Materials Data on Sn2PH32C11N3Cl2O by Materials Project

doi:10.17188/1708340

Title: Materials Data on Sn2PH32C11N3Cl2O by Materials Project

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Abstract

Sn2C11PN3H32OCl2 is gamma nitrogen structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four Sn2C11PN3H32OCl2 clusters. there are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to three C+2.55-, one O2-, and one Cl1- atom to form SnC3ClO trigonal bipyramids that share a cornercorner with one PN3O tetrahedra and a cornercorner with one SnC3Cl trigonal pyramid. All Sn–C bond lengths are 2.15 Å. The Sn–O bond length is 2.48 Å. The Sn–Cl bond length is 2.59 Å. In the second Sn2+ site, Sn2+ is bonded to three C+2.55- and one Cl1- atom to form distorted corner-sharing SnC3Cl trigonal pyramids. There are two shorter (2.15 Å) and one longer (2.16 Å) Sn–C bond lengths. The Sn–Cl bond length is 2.48 Å. There are six inequivalent C+2.55- sites. In the first C+2.55- site, C+2.55- is bonded in a distorted tetrahedral geometry to two Sn2+ and two equivalent H1+ atoms. Both C–H bond lengths are 1.10 Å. In the second C+2.55- site, C+2.55- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one PN3O tetrahedra. Themore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1196439

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; Sn2PH32C11N3Cl2O; C-Cl-H-N-O-P-Sn

OSTI Identifier:: 1708340

DOI:: https://doi.org/10.17188/1708340

Citation Formats


                    The Materials Project. Materials Data on Sn2PH32C11N3Cl2O by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1708340.

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                    The Materials Project. Materials Data on Sn2PH32C11N3Cl2O by Materials Project.  United States.  doi:https://doi.org/10.17188/1708340

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                    The Materials Project. 2019.  
"Materials Data on Sn2PH32C11N3Cl2O by Materials Project".  United States.  doi:https://doi.org/10.17188/1708340.  https://www.osti.gov/servlets/purl/1708340. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1708340,

  title        = {Materials Data on Sn2PH32C11N3Cl2O by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sn2C11PN3H32OCl2 is gamma nitrogen structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four Sn2C11PN3H32OCl2 clusters. there are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to three C+2.55-, one O2-, and one Cl1- atom to form SnC3ClO trigonal bipyramids that share a cornercorner with one PN3O tetrahedra and a cornercorner with one SnC3Cl trigonal pyramid. All Sn–C bond lengths are 2.15 Å. The Sn–O bond length is 2.48 Å. The Sn–Cl bond length is 2.59 Å. In the second Sn2+ site, Sn2+ is bonded to three C+2.55- and one Cl1- atom to form distorted corner-sharing SnC3Cl trigonal pyramids. There are two shorter (2.15 Å) and one longer (2.16 Å) Sn–C bond lengths. The Sn–Cl bond length is 2.48 Å. There are six inequivalent C+2.55- sites. In the first C+2.55- site, C+2.55- is bonded in a distorted tetrahedral geometry to two Sn2+ and two equivalent H1+ atoms. Both C–H bond lengths are 1.10 Å. In the second C+2.55- site, C+2.55- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one PN3O tetrahedra. The C–N bond length is 1.46 Å. There are a spread of C–H bond distances ranging from 1.09–1.11 Å. In the third C+2.55- site, C+2.55- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one PN3O tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fourth C+2.55- site, C+2.55- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one PN3O tetrahedra. The C–N bond length is 1.46 Å. All C–H bond lengths are 1.10 Å. In the fifth C+2.55- site, C+2.55- is bonded in a distorted trigonal non-coplanar geometry to one Sn2+ and three H1+ atoms. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the sixth C+2.55- site, C+2.55- is bonded in a distorted trigonal non-coplanar geometry to one Sn2+ and three H1+ atoms. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. P5+ is bonded to three N3- and one O2- atom to form PN3O tetrahedra that share corners with six CH3N tetrahedra and a cornercorner with one SnC3ClO trigonal bipyramid. There is one shorter (1.65 Å) and two longer (1.67 Å) P–N bond length. The P–O bond length is 1.52 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two C+2.55- and one P5+ atom. In the second N3- site, N3- is bonded in a trigonal planar geometry to two equivalent C+2.55- and one P5+ atom. There are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.55- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.55- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.55- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.55- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.55- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.55- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.55- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.55- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.55- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.55- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.55- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.55- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.55- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.55- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.55- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.55- atom. O2- is bonded in a distorted single-bond geometry to one Sn2+ and one P5+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sn2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn2+ atom.},

  doi          = {10.17188/1708340},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1708340

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