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DOE OSTI2020

Materials Data on Ba6Mn4Si12Cl3O34 by Materials Project

Ba6Mn4Si12O34Cl3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven O2- and two Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.86–3.40 Å. There are one shorter (2.98 Å) and one longer (3.31 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to seven O2- and two Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.29 Å. There are one shorter (3.07 Å) and one longer (3.69 Å) Ba–Cl bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to ten O2- and two equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.39 Å. Both Ba–Cl bond lengths are 3.60 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to ten O2- and two equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.46 Å. Both Ba–Cl bond lengths are 3.50 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Ba–O bond distances ranging from 2.68–3.23 Å. The Ba–Cl bond length is 3.02 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to six O2- and two Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.20 Å. There are one shorter (2.98 Å) and one longer (3.22 Å) Ba–Cl bond lengths. There are four inequivalent Mn+2.75+ sites. In the first Mn+2.75+ site, Mn+2.75+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with five SiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.00–2.13 Å. In the second Mn+2.75+ site, Mn+2.75+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with five SiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.13 Å. In the third Mn+2.75+ site, Mn+2.75+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with seven SiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.62 Å. In the fourth Mn+2.75+ site, Mn+2.75+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with seven SiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.64 Å. There are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one MnO5 square pyramid, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one MnO5 square pyramid, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one MnO5 square pyramid, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one MnO5 square pyramid, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one MnO5 square pyramid, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one MnO5 square pyramid, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MnO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–74°. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MnO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–73°. There are a spread of Si–O bond distances ranging from 1.58–1.66 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one Mn+2.75+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Mn+2.75+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Mn+2.75+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Mn+2.75+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Mn+2.75+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Mn+2.75+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mn+2.75+ and two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn+2.75+ and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Mn+2.75+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Mn+2.75+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Mn+2.75+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Mn+2.75+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a linear geometry to one Ba2+ and two equivalent Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the nineteenth O2- site, O2- is bonded in a linear geometry to one Ba2+ and two equivalent Si4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two equivalent Si4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one Mn+2.75+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Mn+2.75+, and one Si4+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Ba2+ atoms. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Ba2+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to five Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5Ca5P6(ClO12)2 by Materials Project

Sr5Ca5P6(O12Cl)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.10 Å. Both Sr–Cl bond lengths are 3.05 Å. In the second Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.09 Å. Both Sr–Cl bond lengths are 3.05 Å. In the third Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.11 Å. Both Sr–Cl bond lengths are 3.09 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.09 Å. Both Sr–Cl bond lengths are 3.06 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.11 Å. Both Sr–Cl bond lengths are 3.05 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.47–2.89 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.47–2.86 Å. In the third Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.57 Å. Both Ca–Cl bond lengths are 3.09 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two equivalent Ca2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two equivalent Ca2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two equivalent Ca2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two equivalent Ca2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two equivalent Ca2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two Ca2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Ca2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Ca2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Ca2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Ca2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two Ca2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded to one Sr2+, two equivalent Ca2+, and one P5+ atom to form distorted OSrCa2P tetrahedra that share corners with two equivalent ClSr5Ca octahedra and an edgeedge with one OSrCa2P tetrahedra. The corner-sharing octahedral tilt angles are 44°. In the fourteenth O2- site, O2- is bonded to one Sr2+, two equivalent Ca2+, and one P5+ atom to form distorted OSrCa2P tetrahedra that share corners with two equivalent ClSr5Ca octahedra and an edgeedge with one OSrCa2P tetrahedra. The corner-sharing octahedral tilt angles are 43°. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded to one Sr2+, two equivalent Ca2+, and one P5+ atom to form distorted OSrCa2P tetrahedra that share corners with two equivalent ClSr5Ca octahedra and edges with two OSrCa2P tetrahedra. The corner-sharing octahedral tilt angles are 44°. In the seventeenth O2- site, O2- is bonded to one Sr2+, two equivalent Ca2+, and one P5+ atom to form distorted OSrCa2P tetrahedra that share corners with two equivalent ClSr5Ca octahedra and edges with two OSrCa2P tetrahedra. The corner-sharing octahedral tilt angles are 45°. In the eighteenth O2- site, O2- is bonded to one Sr2+, two equivalent Ca2+, and one P5+ atom to form distorted OSrCa2P tetrahedra that share corners with two equivalent ClSr5Ca octahedra and edges with two OSrCa2P tetrahedra. The corner-sharing octahedral tilt angles are 44°. Cl1- is bonded to five Sr2+ and one Ca2+ atom to form distorted ClSr5Ca octahedra that share corners with five OSrCa2P tetrahedra and faces with two equivalent ClSr5Ca octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Re6Se8(Cl3O)2 by Materials Project

Cs3Re6Se8(OCl3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to five Se2-, one O2-, and five Cl1- atoms. There are a spread of Cs–Se bond distances ranging from 3.70–4.03 Å. The Cs–O bond length is 3.18 Å. There are a spread of Cs–Cl bond distances ranging from 3.55–4.04 Å. In the second Cs1+ site, Cs1+ is bonded to six Se2-, two equivalent O2-, and four Cl1- atoms to form distorted CsSe6Cl4O2 cuboctahedra that share corners with eight ReSe4Cl square pyramids, edges with four ReSe4Cl square pyramids, and faces with two equivalent ReSe4Cl square pyramids. There are a spread of Cs–Se bond distances ranging from 3.98–4.10 Å. Both Cs–O bond lengths are 3.59 Å. There are two shorter (3.46 Å) and two longer (3.62 Å) Cs–Cl bond lengths. There are three inequivalent Re+3.83+ sites. In the first Re+3.83+ site, Re+3.83+ is bonded to four Se2- and one Cl1- atom to form ReSe4Cl square pyramids that share corners with two equivalent CsSe6Cl4O2 cuboctahedra, an edgeedge with one CsSe6Cl4O2 cuboctahedra, and edges with four ReSe4Cl square pyramids. There are two shorter (2.51 Å) and two longer (2.54 Å) Re–Se bond lengths. The Re–Cl bond length is 2.45 Å. In the second Re+3.83+ site, Re+3.83+ is bonded to four Se2- and one Cl1- atom to form ReSe4Cl square pyramids that share a cornercorner with one CsSe6Cl4O2 cuboctahedra, an edgeedge with one CsSe6Cl4O2 cuboctahedra, and edges with four ReSe4Cl square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.58 Å. The Re–Cl bond length is 2.42 Å. In the third Re+3.83+ site, Re+3.83+ is bonded to four Se2- and one Cl1- atom to form ReSe4Cl square pyramids that share a cornercorner with one CsSe6Cl4O2 cuboctahedra, edges with four ReSe4Cl square pyramids, and a faceface with one CsSe6Cl4O2 cuboctahedra. There are a spread of Re–Se bond distances ranging from 2.55–2.57 Å. The Re–Cl bond length is 2.43 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two Cs1+, three Re+3.83+, and one O2- atom. The Se–O bond length is 3.72 Å. In the second Se2- site, Se2- is bonded in a 9-coordinate geometry to two equivalent Cs1+ and three Re+3.83+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two Cs1+ and three Re+3.83+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Cs1+ and three Re+3.83+ atoms. O2- is bonded in a 1-coordinate geometry to two Cs1+, one Se2-, and three Cl1- atoms. There are a spread of O–Cl bond distances ranging from 3.12–3.60 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cs1+ and one Re+3.83+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one Re+3.83+, and two equivalent O2- atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Cs1+, one Re+3.83+, and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Cu3Cl8O by Materials Project

Cs3Cu3OCl8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to nine Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.42–3.99 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.42–4.01 Å. In the third Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.46–3.92 Å. There are three inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded in a 6-coordinate geometry to one O2- and five Cl1- atoms. The Cu–O bond length is 1.90 Å. There are a spread of Cu–Cl bond distances ranging from 2.25–2.89 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded in a 6-coordinate geometry to one O2- and five Cl1- atoms. The Cu–O bond length is 1.93 Å. There are a spread of Cu–Cl bond distances ranging from 2.27–3.01 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded in a 4-coordinate geometry to one O2- and five Cl1- atoms. The Cu–O bond length is 1.91 Å. There are a spread of Cu–Cl bond distances ranging from 2.24–3.03 Å. O2- is bonded in a trigonal non-coplanar geometry to three Cu+2.33+ atoms. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to five Cs1+ and one Cu+2.33+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cs1+ and two Cu+2.33+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Cs1+ and two Cu+2.33+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cs1+ and two Cu+2.33+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Cu+2.33+ atom. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and two Cu+2.33+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cs1+ and three Cu+2.33+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cs1+ and two Cu+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnBi12W2(ClO8)3 by Materials Project

W2MnBi12(O8Cl)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of W–O bond distances ranging from 1.88–2.01 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of W–O bond distances ranging from 1.85–2.04 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Mn–O bond distances ranging from 1.94–2.11 Å. There are ten inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. All Bi–O bond lengths are 2.25 Å. There are a spread of Bi–Cl bond distances ranging from 3.42–3.55 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. There are two shorter (2.24 Å) and two longer (2.27 Å) Bi–O bond lengths. There are a spread of Bi–Cl bond distances ranging from 3.43–3.52 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. There are two shorter (2.22 Å) and two longer (2.28 Å) Bi–O bond lengths. There are a spread of Bi–Cl bond distances ranging from 3.37–3.53 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. There are two shorter (2.22 Å) and two longer (2.28 Å) Bi–O bond lengths. There are a spread of Bi–Cl bond distances ranging from 3.39–3.52 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. All Bi–O bond lengths are 2.25 Å. There are a spread of Bi–Cl bond distances ranging from 3.41–3.56 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. There are two shorter (2.24 Å) and two longer (2.27 Å) Bi–O bond lengths. There are a spread of Bi–Cl bond distances ranging from 3.42–3.53 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to three O2- atoms. There are one shorter (2.19 Å) and two longer (2.25 Å) Bi–O bond lengths. In the eighth Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–3.02 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.89 Å. In the tenth Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to three O2- atoms. There are one shorter (2.19 Å) and two longer (2.25 Å) Bi–O bond lengths. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two W6+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one W6+ and one Mn3+ atom. In the third O2- site, O2- is bonded in a linear geometry to one W6+, one Mn3+, and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fifth O2- site, O2- is bonded to four Bi3+ atoms to form distorted edge-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. The O–Bi bond length is 2.25 Å. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. The O–Bi bond length is 2.75 Å. In the ninth O2- site, O2- is bonded to four Bi3+ atoms to form distorted edge-sharing OBi4 tetrahedra. There are one shorter (2.27 Å) and one longer (2.65 Å) O–Bi bond lengths. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one W6+ and three Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W6+ and one Bi3+ atom. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Mn3+ and three Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to one Mn3+ and three Bi3+ atoms. Both O–Bi bond lengths are 2.90 Å. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to one W6+ and three Bi3+ atoms. There are one shorter (2.25 Å) and two longer (2.89 Å) O–Bi bond lengths. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W6+ and one Bi3+ atom. The O–Bi bond length is 2.28 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted body-centered cubic geometry to eight Bi3+ atoms. In the second Cl1- site, Cl1- is bonded in a 8-coordinate geometry to eight Bi3+ atoms. In the third Cl1- site, Cl1- is bonded in a 8-coordinate geometry to eight Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnCu15H24(ClO3)8 by Materials Project

Cu15ZnH24(O3Cl)8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two Cl1- atoms. All Cu–O bond lengths are 1.99 Å. There are one shorter (2.92 Å) and one longer (2.93 Å) Cu–Cl bond lengths. In the second Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two Cl1- atoms. There is two shorter (1.98 Å) and two longer (1.99 Å) Cu–O bond length. There are one shorter (2.92 Å) and one longer (2.93 Å) Cu–Cl bond lengths. In the third Cu2+ site, Cu2+ is bonded in a distorted octahedral geometry to six O2- atoms. All Cu–O bond lengths are 2.10 Å. In the fourth Cu2+ site, Cu2+ is bonded in a distorted octahedral geometry to six equivalent O2- atoms. All Cu–O bond lengths are 2.11 Å. Zn2+ is bonded in a distorted octahedral geometry to six equivalent O2- atoms. All Zn–O bond lengths are 2.14 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.04 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.04 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.04 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+, one Zn2+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three equivalent Cu2+ and three equivalent H1+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three equivalent Cu2+ and three equivalent H1+ atoms. In the third Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three equivalent Cu2+ and three equivalent H1+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three equivalent Cu2+ and three equivalent H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si3NCl9 by Materials Project

Si3NCl9 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two Si3NCl9 clusters. In one of the Si3NCl9 clusters, there are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to one N3- and three Cl1- atoms to form corner-sharing SiNCl3 tetrahedra. The Si–N bond length is 1.76 Å. All Si–Cl bond lengths are 2.04 Å. In the second Si4+ site, Si4+ is bonded to one N3- and three Cl1- atoms to form corner-sharing SiNCl3 tetrahedra. The Si–N bond length is 1.76 Å. There are two shorter (2.04 Å) and one longer (2.05 Å) Si–Cl bond lengths. In the third Si4+ site, Si4+ is bonded to one N3- and three Cl1- atoms to form corner-sharing SiNCl3 tetrahedra. The Si–N bond length is 1.76 Å. All Si–Cl bond lengths are 2.04 Å. N3- is bonded in a trigonal planar geometry to three Si4+ atoms. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In one of the Si3NCl9 clusters, there are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to one N3- and three Cl1- atoms to form corner-sharing SiNCl3 tetrahedra. The Si–N bond length is 1.76 Å. All Si–Cl bond lengths are 2.04 Å. In the second Si4+ site, Si4+ is bonded to one N3- and three Cl1- atoms to form corner-sharing SiNCl3 tetrahedra. The Si–N bond length is 1.76 Å. All Si–Cl bond lengths are 2.04 Å. In the third Si4+ site, Si4+ is bonded to one N3- and three Cl1- atoms to form corner-sharing SiNCl3 tetrahedra. The Si–N bond length is 1.76 Å. All Si–Cl bond lengths are 2.04 Å. N3- is bonded in a trigonal planar geometry to three Si4+ atoms. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb6TlCl15 by Materials Project

Nb6TlCl15 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are five inequivalent Nb+2.33+ sites. In the first Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form distorted corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.46–2.83 Å. In the second Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.46–2.71 Å. In the third Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.47–2.71 Å. In the fourth Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are four shorter (2.49 Å) and one longer (2.69 Å) Nb–Cl bond lengths. In the fifth Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are four shorter (2.46 Å) and one longer (2.71 Å) Nb–Cl bond lengths. Tl1+ is bonded in a distorted q6 geometry to ten Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.31–3.50 Å. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Nb+2.33+ and two equivalent Tl1+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to two Nb+2.33+ and two equivalent Tl1+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.33+ and one Tl1+ atom. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Nb+2.33+ and one Tl1+ atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Nb+2.33+ and one Tl1+ atom. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.33+ and one Tl1+ atom. In the eighth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Nb+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3NaFeCl6 by Materials Project

K3NaFeCl6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.08–3.20 Å. In the second K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.15–3.29 Å. In the third K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.18–3.29 Å. Na1+ is bonded to six Cl1- atoms to form distorted NaCl6 octahedra that share faces with two FeCl6 octahedra. There are a spread of Na–Cl bond distances ranging from 2.79–2.92 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six Cl1- atoms to form FeCl6 octahedra that share faces with two equivalent NaCl6 octahedra. There are four shorter (2.50 Å) and two longer (2.53 Å) Fe–Cl bond lengths. In the second Fe2+ site, Fe2+ is bonded to six Cl1- atoms to form FeCl6 octahedra that share faces with two equivalent NaCl6 octahedra. There are four shorter (2.50 Å) and two longer (2.53 Å) Fe–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three K1+, one Na1+, and one Fe2+ atom to form a mixture of distorted corner and face-sharing ClK3NaFe square pyramids. In the second Cl1- site, Cl1- is bonded to three K1+, one Na1+, and one Fe2+ atom to form a mixture of distorted corner and face-sharing ClK3NaFe square pyramids. In the third Cl1- site, Cl1- is bonded to three K1+, one Na1+, and one Fe2+ atom to form a mixture of distorted corner and face-sharing ClK3NaFe square pyramids. In the fourth Cl1- site, Cl1- is bonded to three K1+, one Na1+, and one Fe2+ atom to form a mixture of distorted corner and face-sharing ClK3NaFe square pyramids. In the fifth Cl1- site, Cl1- is bonded to three K1+, one Na1+, and one Fe2+ atom to form a mixture of distorted corner and face-sharing ClK3NaFe square pyramids. In the sixth Cl1- site, Cl1- is bonded to three K1+, one Na1+, and one Fe2+ atom to form a mixture of distorted corner and face-sharing ClK3NaFe square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTi5(NCl)5 by Materials Project

NaTi5(NCl)5 is beta indium sulfide-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded to six Cl1- atoms to form distorted NaCl6 pentagonal pyramids that share corners with eight TiN4Cl2 octahedra, corners with two equivalent NaCl6 pentagonal pyramids, and edges with two TiN4Cl2 octahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are a spread of Na–Cl bond distances ranging from 2.81–3.02 Å. There are five inequivalent Ti+3.80+ sites. In the first Ti+3.80+ site, Ti+3.80+ is bonded to four N3- and two Cl1- atoms to form distorted TiN4Cl2 octahedra that share corners with two TiN4Cl2 octahedra, corners with two equivalent NaCl6 pentagonal pyramids, and edges with six TiN4Cl2 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Ti–N bond distances ranging from 1.98–2.04 Å. Both Ti–Cl bond lengths are 2.54 Å. In the second Ti+3.80+ site, Ti+3.80+ is bonded to four N3- and two Cl1- atoms to form distorted TiN4Cl2 octahedra that share corners with two TiN4Cl2 octahedra, corners with two equivalent NaCl6 pentagonal pyramids, and edges with six TiN4Cl2 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are a spread of Ti–N bond distances ranging from 1.98–2.05 Å. Both Ti–Cl bond lengths are 2.54 Å. In the third Ti+3.80+ site, Ti+3.80+ is bonded to four N3- and two Cl1- atoms to form distorted TiN4Cl2 octahedra that share corners with two TiN4Cl2 octahedra, corners with two equivalent NaCl6 pentagonal pyramids, and edges with six TiN4Cl2 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Ti–N bond distances ranging from 1.99–2.04 Å. There are one shorter (2.53 Å) and one longer (2.54 Å) Ti–Cl bond lengths. In the fourth Ti+3.80+ site, Ti+3.80+ is bonded to four N3- and two Cl1- atoms to form distorted TiN4Cl2 octahedra that share corners with two TiN4Cl2 octahedra, a cornercorner with one NaCl6 pentagonal pyramid, edges with six TiN4Cl2 octahedra, and an edgeedge with one NaCl6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Ti–N bond distances ranging from 1.98–2.05 Å. There are one shorter (2.51 Å) and one longer (2.57 Å) Ti–Cl bond lengths. In the fifth Ti+3.80+ site, Ti+3.80+ is bonded to four N3- and two Cl1- atoms to form distorted TiN4Cl2 octahedra that share corners with two TiN4Cl2 octahedra, a cornercorner with one NaCl6 pentagonal pyramid, edges with six TiN4Cl2 octahedra, and an edgeedge with one NaCl6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of Ti–N bond distances ranging from 1.97–2.05 Å. There are one shorter (2.51 Å) and one longer (2.58 Å) Ti–Cl bond lengths. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a see-saw-like geometry to four Ti+3.80+ atoms. In the second N3- site, N3- is bonded in a see-saw-like geometry to four Ti+3.80+ atoms. In the third N3- site, N3- is bonded in a see-saw-like geometry to four Ti+3.80+ atoms. In the fourth N3- site, N3- is bonded in a see-saw-like geometry to four Ti+3.80+ atoms. In the fifth N3- site, N3- is bonded in a see-saw-like geometry to four Ti+3.80+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Ti+3.80+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Na1+ and two Ti+3.80+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to one Na1+ and two Ti+3.80+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to one Na1+ and two Ti+3.80+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Na1+ and two Ti+3.80+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu4Br3Cl by Materials Project

Cu4Br3Cl is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are five inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Br1- and two equivalent Cl1- atoms to form CuBr4Cl2 octahedra that share corners with six CuBr4Cl2 octahedra and edges with twelve CuBr5Cl octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Br bond lengths are 2.66 Å. Both Cu–Cl bond lengths are 2.66 Å. In the second Cu1+ site, Cu1+ is bonded to five Br1- and one Cl1- atom to form CuBr5Cl octahedra that share corners with six equivalent CuBr5Cl octahedra and edges with twelve CuBr4Cl2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.66 Å) and one longer (2.70 Å) Cu–Br bond lengths. The Cu–Cl bond length is 2.62 Å. In the third Cu1+ site, Cu1+ is bonded to four Br1- and two equivalent Cl1- atoms to form a mixture of corner and edge-sharing CuBr4Cl2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Br bond lengths are 2.66 Å. Both Cu–Cl bond lengths are 2.66 Å. In the fourth Cu1+ site, Cu1+ is bonded to four Br1- and two equivalent Cl1- atoms to form CuBr4Cl2 octahedra that share corners with six CuBr4Cl2 octahedra and edges with twelve CuBr5Cl octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Br bond lengths are 2.66 Å. Both Cu–Cl bond lengths are 2.66 Å. In the fifth Cu1+ site, Cu1+ is bonded to four Br1- and two equivalent Cl1- atoms to form CuBr4Cl2 octahedra that share corners with six CuBr4Cl2 octahedra and edges with twelve CuBr5Cl octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Br bond lengths are 2.66 Å. Both Cu–Cl bond lengths are 2.66 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to six Cu1+ atoms to form BrCu6 octahedra that share corners with six equivalent BrCu6 octahedra, edges with four ClCu6 octahedra, and edges with eight BrCu6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second Br1- site, Br1- is bonded to six Cu1+ atoms to form BrCu6 octahedra that share corners with two equivalent ClCu6 octahedra, corners with four equivalent BrCu6 octahedra, edges with four equivalent ClCu6 octahedra, and edges with eight equivalent BrCu6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to six Cu1+ atoms to form ClCu6 octahedra that share corners with two equivalent BrCu6 octahedra, corners with four equivalent ClCu6 octahedra, and edges with twelve BrCu6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Cl1- site, Cl1- is bonded to six Cu1+ atoms to form ClCu6 octahedra that share corners with two equivalent BrCu6 octahedra, corners with four equivalent ClCu6 octahedra, and edges with twelve BrCu6 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Cl–Cu bond lengths are 2.62 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsHgCl3 by Materials Project

CsHgCl3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six CsCl12 cuboctahedra, and faces with eight HgCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.88–4.00 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 CsCl12 cuboctahedra, and faces with eight HgCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.79–4.04 Å. In the third Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six CsCl12 cuboctahedra, and faces with eight HgCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.86–4.00 Å. There are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to six Cl1- atoms to form HgCl6 octahedra that share corners with six HgCl6 octahedra and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Hg–Cl bond distances ranging from 2.47–3.10 Å. In the second Hg2+ site, Hg2+ is bonded to six Cl1- atoms to form HgCl6 octahedra that share corners with six HgCl6 octahedra and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Hg–Cl bond distances ranging from 2.38–3.04 Å. In the third Hg2+ site, Hg2+ is bonded to six Cl1- atoms to form HgCl6 octahedra that share corners with six HgCl6 octahedra and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Hg–Cl bond distances ranging from 2.55–3.19 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Cs1+ and two Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and two Hg2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and two Hg2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Cs1+ and two Hg2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Cs1+ and two Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Te3(ClO2)4 by Materials Project

Sr4(Te3O8)Cl4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to eight O2- and one Cl1- atom. There are a spread of Sr–O bond distances ranging from 2.60–3.08 Å. The Sr–Cl bond length is 3.05 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to eight O2- and one Cl1- atom. There are a spread of Sr–O bond distances ranging from 2.56–3.10 Å. The Sr–Cl bond length is 3.10 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.76 Å. There are a spread of Sr–Cl bond distances ranging from 2.96–3.17 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to two O2- and six Cl1- atoms. There are one shorter (2.49 Å) and one longer (2.52 Å) Sr–O bond lengths. There are a spread of Sr–Cl bond distances ranging from 2.90–3.41 Å. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (1.88 Å) and two longer (2.15 Å) Te–O bond lengths. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There is two shorter (1.89 Å) and one longer (1.93 Å) Te–O bond length. The Te–Cl bond length is 3.20 Å. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There is two shorter (1.88 Å) and one longer (1.92 Å) Te–O bond length. The Te–Cl bond length is 3.28 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sr2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OSr3Te tetrahedra. In the second O2- site, O2- is bonded to three Sr2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OSr3Te tetrahedra. In the third O2- site, O2- is bonded to three Sr2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OSr3Te tetrahedra. In the fourth O2- site, O2- is bonded to three Sr2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OSr3Te tetrahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two Te4+ atoms. In the sixth O2- site, O2- is bonded to three Sr2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OSr3Te tetrahedra. In the seventh O2- site, O2- is bonded to three Sr2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OSr3Te tetrahedra. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+ and two Te4+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Sr2+ and one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Sr2+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Sr2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent Sr2+ and one Te4+ atom. In the fifth Cl1- site, Cl1- is bonded in a linear geometry to two Sr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsMoS(ClO)2 by Materials Project

CsMoS(OCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to one O2- and four Cl1- atoms. The Cs–O bond length is 3.01 Å. There are a spread of Cs–Cl bond distances ranging from 3.35–3.71 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Cs–O bond distances ranging from 3.08–3.73 Å. There are a spread of Cs–Cl bond distances ranging from 3.55–3.76 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 2-coordinate geometry to one S1-, two O2-, and two Cl1- atoms. The Mo–S bond length is 2.32 Å. There is one shorter (1.73 Å) and one longer (1.75 Å) Mo–O bond length. There are one shorter (2.33 Å) and one longer (2.83 Å) Mo–Cl bond lengths. In the second Mo6+ site, Mo6+ is bonded in a 1-coordinate geometry to two S1-, two O2-, and two Cl1- atoms. There are one shorter (2.44 Å) and one longer (2.49 Å) Mo–S bond lengths. There is one shorter (1.73 Å) and one longer (2.25 Å) Mo–O bond length. There are one shorter (2.39 Å) and one longer (2.47 Å) Mo–Cl bond lengths. There are two inequivalent S1- sites. In the first S1- site, S1- is bonded in a distorted single-bond geometry to one Mo6+ and one O2- atom. The S–O bond length is 1.58 Å. In the second S1- site, S1- is bonded in a distorted water-like geometry to two Mo6+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and one S1- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Mo6+, and one Cl1- atom. The O–Cl bond length is 3.02 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Mo6+, and one Cl1- atom. The O–Cl bond length is 3.04 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Mo6+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Cs1+ and one Mo6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Cs1+, one Mo6+, and two O2- atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Cs1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RhSCl5 by Materials Project

RhCl3SCl2 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of twelve sulfur dichloride molecules and two RhCl3 clusters. In each RhCl3 cluster, there are six inequivalent Rh3+ sites. In the first Rh3+ site, Rh3+ is bonded to five Cl1- atoms to form edge-sharing RhCl5 square pyramids. There are a spread of Rh–Cl bond distances ranging from 2.33–2.45 Å. In the second Rh3+ site, Rh3+ is bonded to five Cl1- atoms to form edge-sharing RhCl5 square pyramids. There are a spread of Rh–Cl bond distances ranging from 2.34–2.45 Å. In the third Rh3+ site, Rh3+ is bonded to five Cl1- atoms to form edge-sharing RhCl5 square pyramids. There are a spread of Rh–Cl bond distances ranging from 2.34–2.45 Å. In the fourth Rh3+ site, Rh3+ is bonded to five Cl1- atoms to form edge-sharing RhCl5 square pyramids. There are a spread of Rh–Cl bond distances ranging from 2.33–2.45 Å. In the fifth Rh3+ site, Rh3+ is bonded to five Cl1- atoms to form edge-sharing RhCl5 square pyramids. There are a spread of Rh–Cl bond distances ranging from 2.34–2.45 Å. In the sixth Rh3+ site, Rh3+ is bonded to five Cl1- atoms to form edge-sharing RhCl5 square pyramids. There are a spread of Rh–Cl bond distances ranging from 2.34–2.45 Å. There are eighteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Rh3+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two Rh3+ atoms. In the third Cl1- site, Cl1- is bonded in a water-like geometry to two Rh3+ atoms. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Rh3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Rh3+ atom. In the sixth Cl1- site, Cl1- is bonded in a water-like geometry to two Rh3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a water-like geometry to two Rh3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Rh3+ atom. In the ninth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Rh3+ atoms. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Rh3+ atom. In the eleventh Cl1- site, Cl1- is bonded in a water-like geometry to two Rh3+ atoms. In the twelfth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Rh3+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Rh3+ atoms. In the fourteenth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Rh3+ atoms. In the fifteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Rh3+ atom. In the sixteenth Cl1- site, Cl1- is bonded in a water-like geometry to two Rh3+ atoms. In the seventeenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Rh3+ atom. In the eighteenth Cl1- site, Cl1- is bonded in a water-like geometry to two Rh3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsClOF8 by Materials Project

AsF6OClF2 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four AsF6 clusters and four OClF2 clusters. In each AsF6 cluster, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.75–1.81 Å. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one As atom. In the second F site, F is bonded in a single-bond geometry to one As atom. In the third F site, F is bonded in a single-bond geometry to one As atom. In the fourth F site, F is bonded in a single-bond geometry to one As atom. In the fifth F site, F is bonded in a single-bond geometry to one As atom. In the sixth F site, F is bonded in a single-bond geometry to one As atom. In each OClF2 cluster, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.39 Å. Cl is bonded in a trigonal non-coplanar geometry to one O and two F atoms. Both Cl–F bond lengths are 1.63 Å. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Cl atom. In the second F site, F is bonded in a single-bond geometry to one Cl atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb(Nb2Cl5)3 by Materials Project

Rb(Nb2Cl5)3 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Rb1+ is bonded in a distorted q6 geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.33–3.50 Å. There are five inequivalent Nb+2.33+ sites. In the first Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form distorted corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.46–2.83 Å. In the second Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.46–2.72 Å. In the third Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.47–2.71 Å. In the fourth Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are four shorter (2.50 Å) and one longer (2.69 Å) Nb–Cl bond lengths. In the fifth Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are four shorter (2.47 Å) and one longer (2.72 Å) Nb–Cl bond lengths. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to two equivalent Rb1+ and two equivalent Nb+2.33+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted square co-planar geometry to two equivalent Rb1+ and two Nb+2.33+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Rb1+ and two Nb+2.33+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Rb1+ and two Nb+2.33+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Rb1+ and two Nb+2.33+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Rb1+ and two Nb+2.33+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Nb+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KZr6NCl15 by Materials Project

KZr6NCl15 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. K1+ is bonded in a distorted q6 geometry to ten Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.35–3.55 Å. There are five inequivalent Zr+2.83+ sites. In the first Zr+2.83+ site, Zr+2.83+ is bonded to one N3- and five Cl1- atoms to form a mixture of edge and corner-sharing ZrNCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–N bond length is 2.23 Å. There are four shorter (2.54 Å) and one longer (2.66 Å) Zr–Cl bond lengths. In the second Zr+2.83+ site, Zr+2.83+ is bonded to one N3- and five Cl1- atoms to form a mixture of edge and corner-sharing ZrNCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–43°. The Zr–N bond length is 2.24 Å. There are a spread of Zr–Cl bond distances ranging from 2.54–2.74 Å. In the third Zr+2.83+ site, Zr+2.83+ is bonded to one N3- and five Cl1- atoms to form a mixture of edge and corner-sharing ZrNCl5 octahedra. The corner-sharing octahedra tilt angles range from 1–49°. The Zr–N bond length is 2.29 Å. There are a spread of Zr–Cl bond distances ranging from 2.55–2.67 Å. In the fourth Zr+2.83+ site, Zr+2.83+ is bonded to one N3- and five Cl1- atoms to form a mixture of edge and corner-sharing ZrNCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–N bond length is 2.22 Å. There are four shorter (2.57 Å) and one longer (2.64 Å) Zr–Cl bond lengths. In the fifth Zr+2.83+ site, Zr+2.83+ is bonded to one N3- and five Cl1- atoms to form a mixture of edge and corner-sharing ZrNCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–49°. The Zr–N bond length is 2.28 Å. There are a spread of Zr–Cl bond distances ranging from 2.55–2.68 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in an octahedral geometry to six Zr+2.83+ atoms. In the second N3- site, N3- is bonded in an octahedral geometry to six Zr+2.83+ atoms. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+ and two equivalent Zr+2.83+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to two equivalent K1+ and two Zr+2.83+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and two Zr+2.83+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Zr+2.83+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Zr+2.83+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Zr+2.83+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Zr+2.83+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two Zr+2.83+ atoms. In the ninth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Zr+2.83+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two Zr+2.83+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and two Zr+2.83+ atoms.

36 MATERIALS SCIENCE↗