Materials Data on KBe(H2N)3 by Materials Project

doi:10.17188/1200049

Title: Materials Data on KBe(H2N)3 by Materials Project

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Abstract

KBe(NH2)3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to three N3- and two H1+ atoms. There are a spread of K–N bond distances ranging from 2.95–3.01 Å. There are one shorter (2.86 Å) and one longer (2.98 Å) K–H bond lengths. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven N3- and six H1+ atoms. There are a spread of K–N bond distances ranging from 2.94–3.24 Å. There are a spread of K–H bond distances ranging from 2.74–3.06 Å. There are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.60 Å) and two longer (1.62 Å) Be–N bond length. In the second Be2+ site, Be2+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.61 Å) and two longer (1.62 Å) Be–N bond length. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to two K1+, one Be2+, andmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-24355

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; KBe(H2N)3; Be-H-K-N

OSTI Identifier:: 1200049

DOI:: https://doi.org/10.17188/1200049

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                    The Materials Project. Materials Data on KBe(H2N)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1200049.

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                    The Materials Project. Materials Data on KBe(H2N)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1200049

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                    The Materials Project. 2020.  
"Materials Data on KBe(H2N)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1200049.  https://www.osti.gov/servlets/purl/1200049. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1200049,

  title        = {Materials Data on KBe(H2N)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KBe(NH2)3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to three N3- and two H1+ atoms. There are a spread of K–N bond distances ranging from 2.95–3.01 Å. There are one shorter (2.86 Å) and one longer (2.98 Å) K–H bond lengths. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven N3- and six H1+ atoms. There are a spread of K–N bond distances ranging from 2.94–3.24 Å. There are a spread of K–H bond distances ranging from 2.74–3.06 Å. There are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.60 Å) and two longer (1.62 Å) Be–N bond length. In the second Be2+ site, Be2+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.61 Å) and two longer (1.62 Å) Be–N bond length. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to two K1+, one Be2+, and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to two K1+, one Be2+, and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to two equivalent K1+, one Be2+, and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one K1+, one Be2+, and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the fifth N3- site, N3- is bonded in a distorted trigonal planar geometry to two K1+, one Be2+, and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the sixth N3- site, N3- is bonded in a 3-coordinate geometry to one K1+, one Be2+, and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to two K1+ and one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one N3- atom.},

  doi          = {10.17188/1200049},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1200049

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