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DOE OSTI2020

Materials Data on WCl6 by Materials Project

WCl6 crystallizes in the trigonal P-3m1 space group. The structure is zero-dimensional and consists of three tungsten(vi) chloride molecules. W6+ is bonded in an octahedral geometry to six Cl1- atoms. All W–Cl bond lengths are 2.31 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on WCl6 by Materials Project

WCl6 is Copper structured and crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three tungsten(vi) chloride molecules. W6+ is bonded in an octahedral geometry to six equivalent Cl1- atoms. All W–Cl bond lengths are 2.31 Å. Cl1- is bonded in a single-bond geometry to one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3W3Cl13 by Materials Project

Na3W3Cl13 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Na3W3Cl13 sheets oriented in the (0, 1, 0) direction. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.96–3.05 Å. In the second Na1+ site, Na1+ is bonded to six Cl1- atoms to form distorted NaCl6 pentagonal pyramids that share corners with three equivalent NaCl6 pentagonal pyramids and edges with three WCl6 octahedra. There are a spread of Na–Cl bond distances ranging from 2.84–2.98 Å. In the third Na1+ site, Na1+ is bonded to six Cl1- atoms to form distorted NaCl6 pentagonal pyramids that share corners with three equivalent NaCl6 pentagonal pyramids and edges with three WCl6 octahedra. There are a spread of Na–Cl bond distances ranging from 2.82–2.97 Å. There are three inequivalent W+3.33+ sites. In the first W+3.33+ site, W+3.33+ is bonded to six Cl1- atoms to form WCl6 octahedra that share edges with two WCl6 octahedra and edges with two NaCl6 pentagonal pyramids. There are a spread of W–Cl bond distances ranging from 2.40–2.50 Å. In the second W+3.33+ site, W+3.33+ is bonded to six Cl1- atoms to form WCl6 octahedra that share edges with two WCl6 octahedra and edges with two NaCl6 pentagonal pyramids. There are a spread of W–Cl bond distances ranging from 2.40–2.49 Å. In the third W+3.33+ site, W+3.33+ is bonded to six Cl1- atoms to form WCl6 octahedra that share edges with two WCl6 octahedra and edges with two NaCl6 pentagonal pyramids. There are a spread of W–Cl bond distances ranging from 2.39–2.51 Å. There are thirteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one W+3.33+ atom. In the second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two Na1+ and one W+3.33+ atom. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one W+3.33+ atom. In the fourth Cl1- site, Cl1- is bonded to three Na1+ and one W+3.33+ atom to form a mixture of distorted corner and edge-sharing ClNa3W tetrahedra. In the fifth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one W+3.33+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two Na1+ and one W+3.33+ atom. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three W+3.33+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and 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. In the eleventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W+3.33+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two Na1+ and one W+3.33+ atom. In the thirteenth Cl1- site, Cl1- is bonded to three Na1+ and one W+3.33+ atom to form a mixture of distorted corner and edge-sharing ClNa3W tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeWCl5 by Materials Project

WFeCl5 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two WFeCl5 sheets oriented in the (0, 0, 1) direction. there are two inequivalent W2+ sites. In the first W2+ site, W2+ is bonded to six Cl1- atoms to form WCl6 octahedra that share an edgeedge with one WCl6 octahedra and edges with three FeCl6 octahedra. There are a spread of W–Cl bond distances ranging from 2.38–2.54 Å. In the second W2+ site, W2+ is bonded to six Cl1- atoms to form WCl6 octahedra that share an edgeedge with one WCl6 octahedra and edges with three FeCl6 octahedra. There are a spread of W–Cl bond distances ranging from 2.37–2.54 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six Cl1- atoms to form FeCl6 octahedra that share edges with two equivalent FeCl6 octahedra and edges with three WCl6 octahedra. There are a spread of Fe–Cl bond distances ranging from 2.42–2.53 Å. In the second Fe3+ site, Fe3+ is bonded to six Cl1- atoms to form FeCl6 octahedra that share edges with two equivalent FeCl6 octahedra and edges with three WCl6 octahedra. There are a spread of Fe–Cl bond distances ranging from 2.40–2.54 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one W2+ and two Fe3+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W2+ atoms. In the third Cl1- site, Cl1- is bonded in a water-like geometry to one W2+ and one Fe3+ atom. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to one W2+ and one Fe3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one W2+ and two Fe3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Cs3W2Cl9 by Materials Project

Cs3W2Cl9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with nine CsCl12 cuboctahedra, corners with three equivalent WCl6 octahedra, faces with seven CsCl12 cuboctahedra, and faces with four equivalent WCl6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Cs–Cl bond distances ranging from 3.68–3.96 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with six equivalent WCl6 octahedra. There are six shorter (3.65 Å) and six longer (3.78 Å) Cs–Cl bond lengths. W3+ is bonded to six Cl1- atoms to form WCl6 octahedra that share corners with three equivalent CsCl12 cuboctahedra, faces with seven CsCl12 cuboctahedra, and a faceface with one WCl6 octahedra. There are three shorter (2.42 Å) and three longer (2.50 Å) W–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Cs1+ and two equivalent W3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one W3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Co(WCl5)2 by Materials Project

Co(WCl5)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Co(WCl5)2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent W4+ sites. In the first W4+ site, W4+ is bonded to six Cl1- atoms to form WCl6 octahedra that share an edgeedge with one WCl6 octahedra and edges with two equivalent CoCl6 octahedra. There are four shorter (2.38 Å) and two longer (2.45 Å) W–Cl bond lengths. In the second W4+ site, W4+ is bonded to six Cl1- atoms to form WCl6 octahedra that share an edgeedge with one WCl6 octahedra and an edgeedge with one CoCl6 octahedra. There are a spread of W–Cl bond distances ranging from 2.31–2.47 Å. Co2+ is bonded to six Cl1- atoms to form CoCl6 octahedra that share edges with three WCl6 octahedra. There are a spread of Co–Cl bond distances ranging from 2.41–2.48 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W4+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to one W4+ and one Co2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one W4+ atom. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to one W4+ and one Co2+ atom. In the fifth Cl1- site, Cl1- is bonded in an L-shaped geometry to one W4+ and one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsWCl6 by Materials Project

CsWCl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with four equivalent CsCl12 cuboctahedra, corners with two equivalent WCl6 octahedra, edges with four equivalent CsCl12 cuboctahedra, edges with two equivalent WCl6 octahedra, and faces with two equivalent WCl6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Cs–Cl bond distances ranging from 3.74–3.87 Å. W5+ is bonded to six Cl1- atoms to form WCl6 octahedra that share corners with two equivalent CsCl12 cuboctahedra, edges with two equivalent CsCl12 cuboctahedra, and faces with two equivalent CsCl12 cuboctahedra. All W–Cl bond lengths are 2.35 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one W5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one W5+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one W5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiWCl6 by Materials Project

LiWCl6 crystallizes in the trigonal R3 space group. The structure is two-dimensional and consists of three LiWCl6 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share edges with three equivalent LiCl6 octahedra and edges with three equivalent WCl6 octahedra. There are three shorter (2.54 Å) and three longer (2.61 Å) Li–Cl bond lengths. In the second Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share an edgeedge with one LiCl6 octahedra and edges with three WCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.55–2.58 Å. There are two inequivalent W5+ sites. In the first W5+ site, W5+ is bonded to six Cl1- atoms to form WCl6 octahedra that share edges with three LiCl6 octahedra. There are a spread of W–Cl bond distances ranging from 2.27–2.45 Å. In the second W5+ site, W5+ is bonded to six Cl1- atoms to form WCl6 octahedra that share edges with three equivalent LiCl6 octahedra. All W–Cl bond lengths are 2.35 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Li1+ and one W5+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to one Li1+ and one W5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one W5+ atom. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to one Li1+ and one W5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one W5+ atom. In the sixth Cl1- site, Cl1- is bonded in a water-like geometry to one Li1+ and one W5+ atom. In the seventh Cl1- site, Cl1- is bonded in a water-like geometry to one Li1+ and one W5+ atom. In the eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Li1+ and one W5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KWCl6 by Materials Project

KWCl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded to twelve Cl1- atoms to form KCl12 cuboctahedra that share corners with four equivalent KCl12 cuboctahedra, corners with two equivalent WCl6 octahedra, edges with four equivalent KCl12 cuboctahedra, edges with two equivalent WCl6 octahedra, and faces with two equivalent WCl6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of K–Cl bond distances ranging from 3.56–3.70 Å. W5+ is bonded to six Cl1- atoms to form WCl6 octahedra that share corners with two equivalent KCl12 cuboctahedra, edges with two equivalent KCl12 cuboctahedra, and faces with two equivalent KCl12 cuboctahedra. All W–Cl bond lengths are 2.34 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one W5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one W5+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one W5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbWCl6 by Materials Project

RbWCl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with four equivalent RbCl12 cuboctahedra, corners with two equivalent WCl6 octahedra, edges with four equivalent RbCl12 cuboctahedra, edges with two equivalent WCl6 octahedra, and faces with two equivalent WCl6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Rb–Cl bond distances ranging from 3.60–3.73 Å. W5+ is bonded to six Cl1- atoms to form WCl6 octahedra that share corners with two equivalent RbCl12 cuboctahedra, edges with two equivalent RbCl12 cuboctahedra, and faces with two equivalent RbCl12 cuboctahedra. All W–Cl bond lengths are 2.35 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one W5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one W5+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one W5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn2W3Cl14 by Materials Project

W3Sn2Cl14 crystallizes in the hexagonal P6_3 space group. The structure is two-dimensional and consists of two W3Sn2Cl14 sheets oriented in the (0, 0, 1) direction. W+3.33+ is bonded to six Cl1- atoms to form WCl6 octahedra that share a cornercorner with one SnCl4 trigonal pyramid and edges with two equivalent WCl6 octahedra. There are a spread of W–Cl bond distances ranging from 2.41–2.50 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are three shorter (2.72 Å) and three longer (3.13 Å) Sn–Cl bond lengths. In the second Sn2+ site, Sn2+ is bonded to four Cl1- atoms to form distorted SnCl4 trigonal pyramids that share corners with three equivalent WCl6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are one shorter (2.42 Å) and three longer (3.06 Å) Sn–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn2+ atom. In the second Cl1- site, Cl1- is bonded in a 12-coordinate geometry to three equivalent W+3.33+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+3.33+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one W+3.33+ and one Sn2+ atom. In the fifth Cl1- site, Cl1- is bonded in a water-like geometry to one W+3.33+ and one Sn2+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one W+3.33+ and one Sn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on WCl5 by Materials Project

WCl5 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of six WCl5 clusters. In two of the WCl5 clusters, W5+ is bonded to six Cl1- atoms to form edge-sharing WCl6 octahedra. There are four shorter (2.28 Å) and two longer (2.54 Å) W–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one W5+ atom. The Cl–W bond length is 2.28 Å. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent W5+ atoms. Both Cl–W bond lengths are 2.54 Å. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one W5+ atom. The Cl–W bond length is 2.28 Å. In four of the WCl5 clusters, W5+ is bonded to six Cl1- atoms to form edge-sharing WCl6 octahedra. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one W5+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent W5+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one W5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one W5+ atom. In the fifth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent W5+ atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one W5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2WCl6 by Materials Project

WTl2Cl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. W4+ is bonded to six equivalent Cl1- atoms to form WCl6 octahedra that share faces with eight equivalent TlCl12 cuboctahedra. All W–Cl bond lengths are 2.39 Å. Tl1+ is bonded to twelve equivalent Cl1- atoms to form TlCl12 cuboctahedra that share corners with twelve equivalent TlCl12 cuboctahedra, faces with six equivalent TlCl12 cuboctahedra, and faces with four equivalent WCl6 octahedra. All Tl–Cl bond lengths are 3.56 Å. Cl1- is bonded in a distorted single-bond geometry to one W4+ and four equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2WCl6 by Materials Project

Rb2WCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, and faces with four equivalent WCl6 octahedra. All Rb–Cl bond lengths are 3.63 Å. W4+ is bonded to six equivalent Cl1- atoms to form WCl6 octahedra that share faces with eight equivalent RbCl12 cuboctahedra. All W–Cl bond lengths are 2.40 Å. Cl1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one W4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2WCl6 by Materials Project

Cs2WCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with four equivalent WCl6 octahedra. All Cs–Cl bond lengths are 3.75 Å. W4+ is bonded to six equivalent Cl1- atoms to form WCl6 octahedra that share faces with eight equivalent CsCl12 cuboctahedra. All W–Cl bond lengths are 2.40 Å. Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one W4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2WCl6 by Materials Project

K2WCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, and faces with four equivalent WCl6 octahedra. All K–Cl bond lengths are 3.54 Å. W4+ is bonded to six equivalent Cl1- atoms to form WCl6 octahedra that share faces with eight equivalent KCl12 cuboctahedra. All W–Cl bond lengths are 2.39 Å. Cl1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one W4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeWCl9 by Materials Project

WTeCl9 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one WTeCl9 ribbon oriented in the (1, 0, 0) direction. W5+ is bonded to six Cl1- atoms to form WCl6 octahedra that share corners with three equivalent TeCl6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of W–Cl bond distances ranging from 2.28–2.43 Å. Te4+ is bonded to six Cl1- atoms to form distorted TeCl6 octahedra that share corners with three equivalent WCl6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Te–Cl bond distances ranging from 2.33–3.22 Å. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one W5+ and one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one W5+ and one Te4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one W5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one W5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one W5+ and one Te4+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one W5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3W2Cl9 by Materials Project

K3W2Cl9 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are three shorter (3.24 Å) and six longer (3.44 Å) K–Cl bond lengths. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.31–3.63 Å. W3+ is bonded to six Cl1- atoms to form face-sharing WCl6 octahedra. There are three shorter (2.42 Å) and three longer (2.54 Å) W–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted see-saw-like geometry to three K1+ and one W3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three K1+ and two equivalent W3+ atoms.

36 MATERIALS SCIENCE↗