Materials Data on Cr2(PS4)3 by Materials Project
Cr2(PS4)3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Cr2(PS4)3 ribbons oriented in the (0, 0, 1) direction. there are two inequivalent Cr+4.50+ sites. In the first Cr+4.50+ site, Cr+4.50+ is bonded to six S2- atoms to form CrS6 octahedra that share an edgeedge with one CrS6 octahedra and edges with three PS4 tetrahedra. There are a spread of Cr–S bond distances ranging from 2.33–2.48 Å. In the second Cr+4.50+ site, Cr+4.50+ is bonded to six S2- atoms to form CrS6 octahedra that share an edgeedge with one CrS6 octahedra and edges with three PS4 tetrahedra. There are a spread of Cr–S bond distances ranging from 2.33–2.48 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two CrS6 octahedra. There are two shorter (2.05 Å) and two longer (2.06 Å) P–S bond lengths. In the second P5+ site, P5+ is bonded to four S2- atoms to form distorted PS4 tetrahedra that share edges with two CrS6 octahedra. There are a spread of P–S bond distances ranging from 1.93–2.13 Å. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two CrS6 octahedra. There are a spread of P–S bond distances ranging from 1.93–2.13 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Cr+4.50+ and one P5+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one Cr+4.50+ and one P5+ atom. In the third S2- site, S2- is bonded in an L-shaped geometry to one Cr+4.50+ and one P5+ atom. In the fourth S2- site, S2- is bonded in an L-shaped geometry to one Cr+4.50+ and one P5+ atom. In the fifth S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. In the sixth S2- site, S2- is bonded in an L-shaped geometry to one Cr+4.50+ and one P5+ atom. In the seventh S2- site, S2- is bonded in an L-shaped geometry to one Cr+4.50+ and one P5+ atom. In the eighth S2- site, S2- is bonded in an L-shaped geometry to one Cr+4.50+ and one P5+ atom. In the ninth S2- site, S2- is bonded in a distorted T-shaped geometry to two Cr+4.50+ and one P5+ atom. In the tenth S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. In the eleventh S2- site, S2- is bonded in a distorted T-shaped geometry to two Cr+4.50+ and one P5+ atom. In the twelfth S2- site, S2- is bonded in an L-shaped geometry to one Cr+4.50+ and one P5+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1305575
- Report Number(s):
- mp-778446
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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