Materials Data on Mn12SiP3 by Materials Project
Mn12SiP3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mn sites. In the first Mn site, Mn is bonded in a 4-coordinate geometry to two equivalent Si and two P atoms. There are one shorter (2.29 Å) and one longer (2.32 Å) Mn–Si bond lengths. Both Mn–P bond lengths are 2.32 Å. In the second Mn site, Mn is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Mn–P bond distances ranging from 2.27–2.35 Å. In the third Mn site, Mn is bonded in a 4-coordinate geometry to one Si and three P atoms. The Mn–Si bond length is 2.35 Å. There are a spread of Mn–P bond distances ranging from 2.27–2.33 Å. In the fourth Mn site, Mn is bonded in a 4-coordinate geometry to one Si and three P atoms. The Mn–Si bond length is 2.35 Å. There are a spread of Mn–P bond distances ranging from 2.29–2.32 Å. In the fifth Mn site, Mn is bonded in a 3-coordinate geometry to one Si and two P atoms. The Mn–Si bond length is 2.30 Å. There are one shorter (2.31 Å) and one longer (2.37 Å) Mn–P bond lengths. In the sixth Mn site, Mn is bonded in a 2-coordinate geometry to one Si and two P atoms. The Mn–Si bond length is 2.43 Å. There are one shorter (2.28 Å) and one longer (2.31 Å) Mn–P bond lengths. In the seventh Mn site, Mn is bonded in a 3-coordinate geometry to three P atoms. There are a spread of Mn–P bond distances ranging from 2.26–2.39 Å. In the eighth Mn site, Mn is bonded in a 3-coordinate geometry to one Si and two P atoms. The Mn–Si bond length is 2.36 Å. There are one shorter (2.26 Å) and one longer (2.40 Å) Mn–P bond lengths. In the ninth Mn site, Mn is bonded in a 2-coordinate geometry to one Si and one P atom. The Mn–Si bond length is 2.36 Å. The Mn–P bond length is 2.39 Å. In the tenth Mn site, Mn is bonded in a distorted water-like geometry to two P atoms. There are one shorter (2.33 Å) and one longer (2.40 Å) Mn–P bond lengths. In the eleventh Mn site, Mn is bonded in a distorted water-like geometry to two P atoms. There are one shorter (2.32 Å) and one longer (2.40 Å) Mn–P bond lengths. In the twelfth Mn site, Mn is bonded in a 2-coordinate geometry to one Si and one P atom. The Mn–Si bond length is 2.38 Å. The Mn–P bond length is 2.34 Å. Si is bonded in a 9-coordinate geometry to nine Mn atoms. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to nine Mn atoms. In the second P site, P is bonded in a 9-coordinate geometry to nine Mn atoms. In the third P site, P is bonded in a 9-coordinate geometry to nine Mn atoms.