Materials Data on Ca3(GeP2)2 by Materials Project

doi:10.17188/1192712

Title: Materials Data on Ca3(GeP2)2 by Materials Project

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Abstract

Ca3(GeP2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six P3- atoms to form a mixture of corner and edge-sharing CaP6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Ca–P bond distances ranging from 2.91–3.03 Å. In the second Ca2+ site, Ca2+ is bonded to six P3- atoms to form a mixture of corner and edge-sharing CaP6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Ca–P bond distances ranging from 2.93–3.10 Å. In the third Ca2+ site, Ca2+ is bonded to six P3- atoms to form a mixture of corner and edge-sharing CaP6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Ca–P bond distances ranging from 2.93–3.06 Å. There are two inequivalent Ge3+ sites. In the first Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are a spread of Ge–P bond distances ranging from 2.31–2.41 Å. In the second Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are one shortermore »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-17817

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; Ca3(GeP2)2; Ca-Ge-P

OSTI Identifier:: 1192712

DOI:: https://doi.org/10.17188/1192712

Citation Formats


                    The Materials Project. Materials Data on Ca3(GeP2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1192712.

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                    The Materials Project. Materials Data on Ca3(GeP2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1192712

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                    The Materials Project. 2020.  
"Materials Data on Ca3(GeP2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1192712.  https://www.osti.gov/servlets/purl/1192712. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1192712,

  title        = {Materials Data on Ca3(GeP2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca3(GeP2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six P3- atoms to form a mixture of corner and edge-sharing CaP6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Ca–P bond distances ranging from 2.91–3.03 Å. In the second Ca2+ site, Ca2+ is bonded to six P3- atoms to form a mixture of corner and edge-sharing CaP6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Ca–P bond distances ranging from 2.93–3.10 Å. In the third Ca2+ site, Ca2+ is bonded to six P3- atoms to form a mixture of corner and edge-sharing CaP6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Ca–P bond distances ranging from 2.93–3.06 Å. There are two inequivalent Ge3+ sites. In the first Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are a spread of Ge–P bond distances ranging from 2.31–2.41 Å. In the second Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.36 Å) and two longer (2.38 Å) Ge–P bond lengths. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded to five Ca2+ and one Ge3+ atom to form a mixture of corner and edge-sharing PCa5Ge octahedra. The corner-sharing octahedra tilt angles range from 3–91°. In the second P3- site, P3- is bonded to four Ca2+ and two Ge3+ atoms to form a mixture of corner and edge-sharing PCa4Ge2 octahedra. The corner-sharing octahedra tilt angles range from 5–92°. In the third P3- site, P3- is bonded to four Ca2+ and two equivalent Ge3+ atoms to form PCa4Ge2 octahedra that share corners with eight PCa5Ge octahedra and edges with eight PCa4Ge2 octahedra. The corner-sharing octahedra tilt angles range from 6–91°. In the fourth P3- site, P3- is bonded to five Ca2+ and one Ge3+ atom to form a mixture of corner and edge-sharing PCa5Ge octahedra. The corner-sharing octahedra tilt angles range from 3–86°.},

  doi          = {10.17188/1192712},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1192712

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