Materials Data on Rb3B2P3H2O13 by Materials Project
Rb3B2P3H2O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.54 Å. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.13 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.99–3.38 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.53 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.52 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.50 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.45 Å) H–O bond length. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one B3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one B3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Rb1+, one B3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Rb1+, one B3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Rb1+, one B3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Rb1+, one B3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Rb1+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ 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:
- 1701006
- Report Number(s):
- mp-1199257
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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