Title: Materials Data on Sb3PO7 by Materials Project

Abstract

Sb3PO7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five O2- atoms to form distorted SbO5 square pyramids that share a cornercorner with one SbO5 square pyramid and corners with three PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.06–2.48 Å. In the second Sb3+ site, Sb3+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.79 Å. In the third Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 2.08–2.19 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.73 Å. In the fifth Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.08–2.81 Å. In the sixth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances rangingmore » from 2.08–2.78 Å. In the seventh Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.04–2.66 Å. In the eighth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 2.04–2.09 Å. In the ninth Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.06–2.72 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SbO5 square pyramids. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SbO5 square pyramids. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SbO5 square pyramids. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the fifth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the sixth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sb3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sb3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sb3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sb3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sb3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four Sb3+ atoms. In the ninth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to four Sb3+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to four Sb3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sb3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Sb3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Sb3+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb3+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sb3+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sb3+ atoms. In the twentieth O2- site, O2- is bonded in a single-bond geometry to two equivalent Sb3+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to two equivalent Sb3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Sb3+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Sb3+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sb3+ and one P5+ atom.« less

Authors:

The Materials Project

Publication Date:

Fri May 29 00:00:00 EDT 2020

Other Number(s):

mp-766885

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; Sb3PO7; O-P-Sb

OSTI Identifier:

1297163

DOI:

https://doi.org/10.17188/1297163