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Title: Materials Data on W6CCl15 by Materials Project

Abstract

W6CCl15 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one W6CCl15 sheet oriented in the (-1, 0, 2) direction. there are six inequivalent W+3.17+ sites. In the first W+3.17+ site, W+3.17+ is bonded to one C4- and four Cl1- atoms to form WCCl4 square pyramids that share corners with two WCCl5 octahedra, corners with two equivalent WCCl4 square pyramids, an edgeedge with one WCCl5 octahedra, and a faceface with one WCCl5 octahedra. The corner-sharing octahedra tilt angles range from 40–46°. The W–C bond length is 2.15 Å. There are a spread of W–Cl bond distances ranging from 2.40–2.53 Å. In the second W+3.17+ site, W+3.17+ is bonded to one C4- and four Cl1- atoms to form distorted WCCl4 square pyramids that share corners with two WCCl5 octahedra, corners with two equivalent WCCl4 square pyramids, an edgeedge with one WCCl5 octahedra, and a faceface with one WCCl5 octahedra. The corner-sharing octahedra tilt angles range from 35–44°. The W–C bond length is 2.22 Å. There are a spread of W–Cl bond distances ranging from 2.40–2.71 Å. In the third W+3.17+ site, W+3.17+ is bonded to one C4- and five Cl1- atoms to form WCCl5 octahedra thatmore » share corners with two WCCl5 octahedra, edges with two WCCl4 square pyramids, and a faceface with one WCCl5 octahedra. The corner-sharing octahedra tilt angles range from 42–48°. The W–C bond length is 2.16 Å. There are a spread of W–Cl bond distances ranging from 2.38–2.47 Å. In the fourth W+3.17+ site, W+3.17+ is bonded to one C4- and five Cl1- atoms to form WCCl5 octahedra that share a cornercorner with one WCCl5 octahedra, a cornercorner with one WCCl4 square pyramid, edges with two WCCl5 octahedra, and a faceface with one WCCl4 square pyramid. The corner-sharing octahedral tilt angles are 48°. The W–C bond length is 2.21 Å. There are a spread of W–Cl bond distances ranging from 2.41–2.45 Å. In the fifth W+3.17+ site, W+3.17+ is bonded to one C4- and five Cl1- atoms to form WCCl5 octahedra that share corners with two WCCl5 octahedra, a cornercorner with one WCCl4 square pyramid, edges with two WCCl5 octahedra, and a faceface with one WCCl4 square pyramid. The corner-sharing octahedra tilt angles range from 38–42°. The W–C bond length is 2.08 Å. There are a spread of W–Cl bond distances ranging from 2.39–2.67 Å. In the sixth W+3.17+ site, W+3.17+ is bonded to one C4- and five Cl1- atoms to form WCCl5 octahedra that share a cornercorner with one WCCl5 octahedra, corners with two WCCl4 square pyramids, edges with two WCCl5 octahedra, and a faceface with one WCCl5 octahedra. The corner-sharing octahedral tilt angles are 38°. The W–C bond length is 2.20 Å. There are a spread of W–Cl bond distances ranging from 2.40–2.56 Å. C4- is bonded in a distorted pentagonal pyramidal geometry to six W+3.17+ atoms. There are fifteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W+3.17+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W+3.17+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two W+3.17+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two W+3.17+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W+3.17+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W+3.17+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W+3.17+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W+3.17+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W+3.17+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W+3.17+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W+3.17+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W+3.17+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one W+3.17+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one W+3.17+ atom. In the fifteenth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two W+3.17+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1200705
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; W6CCl15; C-Cl-W
OSTI Identifier:
1706070
DOI:
https://doi.org/10.17188/1706070

Citation Formats

The Materials Project. Materials Data on W6CCl15 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1706070.
The Materials Project. Materials Data on W6CCl15 by Materials Project. United States. doi:https://doi.org/10.17188/1706070
The Materials Project. 2019. "Materials Data on W6CCl15 by Materials Project". United States. doi:https://doi.org/10.17188/1706070. https://www.osti.gov/servlets/purl/1706070. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1706070,
title = {Materials Data on W6CCl15 by Materials Project},
author = {The Materials Project},
abstractNote = {W6CCl15 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one W6CCl15 sheet oriented in the (-1, 0, 2) direction. there are six inequivalent W+3.17+ sites. In the first W+3.17+ site, W+3.17+ is bonded to one C4- and four Cl1- atoms to form WCCl4 square pyramids that share corners with two WCCl5 octahedra, corners with two equivalent WCCl4 square pyramids, an edgeedge with one WCCl5 octahedra, and a faceface with one WCCl5 octahedra. The corner-sharing octahedra tilt angles range from 40–46°. The W–C bond length is 2.15 Å. There are a spread of W–Cl bond distances ranging from 2.40–2.53 Å. In the second W+3.17+ site, W+3.17+ is bonded to one C4- and four Cl1- atoms to form distorted WCCl4 square pyramids that share corners with two WCCl5 octahedra, corners with two equivalent WCCl4 square pyramids, an edgeedge with one WCCl5 octahedra, and a faceface with one WCCl5 octahedra. The corner-sharing octahedra tilt angles range from 35–44°. The W–C bond length is 2.22 Å. There are a spread of W–Cl bond distances ranging from 2.40–2.71 Å. In the third W+3.17+ site, W+3.17+ is bonded to one C4- and five Cl1- atoms to form WCCl5 octahedra that share corners with two WCCl5 octahedra, edges with two WCCl4 square pyramids, and a faceface with one WCCl5 octahedra. The corner-sharing octahedra tilt angles range from 42–48°. The W–C bond length is 2.16 Å. There are a spread of W–Cl bond distances ranging from 2.38–2.47 Å. In the fourth W+3.17+ site, W+3.17+ is bonded to one C4- and five Cl1- atoms to form WCCl5 octahedra that share a cornercorner with one WCCl5 octahedra, a cornercorner with one WCCl4 square pyramid, edges with two WCCl5 octahedra, and a faceface with one WCCl4 square pyramid. The corner-sharing octahedral tilt angles are 48°. The W–C bond length is 2.21 Å. There are a spread of W–Cl bond distances ranging from 2.41–2.45 Å. In the fifth W+3.17+ site, W+3.17+ is bonded to one C4- and five Cl1- atoms to form WCCl5 octahedra that share corners with two WCCl5 octahedra, a cornercorner with one WCCl4 square pyramid, edges with two WCCl5 octahedra, and a faceface with one WCCl4 square pyramid. The corner-sharing octahedra tilt angles range from 38–42°. The W–C bond length is 2.08 Å. There are a spread of W–Cl bond distances ranging from 2.39–2.67 Å. In the sixth W+3.17+ site, W+3.17+ is bonded to one C4- and five Cl1- atoms to form WCCl5 octahedra that share a cornercorner with one WCCl5 octahedra, corners with two WCCl4 square pyramids, edges with two WCCl5 octahedra, and a faceface with one WCCl5 octahedra. The corner-sharing octahedral tilt angles are 38°. The W–C bond length is 2.20 Å. There are a spread of W–Cl bond distances ranging from 2.40–2.56 Å. C4- is bonded in a distorted pentagonal pyramidal geometry to six W+3.17+ atoms. There are fifteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W+3.17+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W+3.17+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two W+3.17+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two W+3.17+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W+3.17+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W+3.17+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W+3.17+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W+3.17+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W+3.17+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W+3.17+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W+3.17+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W+3.17+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one W+3.17+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one W+3.17+ atom. In the fifteenth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two W+3.17+ atoms.},
doi = {10.17188/1706070},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}