances ranging from 3.59-3.93 Å. In the third Cs site, Cs(3) is bonded in a 5-coordinate geometry to one B(1), two equivalent As(1), and two equivalent P(1) atoms. The Cs(3)-B(1) bond length is 3.64 Å. There is one shorter (3.80 Å) and one longer (3.81 Å) Cs(3)-As(1) bond length. There is one shorter (3.82 Å) and one longer (3.91 Å) Cs(3)-P(1) bond length. B(1) is bonded in a distorted linear geometry to one Cs(3), two equivalent Cs(1), two equivalent Cs(2), one As(1), and one P(1) atom. The B(1)-As(1) bond length is 1.90 Å. The B(1)-P(1) bond length is 1.77 Å. As(1) is bonded in a 1-coordinate geometry to one Cs(1), two equivalent Cs(2), two equivalent Cs(3), and one B(1) atom. P(1) is bonded in a 1-coordinate geometry to two equivalent Cs(3), three equivalent Cs(2), and one B(1) atom.