Materials Data on K3In(PO4)2 by Materials Project

doi:10.17188/1695824

Title: Materials Data on K3In(PO4)2 by Materials Project

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Abstract

K3In(PO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.27 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.24 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.75–2.89 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.70–2.93 Å. In the fifth K1+ site, K1+ is bonded in a 8-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.69–2.82 Å. In the sixth K1+ site, K1+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.54–3.26 Å. In the seventh K1+ site, K1+ is bonded in a 7-coordinate geometry to fivemore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1224542

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; K3In(PO4)2; In-K-O-P

OSTI Identifier:: 1695824

DOI:: https://doi.org/10.17188/1695824

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                    The Materials Project. Materials Data on K3In(PO4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1695824.

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                    The Materials Project. Materials Data on K3In(PO4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1695824

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                    The Materials Project. 2020.  
"Materials Data on K3In(PO4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1695824.  https://www.osti.gov/servlets/purl/1695824. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1695824,

  title        = {Materials Data on K3In(PO4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K3In(PO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.27 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.24 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.75–2.89 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.70–2.93 Å. In the fifth K1+ site, K1+ is bonded in a 8-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.69–2.82 Å. In the sixth K1+ site, K1+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.54–3.26 Å. In the seventh K1+ site, K1+ is bonded in a 7-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.68–2.85 Å. In the eighth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.64–2.80 Å. In the ninth K1+ site, K1+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (2.55 Å) and one longer (3.01 Å) K–O bond lengths. In the tenth K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.67–2.87 Å. In the eleventh K1+ site, K1+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.61–3.42 Å. In the twelfth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.63–3.37 Å. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.14–2.28 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.14–2.28 Å. In the third In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.14–2.28 Å. In the fourth In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.14–2.30 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra and an edgeedge with one InO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra and an edgeedge with one InO6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra and an edgeedge with one InO6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra and an edgeedge with one InO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three InO6 octahedra. The corner-sharing octahedra tilt angles range from 34–48°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three InO6 octahedra. The corner-sharing octahedra tilt angles range from 33–47°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three InO6 octahedra. The corner-sharing octahedra tilt angles range from 32–47°. There is one shorter (1.53 Å) and three longer (1.56 Å) P–O bond length. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three InO6 octahedra. The corner-sharing octahedra tilt angles range from 33–47°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one In3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one In3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one In3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one In3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one In3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one In3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one In3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one In3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one In3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one In3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one In3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one In3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one In3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one In3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one In3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one In3+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one In3+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one In3+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one In3+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one In3+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one In3+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one In3+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one In3+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one In3+, and one P5+ atom.},

  doi          = {10.17188/1695824},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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