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All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Materials Data on W2CCl8 by Materials Project

W2CCl8 crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of four W2CCl8 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to one C4- and five Cl1- atoms to form a mixture of corner and face-sharing WCCl5 octahedra. The corner-sharing octahedral tilt angles are 49°. The W–C bond length is 1.98 Å. There are a spread of W–Cl bond distances ranging from 2.28–2.62 Å. In the second W6+ site, W6+ is bonded to one C4- and five Cl1- atoms to form a mixture of corner and face-sharing WCCl5 octahedra. The corner-sharing octahedral tilt angles are 49°. The W–C bond length is 1.97 Å. There are a spread of W–Cl bond distances ranging from 2.28–2.62 Å. C4- is bonded in a 3-coordinate geometry to two W6+ and one Cl1- atom. The C–Cl bond length is 1.66 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W6+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W6+ atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one C4- atom. In the seventh Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two W6+ atoms. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on W6CCl18 by Materials Project

W6CCl18 is Magnesium structured and crystallizes in the hexagonal P-62c space group. The structure is zero-dimensional and consists of two W6CCl18 clusters. W+3.67+ is bonded to one C4- and five Cl1- atoms to form a mixture of face, edge, and corner-sharing WCCl5 octahedra. The corner-sharing octahedral tilt angles are 43°. The W–C bond length is 2.17 Å. There are three shorter (2.40 Å) and two longer (2.44 Å) W–Cl bond lengths. C4- is bonded in a distorted pentagonal pyramidal geometry to six equivalent W+3.67+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one W+3.67+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+3.67+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+3.67+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+3.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on W6CCl16 by Materials Project

W6CCl16 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two W6CCl16 sheets oriented in the (0, 0, 1) direction. there are four inequivalent W+3.33+ sites. In the first W+3.33+ site, W+3.33+ is bonded to one C4- and five Cl1- atoms to form a mixture of corner, edge, and face-sharing WCCl5 octahedra. The corner-sharing octahedra tilt angles range from 37–42°. The W–C bond length is 2.15 Å. There are a spread of W–Cl bond distances ranging from 2.40–2.61 Å. In the second W+3.33+ site, W+3.33+ is bonded to one C4- and five Cl1- atoms to form a mixture of corner, edge, and face-sharing WCCl5 octahedra. The corner-sharing octahedra tilt angles range from 37–42°. The W–C bond length is 2.15 Å. There are a spread of W–Cl bond distances ranging from 2.40–2.64 Å. In the third W+3.33+ site, W+3.33+ is bonded to one C4- and five Cl1- atoms to form a mixture of corner, edge, and face-sharing WCCl5 octahedra. The corner-sharing octahedral tilt angles are 42°. The W–C bond length is 2.20 Å. There are a spread of W–Cl bond distances ranging from 2.40–2.46 Å. In the fourth W+3.33+ site, W+3.33+ is bonded to one C4- and five Cl1- atoms to form a mixture of corner, edge, and face-sharing WCCl5 octahedra. The corner-sharing octahedral tilt angles are 42°. The W–C bond length is 2.20 Å. There are a spread of W–Cl bond distances ranging from 2.41–2.47 Å. C4- is bonded in a distorted pentagonal pyramidal geometry to six W+3.33+ atoms. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W+3.33+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+3.33+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one W+3.33+ atom. In the fourth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two W+3.33+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W+3.33+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W+3.33+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+3.33+ atoms. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one W+3.33+ atom. In the ninth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W+3.33+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on W6CCl15 by Materials Project

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.

36 MATERIALS SCIENCE↗