Materials Data on Sr2P7Cl by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1704813· OSTI ID:1704813

Sr2P7Cl crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six P+0.43- atoms. There are a spread of Sr–P bond distances ranging from 3.13–3.26 Å. In the second Sr2+ site, Sr2+ is bonded in a 2-coordinate geometry to eight P+0.43- and two equivalent Cl1- atoms. There are a spread of Sr–P bond distances ranging from 3.16–3.38 Å. Both Sr–Cl bond lengths are 2.96 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six P+0.43- and two Cl1- atoms. There are a spread of Sr–P bond distances ranging from 3.16–3.44 Å. There are one shorter (3.03 Å) and one longer (3.05 Å) Sr–Cl bond lengths. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six P+0.43- and two Cl1- atoms. There are a spread of Sr–P bond distances ranging from 3.12–3.36 Å. There are one shorter (3.07 Å) and one longer (3.23 Å) Sr–Cl bond lengths. In the fifth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to five P+0.43- and three Cl1- atoms. There are a spread of Sr–P bond distances ranging from 3.09–3.54 Å. There are two shorter (3.08 Å) and one longer (3.11 Å) Sr–Cl bond lengths. There are fourteen inequivalent P+0.43- sites. In the first P+0.43- site, P+0.43- is bonded to one Sr2+ and three P+0.43- atoms to form distorted corner-sharing PSrP3 tetrahedra. There are two shorter (2.20 Å) and one longer (2.21 Å) P–P bond lengths. In the second P+0.43- site, P+0.43- is bonded to three Sr2+ and two P+0.43- atoms to form distorted PSr3P2 square pyramids that share a cornercorner with one PSr3P2 square pyramid, corners with two PSr2P2 tetrahedra, corners with three equivalent ClSr4 tetrahedra, corners with two equivalent PSr2P2 trigonal pyramids, corners with two equivalent ClSr4 trigonal pyramids, edges with two equivalent PSr3P2 trigonal bipyramids, an edgeedge with one PSr2P2 trigonal pyramid, and an edgeedge with one ClSr4 trigonal pyramid. The P–P bond length is 2.15 Å. In the third P+0.43- site, P+0.43- is bonded to three Sr2+ and two P+0.43- atoms to form PSr3P2 trigonal bipyramids that share a cornercorner with one ClSr4 tetrahedra, corners with two PSrP3 tetrahedra, a cornercorner with one PSr3P2 trigonal bipyramid, a cornercorner with one PSr2P2 trigonal pyramid, corners with two equivalent ClSr4 trigonal pyramids, edges with two equivalent PSr3P2 square pyramids, an edgeedge with one ClSr4 tetrahedra, an edgeedge with one PSr2P2 trigonal pyramid, and an edgeedge with one ClSr4 trigonal pyramid. The P–P bond length is 2.15 Å. In the fourth P+0.43- site, P+0.43- is bonded to two Sr2+ and two P+0.43- atoms to form PSr2P2 trigonal pyramids that share corners with two PSr2P2 tetrahedra, corners with two equivalent ClSr4 tetrahedra, a cornercorner with one PSr2P2 trigonal pyramid, corners with two equivalent ClSr4 trigonal pyramids, an edgeedge with one PSr3P2 square pyramid, and an edgeedge with one PSr3P2 trigonal bipyramid. The P–P bond length is 2.16 Å. In the fifth P+0.43- site, P+0.43- is bonded in a 5-coordinate geometry to two Sr2+ and three P+0.43- atoms. There are one shorter (2.24 Å) and one longer (2.36 Å) P–P bond lengths. In the sixth P+0.43- site, P+0.43- is bonded in a 5-coordinate geometry to two Sr2+ and three P+0.43- atoms. The P–P bond length is 2.23 Å. In the seventh P+0.43- site, P+0.43- is bonded to one Sr2+ and three P+0.43- atoms to form distorted PSrP3 tetrahedra that share a cornercorner with one PSr3P2 square pyramid, corners with six PSrP3 tetrahedra, and a cornercorner with one PSr3P2 trigonal bipyramid. In the eighth P+0.43- site, P+0.43- is bonded to one Sr2+ and three P+0.43- atoms to form distorted PSrP3 tetrahedra that share a cornercorner with one ClSr4 tetrahedra, a cornercorner with one PSr3P2 trigonal bipyramid, a cornercorner with one PSr2P2 trigonal pyramid, and a cornercorner with one ClSr4 trigonal pyramid. There are two shorter (2.19 Å) and one longer (2.20 Å) P–P bond lengths. In the ninth P+0.43- site, P+0.43- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+ and two P+0.43- atoms. The P–P bond length is 2.15 Å. In the tenth P+0.43- site, P+0.43- is bonded to two Sr2+ and two P+0.43- atoms to form PSr2P2 trigonal pyramids that share corners with two equivalent PSr3P2 square pyramids, a cornercorner with one ClSr4 tetrahedra, corners with two equivalent PSr2P2 tetrahedra, a cornercorner with one PSr3P2 trigonal bipyramid, a cornercorner with one PSr2P2 trigonal pyramid, corners with two equivalent ClSr4 trigonal pyramids, and an edgeedge with one ClSr4 tetrahedra. The P–P bond length is 2.15 Å. In the eleventh P+0.43- site, P+0.43- is bonded to two Sr2+ and two P+0.43- atoms to form distorted PSr2P2 tetrahedra that share a cornercorner with one PSr3P2 square pyramid, a cornercorner with one ClSr4 tetrahedra, corners with five PSrP3 tetrahedra, a cornercorner with one ClSr4 trigonal pyramid, and corners with three PSr2P2 trigonal pyramids. The P–P bond length is 2.16 Å. In the twelfth P+0.43- site, P+0.43- is bonded in a 4-coordinate geometry to one Sr2+ and three P+0.43- atoms. Both P–P bond lengths are 2.26 Å. In the thirteenth P+0.43- site, P+0.43- is bonded in a 4-coordinate geometry to one Sr2+ and three P+0.43- atoms. The P–P bond length is 2.27 Å. In the fourteenth P+0.43- site, P+0.43- is bonded in a 4-coordinate geometry to one Sr2+ and three P+0.43- atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four Sr2+ atoms to form ClSr4 tetrahedra that share corners with three equivalent PSr3P2 square pyramids, corners with two PSr2P2 tetrahedra, a cornercorner with one PSr3P2 trigonal bipyramid, corners with two equivalent ClSr4 trigonal pyramids, corners with three PSr2P2 trigonal pyramids, an edgeedge with one ClSr4 tetrahedra, an edgeedge with one PSr3P2 trigonal bipyramid, an edgeedge with one PSr2P2 trigonal pyramid, and an edgeedge with one ClSr4 trigonal pyramid. In the second Cl1- site, Cl1- is bonded to four Sr2+ atoms to form distorted ClSr4 trigonal pyramids that share corners with two equivalent PSr3P2 square pyramids, corners with two PSr2P2 tetrahedra, corners with two equivalent ClSr4 tetrahedra, corners with two equivalent PSr3P2 trigonal bipyramids, a cornercorner with one ClSr4 trigonal pyramid, corners with four PSr2P2 trigonal pyramids, an edgeedge with one PSr3P2 square pyramid, an edgeedge with one ClSr4 tetrahedra, and an edgeedge with one PSr3P2 trigonal bipyramid.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1704813
• Report Number(s): mp-1194705
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cl-P-Sr
Sr2P7Cl
crystal structure