Materials Data on K2B10H13O2 by Materials Project

doi:10.17188/1285972

Title: Materials Data on K2B10H13O2 by Materials Project

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Abstract

K2B10H13O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to six H and one O atom. There are a spread of K–H bond distances ranging from 2.73–2.92 Å. The K–O bond length is 2.86 Å. In the second K site, K is bonded in a 11-coordinate geometry to nine H and two O atoms. There are a spread of K–H bond distances ranging from 2.74–3.06 Å. There are one shorter (3.04 Å) and one longer (3.25 Å) K–O bond lengths. There are ten inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.20 Å. In the second B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.21 Å. In the third B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.21 Å. In the fourth B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond lengthmore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-705494

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; K2B10H13O2; B-H-K-O

OSTI Identifier:: 1285972

DOI:: https://doi.org/10.17188/1285972

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                    The Materials Project. Materials Data on K2B10H13O2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1285972.

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                    The Materials Project. Materials Data on K2B10H13O2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1285972

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                    The Materials Project. 2020.  
"Materials Data on K2B10H13O2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1285972.  https://www.osti.gov/servlets/purl/1285972. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1285972,

  title        = {Materials Data on K2B10H13O2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K2B10H13O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to six H and one O atom. There are a spread of K–H bond distances ranging from 2.73–2.92 Å. The K–O bond length is 2.86 Å. In the second K site, K is bonded in a 11-coordinate geometry to nine H and two O atoms. There are a spread of K–H bond distances ranging from 2.74–3.06 Å. There are one shorter (3.04 Å) and one longer (3.25 Å) K–O bond lengths. There are ten inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.20 Å. In the second B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.21 Å. In the third B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.21 Å. In the fourth B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.21 Å. In the fifth B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.21 Å. In the sixth B site, B is bonded in a distorted single-bond geometry to one B and one H atom. The B–B bond length is 1.73 Å. The B–H bond length is 1.21 Å. In the seventh B site, B is bonded in a single-bond geometry to one B and one H atom. The B–B bond length is 1.73 Å. The B–H bond length is 1.22 Å. In the eighth B site, B is bonded in a distorted single-bond geometry to one B and one H atom. The B–B bond length is 1.72 Å. The B–H bond length is 1.20 Å. In the ninth B site, B is bonded in a distorted single-bond geometry to one B and one H atom. The B–B bond length is 1.72 Å. The B–H bond length is 1.21 Å. In the tenth B site, B is bonded in a 5-coordinate geometry to five B atoms. The B–B bond length is 1.69 Å. There are thirteen inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to two equivalent K and one B atom. In the second H site, H is bonded in a distorted water-like geometry to one K and one B atom. In the third H site, H is bonded in a distorted single-bond geometry to two equivalent K and one B atom. In the fourth H site, H is bonded in a single-bond geometry to one K and one B atom. In the fifth H site, H is bonded in a distorted single-bond geometry to two K and one B atom. In the sixth H site, H is bonded in a distorted single-bond geometry to two K and one B atom. In the seventh H site, H is bonded in a distorted single-bond geometry to one K and one B atom. In the eighth H site, H is bonded in a distorted single-bond geometry to two equivalent K and one B atom. In the ninth H site, H is bonded in a single-bond geometry to one K and one B atom. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twelfth H site, H is bonded in a single-bond geometry to one K and one O atom. The H–O bond length is 0.97 Å. In the thirteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are two inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two K and two H atoms. In the second O site, O is bonded in a water-like geometry to one K and two H atoms.},

  doi          = {10.17188/1285972},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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