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DOE OSTI2020

Materials Data on Ag5Te2Cl by Materials Project

Ag5Te2Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are ten inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one Ag1+, three Te2-, and one Cl1- atom. The Ag–Ag bond length is 2.92 Å. There are a spread of Ag–Te bond distances ranging from 2.86–3.41 Å. The Ag–Cl bond length is 2.76 Å. In the second Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to two Ag1+, two Te2-, and one Cl1- atom. There are one shorter (3.01 Å) and one longer (3.12 Å) Ag–Ag bond lengths. There are one shorter (2.80 Å) and one longer (2.83 Å) Ag–Te bond lengths. The Ag–Cl bond length is 2.81 Å. In the third Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to two Ag1+, two Te2-, and one Cl1- atom. There are one shorter (3.01 Å) and one longer (3.12 Å) Ag–Ag bond lengths. There are one shorter (2.80 Å) and one longer (2.83 Å) Ag–Te bond lengths. The Ag–Cl bond length is 2.81 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+, three Te2-, and one Cl1- atom. The Ag–Ag bond length is 3.01 Å. There are a spread of Ag–Te bond distances ranging from 2.77–2.92 Å. The Ag–Cl bond length is 3.06 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one Ag1+, three Te2-, and one Cl1- atom. The Ag–Ag bond length is 2.92 Å. There are a spread of Ag–Te bond distances ranging from 2.86–3.40 Å. The Ag–Cl bond length is 2.76 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to six Ag1+ and three Te2- atoms. Both Ag–Ag bond lengths are 2.94 Å. There are one shorter (2.86 Å) and two longer (2.99 Å) Ag–Te bond lengths. In the seventh Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+, two Te2-, and two Cl1- atoms. There are one shorter (2.80 Å) and one longer (2.85 Å) Ag–Te bond lengths. There are one shorter (2.73 Å) and one longer (3.03 Å) Ag–Cl bond lengths. In the eighth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+, two Te2-, and two Cl1- atoms. There are one shorter (2.80 Å) and one longer (2.85 Å) Ag–Te bond lengths. There are one shorter (2.73 Å) and one longer (3.02 Å) Ag–Cl bond lengths. In the ninth Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to four Ag1+ and four Te2- atoms. The Ag–Ag bond length is 3.01 Å. There are a spread of Ag–Te bond distances ranging from 2.83–3.18 Å. In the tenth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+, three Te2-, and one Cl1- atom. There are a spread of Ag–Te bond distances ranging from 2.78–2.92 Å. The Ag–Cl bond length is 3.06 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to six Ag1+ atoms. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to eight Ag1+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the fourth Te2- site, Te2- is bonded in a 8-coordinate geometry to eight Ag1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi6Cl7 by Materials Project

BiBi11Cl14 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional and consists of four bismuth molecules and one Bi11Cl14 framework. In the Bi11Cl14 framework, there are eight inequivalent Bi+1.17+ sites. In the first Bi+1.17+ site, Bi+1.17+ is bonded in a pentagonal bipyramidal geometry to seven Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.62–3.06 Å. In the second Bi+1.17+ site, Bi+1.17+ is bonded to six Cl1- atoms to form edge-sharing BiCl6 octahedra. There are a spread of Bi–Cl bond distances ranging from 2.62–2.92 Å. In the third Bi+1.17+ site, Bi+1.17+ is bonded in a single-bond geometry to one Cl1- atom. The Bi–Cl bond length is 3.27 Å. In the fourth Bi+1.17+ site, Bi+1.17+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.64–3.32 Å. In the fifth Bi+1.17+ site, Bi+1.17+ is bonded in a 4-coordinate geometry to four equivalent Cl1- atoms. There are two shorter (3.41 Å) and two longer (3.46 Å) Bi–Cl bond lengths. In the sixth Bi+1.17+ site, Bi+1.17+ is bonded in a distorted single-bond geometry to three Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 3.14–3.44 Å. In the seventh Bi+1.17+ site, Bi+1.17+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 3.38–3.48 Å. In the eighth Bi+1.17+ site, Bi+1.17+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 3.38–3.47 Å. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to two Bi+1.17+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to three Bi+1.17+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Bi+1.17+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Bi+1.17+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Bi+1.17+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to four Bi+1.17+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Bi+1.17+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Bi+1.17+ atoms. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to two Bi+1.17+ atoms. In the tenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Bi+1.17+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Bi+1.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlC3(NCl2)3 by Materials Project

AlC3(NCl2)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four AlC3(NCl2)3 clusters. In two of the AlC3(NCl2)3 clusters, Al3+ is bonded in a tetrahedral geometry to one N3- and three Cl1- atoms. The Al–N bond length is 2.06 Å. There are one shorter (2.13 Å) and two longer (2.14 Å) Al–Cl bond lengths. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one Cl1- atom. There is one shorter (1.32 Å) and one longer (1.37 Å) C–N bond length. The C–Cl bond length is 1.69 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one Cl1- atom. There is one shorter (1.32 Å) and one longer (1.37 Å) C–N bond length. The C–Cl bond length is 1.69 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one Cl1- atom. Both C–N bond lengths are 1.34 Å. The C–Cl bond length is 1.69 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to one Al3+ and two C4+ atoms. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In two of the AlC3(NCl2)3 clusters, Al3+ is bonded in a tetrahedral geometry to one N3- and three Cl1- atoms. The Al–N bond length is 2.09 Å. There are two shorter (2.13 Å) and one longer (2.15 Å) Al–Cl bond lengths. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one Cl1- atom. Both C–N bond lengths are 1.34 Å. The C–Cl bond length is 1.69 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one Cl1- atom. There is one shorter (1.32 Å) and one longer (1.37 Å) C–N bond length. The C–Cl bond length is 1.69 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one Cl1- atom. There is one shorter (1.32 Å) and one longer (1.37 Å) C–N bond length. The C–Cl bond length is 1.69 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one Al3+ and two C4+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4C5Cl2 by Materials Project

La4C5Cl2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to six C2- and two equivalent Cl1- atoms. There are a spread of La–C bond distances ranging from 2.50–2.84 Å. There are one shorter (2.99 Å) and one longer (3.03 Å) La–Cl bond lengths. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to five C2- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.46–2.75 Å. There are a spread of La–Cl bond distances ranging from 3.03–3.14 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to five C2- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.55–2.77 Å. There are a spread of La–Cl bond distances ranging from 3.02–3.16 Å. In the fourth La3+ site, La3+ is bonded in a 1-coordinate geometry to nine C2- and one Cl1- atom. There are a spread of La–C bond distances ranging from 2.53–2.90 Å. The La–Cl bond length is 3.54 Å. In the fifth La3+ site, La3+ is bonded in a 1-coordinate geometry to nine C2- and one Cl1- atom. There are a spread of La–C bond distances ranging from 2.54–2.89 Å. The La–Cl bond length is 3.51 Å. In the sixth La3+ site, La3+ is bonded in a 8-coordinate geometry to six C2- and two equivalent Cl1- atoms. There are a spread of La–C bond distances ranging from 2.51–2.84 Å. There are one shorter (3.00 Å) and one longer (3.02 Å) La–Cl bond lengths. In the seventh La3+ site, La3+ is bonded in a 8-coordinate geometry to five C2- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.56–2.76 Å. There are a spread of La–Cl bond distances ranging from 3.04–3.16 Å. In the eighth La3+ site, La3+ is bonded to five C2- and three Cl1- atoms to form distorted LaC5Cl3 hexagonal bipyramids that share corners with three CLa5C octahedra and faces with two equivalent LaC5Cl3 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 7–105°. There are a spread of La–C bond distances ranging from 2.46–2.76 Å. There are a spread of La–Cl bond distances ranging from 3.03–3.14 Å. There are ten inequivalent C2- sites. In the first C2- site, C2- is bonded in a 2-coordinate geometry to five La3+ and one C2- atom. The C–C bond length is 1.31 Å. In the second C2- site, C2- is bonded in a 2-coordinate geometry to five La3+ and one C2- atom. The C–C bond length is 1.33 Å. In the third C2- site, C2- is bonded in a 6-coordinate geometry to five La3+ and one C2- atom. The C–C bond length is 1.34 Å. In the fourth C2- site, C2- is bonded in a 6-coordinate geometry to five La3+ and one C2- atom. In the fifth C2- site, C2- is bonded to five La3+ and one C2- atom to form a mixture of distorted edge and corner-sharing CLa5C octahedra. The corner-sharing octahedral tilt angles are 21°. In the sixth C2- site, C2- is bonded in a 2-coordinate geometry to five La3+ and one C2- atom. The C–C bond length is 1.33 Å. In the seventh C2- site, C2- is bonded to five La3+ and one C2- atom to form a mixture of distorted edge and corner-sharing CLa5C octahedra. The corner-sharing octahedral tilt angles are 22°. The C–C bond length is 1.31 Å. In the eighth C2- site, C2- is bonded in a 2-coordinate geometry to five La3+ and one C2- atom. In the ninth C2- site, C2- is bonded to five La3+ and one C2- atom to form distorted CLa5C octahedra that share a cornercorner with one LaC5Cl3 hexagonal bipyramid, corners with two equivalent CLa5C octahedra, and edges with five CLa5C octahedra. The corner-sharing octahedral tilt angles are 21°. In the tenth C2- site, C2- is bonded to five La3+ and one C2- atom to form distorted CLa5C octahedra that share corners with two equivalent LaC5Cl3 hexagonal bipyramids, corners with two equivalent CLa5C octahedra, and edges with five CLa5C octahedra. The corner-sharing octahedral tilt angles are 22°. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to five La3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted square co-planar geometry to five La3+ atoms. In the third Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to four La3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to four La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on As4Pb8Cl6O11 by Materials Project

Pb8OCl6(As2O5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to four O2- and three Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.39–2.70 Å. There are a spread of Pb–Cl bond distances ranging from 3.12–3.33 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.40–2.62 Å. There are a spread of Pb–Cl bond distances ranging from 3.18–3.49 Å. In the third Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to two O2- and three Cl1- atoms. Both Pb–O bond lengths are 2.29 Å. There are a spread of Pb–Cl bond distances ranging from 2.77–3.65 Å. In the fourth Pb2+ site, Pb2+ is bonded in a distorted pentagonal pyramidal geometry to two O2- and four Cl1- atoms. There are one shorter (2.48 Å) and one longer (2.52 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 2.63–3.41 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.40–2.88 Å. The Pb–Cl bond length is 2.77 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.20–2.88 Å. The Pb–Cl bond length is 2.93 Å. In the seventh Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to three O2- and two Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.13–2.68 Å. There are one shorter (3.15 Å) and one longer (3.18 Å) Pb–Cl bond lengths. In the eighth Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two O2- and three Cl1- atoms. There are one shorter (2.26 Å) and one longer (2.31 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 2.75–3.53 Å. There are four inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.81 Å) and two longer (1.82 Å) As–O bond length. In the second As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.82 Å) and one longer (1.85 Å) As–O bond length. In the third As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.80 Å) and two longer (1.84 Å) As–O bond length. In the fourth As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.80–1.83 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Pb2+ and one As3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Pb2+ and one As3+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two As3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Pb2+ and one As3+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Pb2+ and one As3+ atom. In the seventh O2- site, O2- is bonded in a distorted tetrahedral geometry to three Pb2+ and one As3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Pb2+ and one As3+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pb2+ and two As3+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Pb2+ and one As3+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Pb2+ and one As3+ atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Pb2+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pb2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Pb2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Pb2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Nd5Cl15 by Materials Project

Na3Nd5Cl15 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.89–3.00 Å. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to nine Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.84–3.38 Å. In the third Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.88–3.03 Å. There are five inequivalent Nd+2.40+ sites. In the first Nd+2.40+ site, Nd+2.40+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Nd–Cl bond distances ranging from 2.87–3.18 Å. In the second Nd+2.40+ site, Nd+2.40+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Nd–Cl bond distances ranging from 2.92–3.17 Å. In the third Nd+2.40+ site, Nd+2.40+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Nd–Cl bond distances ranging from 2.91–3.17 Å. In the fourth Nd+2.40+ site, Nd+2.40+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Nd–Cl bond distances ranging from 2.87–3.17 Å. In the fifth Nd+2.40+ site, Nd+2.40+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Nd–Cl bond distances ranging from 2.90–3.16 Å. There are fifteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to one Na1+ and three Nd+2.40+ atoms to form a mixture of distorted corner and edge-sharing ClNaNd3 tetrahedra. In the second Cl1- site, Cl1- is bonded to one Na1+ and three Nd+2.40+ atoms to form a mixture of distorted corner and edge-sharing ClNaNd3 tetrahedra. In the third Cl1- site, Cl1- is bonded to one Na1+ and three Nd+2.40+ atoms to form a mixture of distorted corner and edge-sharing ClNaNd3 tetrahedra. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to two Na1+ and three Nd+2.40+ atoms. In the fifth Cl1- site, Cl1- is bonded to one Na1+ and three Nd+2.40+ atoms to form a mixture of distorted corner and edge-sharing ClNaNd3 tetrahedra. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to two Na1+ and three Nd+2.40+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 5-coordinate geometry to two Na1+ and three Nd+2.40+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to two Na1+ and three Nd+2.40+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to two Na1+ and three Nd+2.40+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Na1+ and three Nd+2.40+ atoms. In the eleventh Cl1- site, Cl1- is bonded to one Na1+ and three Nd+2.40+ atoms to form a mixture of distorted corner and edge-sharing ClNaNd3 tetrahedra. In the twelfth Cl1- site, Cl1- is bonded to one Na1+ and three Nd+2.40+ atoms to form a mixture of distorted corner and edge-sharing ClNaNd3 tetrahedra. In the thirteenth Cl1- site, Cl1- is bonded to one Na1+ and three Nd+2.40+ atoms to form a mixture of distorted corner and edge-sharing ClNaNd3 tetrahedra. In the fourteenth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to two Na1+ and three Nd+2.40+ atoms. In the fifteenth Cl1- site, Cl1- is bonded to one Na1+ and three Nd+2.40+ atoms to form a mixture of distorted corner and edge-sharing ClNaNd3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlPbCl3 by Materials Project

TlPbCl3 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 2.95–3.40 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.00–3.56 Å. In the third Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.34–3.52 Å. There are five inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Pb–Cl bond distances ranging from 2.91–3.09 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Pb–Cl bond distances ranging from 3.06–3.13 Å. In the third Pb2+ site, Pb2+ is bonded to seven Cl1- atoms to form distorted edge-sharing PbCl7 pentagonal bipyramids. There are a spread of Pb–Cl bond distances ranging from 2.73–3.22 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to eight Cl1- atoms. There are a spread of Pb–Cl bond distances ranging from 2.76–3.39 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Pb–Cl bond distances ranging from 2.83–3.11 Å. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three Tl1+ and three Pb2+ atoms to form distorted ClTl3Pb3 octahedra that share corners with two equivalent ClTl3Pb3 octahedra, a cornercorner with one ClTl2Pb2 tetrahedra, an edgeedge with one ClTl3Pb3 octahedra, an edgeedge with one ClTl2Pb2 tetrahedra, and a faceface with one ClTl3Pb3 octahedra. The corner-sharing octahedra tilt angles range from 35–42°. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Tl1+ and two Pb2+ atoms. In the third Cl1- site, Cl1- is bonded in a T-shaped geometry to two equivalent Tl1+ and one Pb2+ atom. In the fourth Cl1- site, Cl1- is bonded in a T-shaped geometry to two equivalent Tl1+ and one Pb2+ atom. In the fifth Cl1- site, Cl1- is bonded to two equivalent Tl1+ and two Pb2+ atoms to form distorted ClTl2Pb2 tetrahedra that share corners with two equivalent ClTl3Pb3 octahedra, edges with two equivalent ClTl3Pb3 octahedra, and an edgeedge with one ClTl2Pb2 tetrahedra. The corner-sharing octahedral tilt angles are 48°. In the sixth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Tl1+ and three Pb2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three Tl1+ and three Pb2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three Tl1+ and three Pb2+ atoms. In the ninth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb5Te3H4NCl18 by Materials Project

Rb5(TeCl6)3NH4 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional and consists of one ammonium molecule and one Rb5(TeCl6)3 framework. In the Rb5(TeCl6)3 framework, there are five inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve RbCl12 cuboctahedra, faces with three equivalent RbCl12 cuboctahedra, and faces with four TeCl6 octahedra. All Rb–Cl bond lengths are 3.71 Å. In the second Rb1+ site, Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve RbCl12 cuboctahedra, faces with six RbCl12 cuboctahedra, and faces with four TeCl6 octahedra. All Rb–Cl bond lengths are 3.71 Å. In the third Rb1+ site, Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with nine RbCl12 cuboctahedra, faces with six RbCl12 cuboctahedra, and faces with four TeCl6 octahedra. All Rb–Cl bond lengths are 3.71 Å. In the fourth Rb1+ site, Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve RbCl12 cuboctahedra, faces with three equivalent RbCl12 cuboctahedra, and faces with four TeCl6 octahedra. All Rb–Cl bond lengths are 3.71 Å. In the fifth Rb1+ site, Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with nine RbCl12 cuboctahedra, faces with six RbCl12 cuboctahedra, and faces with four TeCl6 octahedra. All Rb–Cl bond lengths are 3.71 Å. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six Cl1- atoms to form TeCl6 octahedra that share faces with five RbCl12 cuboctahedra. All Te–Cl bond lengths are 2.57 Å. In the second Te4+ site, Te4+ is bonded to six Cl1- atoms to form TeCl6 octahedra that share faces with eight RbCl12 cuboctahedra. All Te–Cl bond lengths are 2.57 Å. In the third Te4+ site, Te4+ is bonded to six Cl1- atoms to form TeCl6 octahedra that share faces with seven RbCl12 cuboctahedra. All Te–Cl bond lengths are 2.57 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Rb1+ and one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Rb1+ and one Te4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Rb1+ and one Te4+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Rb1+ and one Te4+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Rb1+ and one Te4+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Rb1+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs5Te3H4NCl18 by Materials Project

Cs5(TeCl6)3NH4 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional and consists of one ammonium molecule and one Cs5(TeCl6)3 framework. In the Cs5(TeCl6)3 framework, there are five 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 three equivalent CsCl12 cuboctahedra, and faces with four TeCl6 octahedra. All Cs–Cl bond lengths are 3.76 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 four TeCl6 octahedra. All Cs–Cl bond lengths are 3.76 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 three equivalent CsCl12 cuboctahedra, and faces with four TeCl6 octahedra. All Cs–Cl bond lengths are 3.76 Å. In the fourth Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with nine CsCl12 cuboctahedra, faces with six CsCl12 cuboctahedra, and faces with four TeCl6 octahedra. There are nine shorter (3.76 Å) and three longer (3.77 Å) Cs–Cl bond lengths. In the fifth Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with nine CsCl12 cuboctahedra, faces with six CsCl12 cuboctahedra, and faces with four TeCl6 octahedra. There are nine shorter (3.76 Å) and three longer (3.77 Å) Cs–Cl bond lengths. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six Cl1- atoms to form TeCl6 octahedra that share faces with five CsCl12 cuboctahedra. All Te–Cl bond lengths are 2.58 Å. In the second Te4+ site, Te4+ is bonded to six Cl1- atoms to form TeCl6 octahedra that share faces with eight CsCl12 cuboctahedra. All Te–Cl bond lengths are 2.58 Å. In the third Te4+ site, Te4+ is bonded to six Cl1- atoms to form TeCl6 octahedra that share faces with seven CsCl12 cuboctahedra. All Te–Cl bond lengths are 2.58 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cs1+ and one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Te4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Te4+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Te4+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Cs1+ and one Te4+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cs1+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3(Bi5Cl9)2 by Materials Project

Nb3Bi7Cl18(Bi)3 crystallizes in the trigonal P3 space group. The structure is one-dimensional and consists of six bismuth molecules and one Nb3Bi7Cl18 ribbon oriented in the (0, 0, 1) direction. In the Nb3Bi7Cl18 ribbon, there are two inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Nb–Cl bond distances ranging from 2.37–2.51 Å. In the second Nb2+ site, Nb2+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Nb–Cl bond distances ranging from 2.38–2.50 Å. There are six inequivalent Bi+1.20+ sites. In the first Bi+1.20+ site, Bi+1.20+ is bonded in a trigonal planar geometry to three equivalent Cl1- atoms. All Bi–Cl bond lengths are 2.87 Å. In the second Bi+1.20+ site, Bi+1.20+ is bonded in a distorted hexagonal planar geometry to six Cl1- atoms. There are three shorter (2.88 Å) and three longer (3.35 Å) Bi–Cl bond lengths. In the third Bi+1.20+ site, Bi+1.20+ is bonded in a distorted bent 120 degrees geometry to two Cl1- atoms. There are one shorter (3.40 Å) and one longer (3.42 Å) Bi–Cl bond lengths. In the fourth Bi+1.20+ site, Bi+1.20+ is bonded in a bent 120 degrees geometry to two Cl1- atoms. There are one shorter (3.42 Å) and one longer (3.43 Å) Bi–Cl bond lengths. In the fifth Bi+1.20+ site, Bi+1.20+ is bonded in a distorted bent 120 degrees geometry to two Cl1- atoms. There are one shorter (3.42 Å) and one longer (3.43 Å) Bi–Cl bond lengths. In the sixth Bi+1.20+ site, Bi+1.20+ is bonded in a bent 120 degrees geometry to two Cl1- atoms. Both Bi–Cl bond lengths are 3.43 Å. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Nb2+ and one Bi+1.20+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb2+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb2+ and two Bi+1.20+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb2+ and two Bi+1.20+ atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb2+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb2+ and one Bi+1.20+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb2+ atom. In the ninth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Nb2+ and one Bi+1.20+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb2+ and two Bi+1.20+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb2+ and two Bi+1.20+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2H2CSe4Cl16O5 by Materials Project

Ti2C(OCl2)3(HSeOCl)2(SeCl3)2Cl2 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of two molecular chlorine molecules; four HSeOCl clusters; four SeCl3 clusters; and one Ti2C(OCl2)3 sheet oriented in the (0, 1, 0) direction. In each HSeOCl cluster, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Se3+ is bonded in a distorted L-shaped geometry to one O2- and one Cl1- atom. The Se–O bond length is 1.83 Å. The Se–Cl bond length is 2.50 Å. O2- is bonded in a distorted water-like geometry to one H1+ and one Se3+ atom. Cl1- is bonded in a distorted single-bond geometry to one Se3+ atom. In each SeCl3 cluster, Se3+ is bonded in a single-bond geometry to one Cl1- atom. The Se–Cl bond length is 2.76 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Cl1- atom. The Cl–Cl bond length is 2.30 Å. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Se3+ and one Cl1- atom. The Cl–Cl bond length is 2.32 Å. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to two Cl1- atoms. In the Ti2C(OCl2)3 sheet, Ti4+ is bonded in a 5-coordinate geometry to one O2- and four Cl1- atoms. The Ti–O bond length is 2.71 Å. There are a spread of Ti–Cl bond distances ranging from 2.15–2.47 Å. C4+ is bonded in a linear geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.18 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and one C4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cl1- atoms. Both O–Cl bond lengths are 1.93 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to one Ti4+ and one O2- atom. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoH22N7(ClO2)4 by Materials Project

(CoN3H6O4Cl)2(NH4)2(N3H12Cl)2(ClO4)2Cl2 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two ammonium molecules, two hydrochloric acid molecules, two ClO4 clusters, two CoN3H6O4Cl clusters, and two N3H12Cl clusters. In each ClO4 cluster, there are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. Cl1- is bonded in a tetrahedral geometry to four O2- atoms. In each CoN3H6O4Cl cluster, Co3+ is bonded to three N+0.71- and one O2- atom to form CoN3O tetrahedra that share a cornercorner with one ClO4 tetrahedra. There is one shorter (1.85 Å) and two longer (1.94 Å) Co–N bond length. The Co–O bond length is 2.03 Å. There are two inequivalent N+0.71- sites. In the first N+0.71- site, N+0.71- is bonded in a distorted trigonal planar geometry to one Co3+ and two equivalent H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N+0.71- site, N+0.71- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. In the third O2- site, O2- is bonded in a linear geometry to one Co3+ and one Cl1- atom. The O–Cl bond length is 1.46 Å. Cl1- is bonded to four O2- atoms to form ClO4 tetrahedra that share a cornercorner with one CoN3O tetrahedra. In each N3H12Cl cluster, there are two inequivalent N+0.71- sites. In the first N+0.71- site, N+0.71- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.06 Å. In the second N+0.71- site, N+0.71- is bonded in a tetrahedral geometry to four H1+ atoms. There is three shorter (1.03 Å) and one longer (1.06 Å) N–H bond length. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- and one Cl1- atom. The H–Cl bond length is 2.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- and one Cl1- atom. The H–Cl bond length is 1.97 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- atom. Cl1- is bonded in a 3-coordinate geometry to three H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr20AlSi19N33Cl2O19 by Materials Project

Pr20AlSi19N33O19Cl2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are fourteen inequivalent Pr sites. In the first Pr site, Pr is bonded to five N and three O atoms to form distorted PrN5O3 hexagonal bipyramids that share corners with two PrN3O4 pentagonal bipyramids, an edgeedge with one PrN5O3 hexagonal bipyramid, an edgeedge with one AlN2O2 tetrahedra, and edges with five SiN4 tetrahedra. There are a spread of Pr–N bond distances ranging from 2.53–2.83 Å. There are a spread of Pr–O bond distances ranging from 2.58–2.62 Å. In the second Pr site, Pr is bonded to three N and four O atoms to form distorted PrN3O4 pentagonal bipyramids that share corners with two equivalent PrN5O3 hexagonal bipyramids, a cornercorner with one SiN3O tetrahedra, an edgeedge with one AlN2O2 tetrahedra, and edges with three SiN3O tetrahedra. There are one shorter (2.45 Å) and two longer (2.59 Å) Pr–N bond lengths. There are a spread of Pr–O bond distances ranging from 2.45–2.86 Å. In the third Pr site, Pr is bonded in a 9-coordinate geometry to six N, two equivalent O, and one Cl atom. There are a spread of Pr–N bond distances ranging from 2.49–3.10 Å. Both Pr–O bond lengths are 2.71 Å. The Pr–Cl bond length is 3.23 Å. In the fourth Pr site, Pr is bonded in a 7-coordinate geometry to four N and three O atoms. There are a spread of Pr–N bond distances ranging from 2.36–2.68 Å. There are a spread of Pr–O bond distances ranging from 2.45–2.75 Å. In the fifth Pr site, Pr is bonded in a 8-coordinate geometry to three N, four O, and one Cl atom. There are a spread of Pr–N bond distances ranging from 2.55–2.66 Å. There are a spread of Pr–O bond distances ranging from 2.36–2.87 Å. The Pr–Cl bond length is 3.16 Å. In the sixth Pr site, Pr is bonded in a 6-coordinate geometry to six N and two equivalent O atoms. There are a spread of Pr–N bond distances ranging from 2.40–3.06 Å. Both Pr–O bond lengths are 2.71 Å. In the seventh Pr site, Pr is bonded to three N and four O atoms to form distorted PrN3O4 pentagonal bipyramids that share corners with two equivalent PrN5O3 hexagonal bipyramids, a cornercorner with one SiN4 tetrahedra, an edgeedge with one AlN2O2 tetrahedra, and edges with three SiN2O2 tetrahedra. There are one shorter (2.46 Å) and two longer (2.63 Å) Pr–N bond lengths. There are a spread of Pr–O bond distances ranging from 2.39–2.71 Å. In the eighth Pr site, Pr is bonded in a 8-coordinate geometry to four N and four O atoms. There are a spread of Pr–N bond distances ranging from 2.55–2.83 Å. There are a spread of Pr–O bond distances ranging from 2.47–2.59 Å. In the ninth Pr site, Pr is bonded in a 7-coordinate geometry to four N and three O atoms. There are a spread of Pr–N bond distances ranging from 2.47–2.63 Å. There are two shorter (2.46 Å) and one longer (2.68 Å) Pr–O bond lengths. In the tenth Pr site, Pr is bonded in a 9-coordinate geometry to six N, two equivalent O, and one Cl atom. There are a spread of Pr–N bond distances ranging from 2.51–3.16 Å. Both Pr–O bond lengths are 2.69 Å. The Pr–Cl bond length is 3.17 Å. In the eleventh Pr site, Pr is bonded in a 7-coordinate geometry to four N and three O atoms. There are a spread of Pr–N bond distances ranging from 2.49–2.70 Å. There are a spread of Pr–O bond distances ranging from 2.41–2.48 Å. In the twelfth Pr site, Pr is bonded in a 8-coordinate geometry to five N, two O, and one Cl atom. There are a spread of Pr–N bond distances ranging from 2.37–2.78 Å. Both Pr–O bond lengths are 2.45 Å. The Pr–Cl bond length is 3.20 Å. In the thirteenth Pr site, Pr is bonded in a 6-coordinate geometry to six N and two equivalent O atoms. There are a spread of Pr–N bond distances ranging from 2.43–3.04 Å. Both Pr–O bond lengths are 2.72 Å. In the fourteenth Pr site, Pr is bonded in a 7-coordinate geometry to five N and two O atoms. There are a spread of Pr–N bond distances ranging from 2.42–2.62 Å. There are one shorter (2.64 Å) and one longer (2.79 Å) Pr–O bond lengths. Al is bonded to two equivalent N and two O atoms to form AlN2O2 tetrahedra that share corners with two equivalent SiN3O tetrahedra, edges with two equivalent PrN5O3 hexagonal bipyramids, and edges with two PrN3O4 pentagonal bipyramids. Both Al–N bond lengths are 1.82 Å. There is one shorter (1.79 Å) and one longer (1.80 Å) Al–O bond length. There are eleven inequivalent Si sites. In the first Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share a cornercorner with one AlN2O2 tetrahedra, corners with two SiN3O tetrahedra, an edgeedge with one PrN5O3 hexagonal bipyramid, and an edgeedge with one PrN3O4 pentagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.71–1.73 Å. The Si–O bond length is 1.68 Å. In the second Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with three SiN4 tetrahedra and an edgeedge with one PrN5O3 hexagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.71–1.74 Å. The Si–O bond length is 1.67 Å. In the third Si site, Si is bonded to two equivalent N and two O atoms to form SiN2O2 tetrahedra that share corners with two equivalent SiN3O tetrahedra and edges with two PrN3O4 pentagonal bipyramids. Both Si–N bond lengths are 1.71 Å. There is one shorter (1.67 Å) and one longer (1.69 Å) Si–O bond length. In the fourth Si site, Si is bonded to three N and one O atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.71 Å) and two longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.69 Å. In the fifth Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with three SiN3O tetrahedra and an edgeedge with one PrN3O4 pentagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.70–1.76 Å. The Si–O bond length is 1.68 Å. In the sixth Si site, Si is bonded to three N and one O atom to form corner-sharing SiN3O tetrahedra. There is two shorter (1.71 Å) and one longer (1.75 Å) Si–N bond length. The Si–O bond length is 1.68 Å. In the seventh Si site, Si is bonded to three N and one O atom to form corner-sharing SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.74 Å. The Si–O bond length is 1.68 Å. In the eighth Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share a cornercorner with one PrN3O4 pentagonal bipyramid and corners with two equivalent SiN3O tetrahedra. There is one shorter (1.72 Å) and two longer (1.74 Å) Si–N bond length. The Si–O bond length is 1.71 Å. In the ninth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one PrN3O4 pentagonal bipyramid, corners with two equivalent SiN4 tetrahedra, and edges with two equivalent PrN5O3 hexagonal bipyramids. There are a spread of Si–N bond distances ranging from 1.74–1.76 Å. In the tenth Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with three SiN3O tetrahedra and an edgeedge with one PrN5O3 hexagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.71–1.74 Å. The Si–O bond length is 1.68 Å. In the eleventh Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with three SiN3O tetrahedra and an edgeedge with one PrN5O3 hexagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.70–1.77 Å. There are twenty inequivalent N sites. In the first N site, N is bonded in a 2-coordinate geometry to three Pr and two Si atoms. In the second N site, N is bonded to two Pr and two equivalent Si atoms to form a mixture of distorted edge and corner-sharing NPr2Si2 tetrahedra. In the third N site, N is bonded in a 5-coordinate geometry to three Pr, one Al, and one Si atom. In the fourth N site, N is bonded to two Pr and two Si atoms to form distorted NPr2Si2 trigonal pyramids that share corners with three NPr2Si2 tetrahedra, corners with three OPr3Si tetrahedra, and a cornercorner with one NPr2Si2 trigonal pyramid. In the fifth N site, N is bonded to two Pr and two Si atoms to form distorted NPr2Si2 trigonal pyramids that share corners with two OPr3Si tetrahedra, corners with four NPr3Si tetrahedra, and a cornercorner with one NPr2Si2 trigonal pyramid. In the sixth N site, N is bonded in a distorted linear geometry to three Pr and two Si atoms. In the seventh N site, N is bonded to two Pr and two equivalent Si atoms to form distorted NPr2Si2 tetrahedra that share corners with two equivalent OPr3Si tetrahedra, corners with six NPr2Si2 trigonal pyramids, and an edgeedge with one NPr2Si2 tetrahedra. In the eighth N site, N is bonded in a 2-coordinate geometry to three Pr and two Si atoms. In the ninth N site, N is bonded in a 2-coordinate geometry to three Pr and two Si atoms. In the tenth N site, N is bonded to two Pr and two equivalent Si atoms to form distorted NPr2Si2 tetrahedra that share corners with six NPr2Si2 trigonal pyramids, an edgeedge with one NPr2Si2 tetrahedra, and edges with two equivalent OPr3Si tetrahedra. In the eleventh N site, N is bonded to four Pr and one Si atom to form distorted NPr4Si square pyramids that share corners with two equivalent NPr3Si2 trigonal bipyramids, a cornercorner with one OPr3Al trigonal pyramid, corners with two equivalent NPr2Si2 trigonal pyramids, edges with four OPr3Si tetrahedra, edges with two equivalent NPr3Si2 trigonal bipyramids, and an edgeedge with one NPr3Si trigonal pyramid. In the twelfth N site, N is bonded to three Pr and two Si atoms to form distorted NPr3Si2 trigonal bipyramids that share a cornercorner with one NPr4Si square pyramid, a cornercorner with one NPr3Si tetrahedra, corners with two OPr3Si tetrahedra, a cornercorner with one NPr3Si trigonal pyramid, an edgeedge with one NPr4Si square pyramid, edges with two OPr3Si tetrahedra, an edgeedge with one NPr3Si2 trigonal bipyramid, an edgeedge with one NPr2Si2 trigonal pyramid, and an edgeedge with one OPr3Si trigonal pyramid. In the thirteenth N site, N is bonded to two Pr and two Si atoms to form distorted NPr2Si2 trigonal pyramids that share a cornercorner with one NPr4Si square pyramid, corners with three OPr3Si tetrahedra, corners with four NPr2Si2 tetrahedra, a cornercorner with one NPr2Si2 trigonal pyramid, an edgeedge with one OPr3Si tetrahedra, and an edgeedge with one NPr3Si2 trigonal bipyramid. In the fourteenth N site, N is bonded to two Pr and two Si atoms to form distorted NPr2Si2 trigonal pyramids that share a cornercorner with one NPr4Si square pyramid, corners with three OPr3Si tetrahedra, corners with four NPr2Si2 tetrahedra, a cornercorner with one NPr2Si2 trigonal pyramid, and an edgeedge with one NPr3Si2 trigonal bipyramid. In the fifteenth N site, N is bonded to three Pr and two Si atoms to form distorted NPr3Si2 trigonal bipyramids that share a cornercorner with one NPr4Si square pyramid, a cornercorner with one NPr3Si tetrahedra, corners with two OPr3Si tetrahedra, corners with two OPr3Al trigonal pyramids, an edgeedge with one NPr4Si square pyramid, an edgeedge with one NPr3Si tetrahedra, an edgeedge with one NPr3Si2 trigonal bipyramid, and edges with two NPr3Si trigonal pyramids. In the sixteenth N site, N is bonded to three Pr and one Si atom to form distorted NPr3Si trigonal pyramids that share corners with two equivalent OPr3Si tetrahedra, corners with two equivalent NPr3Si2 trigonal bipyramids, an edgeedge with one NPr4Si square pyramid, edges with two equivalent NPr3Si2 trigonal bipyramids, and an edgeedge with one OPr3Al trigonal pyramid. In the seventeenth N site, N is bonded to four Pr and one Si atom to form distorted NPr4Si square pyramids that share corners with two equivalent OPr3Si tetrahedra, corners with two equivalent NPr3Si2 trigonal bipyramids, corners with two equivalent NPr2Si2 trigonal pyramids, edges with two equivalent NPr3Si tetrahedra, edges with two equivalent OPr3Si tetrahedra, edges with two

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr16Si16N27Cl3O14 by Materials Project

Pr16Si16N27O14Cl3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 4-coordinate geometry to three N3- and two O2- atoms. There are a spread of Pr–N bond distances ranging from 2.27–2.65 Å. There are one shorter (2.33 Å) and one longer (2.43 Å) Pr–O bond lengths. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to four N3- and three O2- atoms. There are a spread of Pr–N bond distances ranging from 2.48–2.61 Å. There are a spread of Pr–O bond distances ranging from 2.38–2.45 Å. In the third Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to three N3- and three O2- atoms. There are a spread of Pr–N bond distances ranging from 2.43–2.55 Å. There are a spread of Pr–O bond distances ranging from 2.31–2.37 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 4-coordinate geometry to six N3- and two O2- atoms. There are a spread of Pr–N bond distances ranging from 2.43–3.09 Å. There are one shorter (2.46 Å) and one longer (2.80 Å) Pr–O bond lengths. In the fifth Pr3+ site, Pr3+ is bonded in a 5-coordinate geometry to four N3- and one Cl1- atom. There are a spread of Pr–N bond distances ranging from 2.39–2.64 Å. The Pr–Cl bond length is 3.25 Å. In the sixth Pr3+ site, Pr3+ is bonded to three N3- and one O2- atom to form distorted PrN3O trigonal pyramids that share corners with two SiN3O tetrahedra. There are two shorter (2.41 Å) and one longer (2.56 Å) Pr–N bond lengths. The Pr–O bond length is 2.30 Å. In the seventh Pr3+ site, Pr3+ is bonded in a 5-coordinate geometry to two N3- and three O2- atoms. There are one shorter (2.32 Å) and one longer (2.58 Å) Pr–N bond lengths. There are a spread of Pr–O bond distances ranging from 2.20–2.50 Å. In the eighth Pr3+ site, Pr3+ is bonded in a distorted rectangular see-saw-like geometry to three N3- and one O2- atom. There are a spread of Pr–N bond distances ranging from 2.41–2.84 Å. The Pr–O bond length is 2.24 Å. In the ninth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to four N3-, three O2-, and one Cl1- atom. There are a spread of Pr–N bond distances ranging from 2.40–2.77 Å. There are a spread of Pr–O bond distances ranging from 2.31–2.96 Å. The Pr–Cl bond length is 3.16 Å. In the tenth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to five N3-, two O2-, and one Cl1- atom. There are a spread of Pr–N bond distances ranging from 2.43–2.78 Å. There are one shorter (2.37 Å) and one longer (2.62 Å) Pr–O bond lengths. The Pr–Cl bond length is 2.95 Å. In the eleventh Pr3+ site, Pr3+ is bonded in a distorted pentagonal planar geometry to three N3- and two Cl1- atoms. There are a spread of Pr–N bond distances ranging from 2.31–2.55 Å. There are one shorter (2.78 Å) and one longer (2.85 Å) Pr–Cl bond lengths. In the twelfth Pr3+ site, Pr3+ is bonded in a 5-coordinate geometry to two N3-, two O2-, and one Cl1- atom. There are one shorter (2.39 Å) and one longer (2.64 Å) Pr–N bond lengths. There are one shorter (2.26 Å) and one longer (2.54 Å) Pr–O bond lengths. The Pr–Cl bond length is 2.93 Å. In the thirteenth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to four N3-, two O2-, and one Cl1- atom. There are a spread of Pr–N bond distances ranging from 2.46–2.58 Å. There are one shorter (2.38 Å) and one longer (2.55 Å) Pr–O bond lengths. The Pr–Cl bond length is 3.00 Å. In the fourteenth Pr3+ site, Pr3+ is bonded in a 4-coordinate geometry to three N3-, two O2-, and two Cl1- atoms. There are a spread of Pr–N bond distances ranging from 2.41–2.65 Å. There are one shorter (2.31 Å) and one longer (2.95 Å) Pr–O bond lengths. There are one shorter (3.00 Å) and one longer (3.37 Å) Pr–Cl bond lengths. In the fifteenth Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to four N3- and two O2- atoms. There are a spread of Pr–N bond distances ranging from 2.55–2.61 Å. There are one shorter (2.34 Å) and one longer (2.42 Å) Pr–O bond lengths. In the sixteenth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to three N3- and four O2- atoms. There are a spread of Pr–N bond distances ranging from 2.56–2.87 Å. There are a spread of Pr–O bond distances ranging from 2.38–2.64 Å. There are sixteen inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a 3-coordinate geometry to two N3- and one O2- atom. There is one shorter (1.78 Å) and one longer (2.01 Å) Si–N bond length. The Si–O bond length is 1.78 Å. In the second Si4+ site, Si4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.66 Å) and one longer (1.67 Å) Si–N bond length. The Si–O bond length is 1.61 Å. In the third Si4+ site, Si4+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.78 Å) and one longer (1.82 Å) Si–N bond length. In the fourth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form distorted SiN3O trigonal pyramids that share a cornercorner with one SiN3O tetrahedra and an edgeedge with one SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.83 Å. The Si–O bond length is 1.70 Å. In the fifth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three N3- atoms. There are a spread of Si–N bond distances ranging from 1.72–1.78 Å. In the sixth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to two N3- and one O2- atom. There is one shorter (1.72 Å) and one longer (1.79 Å) Si–N bond length. The Si–O bond length is 1.65 Å. In the seventh Si4+ site, Si4+ is bonded in a water-like geometry to two N3- atoms. There is one shorter (1.76 Å) and one longer (1.77 Å) Si–N bond length. In the eighth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to two N3- and one O2- atom. There is one shorter (1.78 Å) and one longer (1.79 Å) Si–N bond length. The Si–O bond length is 1.66 Å. In the ninth Si4+ site, Si4+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.79 Å. In the tenth Si4+ site, Si4+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.70 Å) and one longer (1.78 Å) Si–N bond length. In the eleventh Si4+ site, Si4+ is bonded in a distorted trigonal pyramidal geometry to three N3- and one Cl1- atom. There are a spread of Si–N bond distances ranging from 1.68–1.74 Å. The Si–Cl bond length is 2.55 Å. In the twelfth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form distorted SiN3O tetrahedra that share a cornercorner with one SiN4 tetrahedra, a cornercorner with one PrN3O trigonal pyramid, and a cornercorner with one SiN3O trigonal pyramid. There are a spread of Si–N bond distances ranging from 1.65–2.11 Å. The Si–O bond length is 1.65 Å. In the thirteenth Si4+ site, Si4+ is bonded in a single-bond geometry to one N3- atom. The Si–N bond length is 1.84 Å. In the fourteenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form distorted SiN3O tetrahedra that share a cornercorner with one PrN3O trigonal pyramid. There is two shorter (1.69 Å) and one longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.76 Å. In the fifteenth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to two N3- and one O2- atom. There is one shorter (1.80 Å) and one longer (1.83 Å) Si–N bond length. The Si–O bond length is 1.74 Å. In the sixteenth Si4+ site, Si4+ is bonded in a distorted tetrahedral geometry to three N3- and one O2- atom. There is one shorter (1.73 Å) and two longer (1.74 Å) Si–N bond length. The Si–O bond length is 1.61 Å. There are twenty-seven inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two Pr3+, one Si4+, and one N3- atom. The N–N bond length is 1.49 Å. In the second N3- site, N3- is bonded in a 3-coordinate geometry to one Pr3+, two Si4+, and one O2- atom. The N–O bond length is 1.46 Å. In the third N3- site, N3- is bonded in a 4-coordinate geometry to two Pr3+, one Si4+, and one O2- atom. The N–O bond length is 1.52 Å. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to two Pr3+, one Si4+, and one N3- atom. The N–N bond length is 1.44 Å. In the fifth N3- site, N3- is bonded in a 4-coordinate geometry to two Pr3+ and two Si4+ atoms. In the sixth N3- site, N3- is bonded in a 3-coordinate geometry to two Pr3+ and two Si4+ atoms. In the seventh N3- site, N3- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the eighth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the ninth N3- site, N3- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the tenth N3- site, N3- is bonded in a 1-coordinate geometry to two Pr3+, one Si4+, and one N3- atom. The N–N bond length is 1.42 Å. In the eleventh N3- site, N3- is bonded in a 3-coordinate geometry to one Pr3+ and three Si4+ atoms. In the twelfth N3- site, N3- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the thirteenth N3- site, N3- is bonded in a 2-coordinate geometry to one Pr3+, two Si4+, and one N3- atom. In the fourteenth N3- site, N3- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the fifteenth N3- site, N3- is bonded in a 4-coordinate geometry to two Pr3+ and two Si4+ atoms. In the sixteenth N3- site, N3- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the seventeenth N3- site, N3- is bonded in a distorted T-shaped geometry to two Pr3+ and one Si4+ atom. In the eighteenth N3- site, N3- is bonded in a 4-coordinate geometry to two Pr3+ and two Si4+ atoms. In the nineteenth N3- site, N3- is bonded in a 2-coordinate geometry to three Pr3+, one Si4+, and one O2- atom. The N–O bond length is 1.49 Å. In the twentieth N3- site, N3- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the twenty-first N3- site, N3- is bonded in a 3-coordinate geometry to one Pr3+, one Si4+, and one O2- atom. The N–O bond length is 1.68 Å. In the twenty-second N3- site, N3- is bonded in a 1-coordinate geometry to three Pr3+, one Si4+, and one N3- atom. The N–N bond length is 1.69 Å. In the twenty-third N3- site, N3- is bonded in a distorted T-shaped geometry to one Pr3+ and two Si4+ atoms. In the twenty-fourth N3- site, N3- is bonded in a 3-coordinate geometry to three Pr3+ and one Si4+ atom. In the twenty-fifth N3- site, N3- is bonded in a 3-coordinate geometry to one Pr3+, two Si4+, and one O2- atom. The N–O bond length is 1.48 Å. In the twenty-sixth N3- site, N3- is bonded in a 5-coordinate geometry to two Pr3+, one Si4+, and two N3- atoms. In the twenty-seventh N3- site, N3- is bonded in a 1-coordinate geometry to three Pr3+, one Si4+, and one N3- atom. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Pr3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Pr3+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one N3- atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Pr3+ and one N3- atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Pr3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Pr3+, one Si4+, and one N3- atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one N3- atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to four Pr3+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one N3- a

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3LaCl9 by Materials Project

Sr3LaCl9 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to seven Cl1- atoms to form distorted SrCl7 pentagonal bipyramids that share corners with two equivalent SrCl7 pentagonal bipyramids, corners with two equivalent LaCl7 pentagonal bipyramids, and edges with three SrCl7 pentagonal bipyramids. There are a spread of Sr–Cl bond distances ranging from 2.92–3.12 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 2.89–3.17 Å. In the third Sr2+ site, Sr2+ is bonded to seven Cl1- atoms to form distorted SrCl7 pentagonal bipyramids that share corners with two equivalent SrCl7 pentagonal bipyramids, corners with two equivalent LaCl7 pentagonal bipyramids, an edgeedge with one SrCl7 pentagonal bipyramid, and edges with two equivalent LaCl7 pentagonal bipyramids. There are a spread of Sr–Cl bond distances ranging from 2.91–3.11 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 2.92–3.31 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 2.90–3.21 Å. In the sixth Sr2+ site, Sr2+ is bonded to seven Cl1- atoms to form distorted SrCl7 pentagonal bipyramids that share corners with four SrCl7 pentagonal bipyramids, an edgeedge with one LaCl7 pentagonal bipyramid, and edges with two equivalent SrCl7 pentagonal bipyramids. There are a spread of Sr–Cl bond distances ranging from 2.89–3.18 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.80–3.05 Å. In the second La3+ site, La3+ is bonded to seven Cl1- atoms to form distorted LaCl7 pentagonal bipyramids that share corners with four SrCl7 pentagonal bipyramids and edges with three SrCl7 pentagonal bipyramids. There are a spread of La–Cl bond distances ranging from 2.84–3.01 Å. There are eighteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form a mixture of edge and corner-sharing ClSr3La tetrahedra. In the second Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing ClSr3La tetrahedra. In the third Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing ClSr3La tetrahedra. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded in a trigonal planar geometry to two Sr2+ and one La3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one La3+ atom. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Sr2+ and one La3+ atom. In the eighth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one La3+ atom. In the ninth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one La3+ atom. In the tenth Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing ClSr3La tetrahedra. In the eleventh Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing ClSr3La tetrahedra. In the twelfth Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing ClSr3La tetrahedra. In the thirteenth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Sr2+ atoms. In the fourteenth Cl1- site, Cl1- is bonded in a trigonal planar geometry to three Sr2+ atoms. In the fifteenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Sr2+ atoms. In the sixteenth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one La3+ atom. In the seventeenth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one La3+ atom. In the eighteenth Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to two Sr2+ and one La3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3LaCl9 by Materials Project

Ba3LaCl9 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven Cl1- atoms to form distorted BaCl7 pentagonal bipyramids that share corners with two equivalent LaCl7 pentagonal bipyramids. There are a spread of Ba–Cl bond distances ranging from 3.09–3.23 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.07–3.33 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.04–3.24 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.06–3.39 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.07–3.34 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.04–3.35 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.83–3.05 Å. In the second La3+ site, La3+ is bonded to seven Cl1- atoms to form distorted LaCl7 pentagonal bipyramids that share corners with two equivalent BaCl7 pentagonal bipyramids. There are a spread of La–Cl bond distances ranging from 2.84–3.02 Å. There are eighteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three Ba2+ and one La3+ atom to form a mixture of edge and corner-sharing ClBa3La tetrahedra. In the second Cl1- site, Cl1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing ClBa3La tetrahedra. In the third Cl1- site, Cl1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing ClBa3La tetrahedra. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one La3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one La3+ atom. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the eighth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one La3+ atom. In the ninth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one La3+ atom. In the tenth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Ba2+ and one La3+ atom. In the eleventh Cl1- site, Cl1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing ClBa3La tetrahedra. In the twelfth Cl1- site, Cl1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing ClBa3La tetrahedra. In the thirteenth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Ba2+ atoms. In the fourteenth Cl1- site, Cl1- is bonded in a trigonal planar geometry to three Ba2+ atoms. In the fifteenth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Ba2+ atoms. In the sixteenth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one La3+ atom. In the seventeenth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one La3+ atom. In the eighteenth Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to two Ba2+ and one La3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si8C3Cl20 by Materials Project

Si8C3Cl20 is Iron carbide-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight Si8C3Cl20 clusters. there are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to one C4- and three Cl1- atoms to form corner-sharing SiCCl3 tetrahedra. The Si–C bond length is 1.92 Å. All Si–Cl bond lengths are 2.05 Å. In the second Si4+ site, Si4+ is bonded to two C4- and two Cl1- atoms to form a mixture of corner and edge-sharing SiC2Cl2 tetrahedra. There is one shorter (1.92 Å) and one longer (1.93 Å) Si–C bond length. There are one shorter (2.04 Å) and one longer (2.05 Å) Si–Cl bond lengths. In the third Si4+ site, Si4+ is bonded to two C4- and two Cl1- atoms to form a mixture of corner and edge-sharing SiC2Cl2 tetrahedra. There is one shorter (1.91 Å) and one longer (1.92 Å) Si–C bond length. There are one shorter (2.04 Å) and one longer (2.06 Å) Si–Cl bond lengths. In the fourth Si4+ site, Si4+ is bonded to one C4- and three Cl1- atoms to form corner-sharing SiCCl3 tetrahedra. The Si–C bond length is 1.92 Å. There are one shorter (2.04 Å) and two longer (2.05 Å) Si–Cl bond lengths. In the fifth Si4+ site, Si4+ is bonded to one C4- and three Cl1- atoms to form corner-sharing SiCCl3 tetrahedra. The Si–C bond length is 1.92 Å. There are two shorter (2.04 Å) and one longer (2.05 Å) Si–Cl bond lengths. In the sixth Si4+ site, Si4+ is bonded to two C4- and two Cl1- atoms to form a mixture of corner and edge-sharing SiC2Cl2 tetrahedra. There is one shorter (1.93 Å) and one longer (1.95 Å) Si–C bond length. There are one shorter (2.04 Å) and one longer (2.05 Å) Si–Cl bond lengths. In the seventh Si4+ site, Si4+ is bonded to two C4- and two Cl1- atoms to form a mixture of corner and edge-sharing SiC2Cl2 tetrahedra. There is one shorter (1.93 Å) and one longer (1.95 Å) Si–C bond length. Both Si–Cl bond lengths are 2.04 Å. In the eighth Si4+ site, Si4+ is bonded to one C4- and three Cl1- atoms to form corner-sharing SiCCl3 tetrahedra. The Si–C bond length is 1.91 Å. There are one shorter (2.04 Å) and two longer (2.05 Å) Si–Cl bond lengths. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded in a tetrahedral geometry to four Si4+ atoms. In the second C4- site, C4- is bonded in a 4-coordinate geometry to four Si4+ atoms. In the third C4- site, C4- is bonded in a tetrahedral geometry to four Si4+ atoms. There are twenty 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 the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the fifteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the sixteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the seventeenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the eighteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the nineteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the twentieth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsRe2OsSe4Cl3 by Materials Project

CsRe2OsSe4Cl3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.81–3.84 Å. In the second Cs1+ site, Cs1+ is bonded in a distorted cuboctahedral geometry to six Se2- and six Cl1- atoms. There are a spread of Cs–Se bond distances ranging from 3.97–4.01 Å. There are a spread of Cs–Cl bond distances ranging from 4.20–4.24 Å. There are four inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded in a 5-coordinate geometry to two Os2-, four Se2-, and one Cl1- atom. Both Re–Os bond lengths are 2.65 Å. There are three shorter (2.54 Å) and one longer (2.55 Å) Re–Se bond lengths. The Re–Cl bond length is 2.41 Å. In the second Re6+ site, Re6+ is bonded in a 5-coordinate geometry to two Os2-, four Se2-, and one Cl1- atom. There are one shorter (2.65 Å) and one longer (2.66 Å) Re–Os bond lengths. There are three shorter (2.54 Å) and one longer (2.55 Å) Re–Se bond lengths. The Re–Cl bond length is 2.41 Å. In the third Re6+ site, Re6+ is bonded in a 5-coordinate geometry to two Os2-, four Se2-, and one Cl1- atom. There are one shorter (2.65 Å) and one longer (2.66 Å) Re–Os bond lengths. There are three shorter (2.54 Å) and one longer (2.55 Å) Re–Se bond lengths. The Re–Cl bond length is 2.41 Å. In the fourth Re6+ site, Re6+ is bonded in a 5-coordinate geometry to two Os2-, four Se2-, and one Cl1- atom. Both Re–Os bond lengths are 2.65 Å. There are three shorter (2.54 Å) and one longer (2.55 Å) Re–Se bond lengths. The Re–Cl bond length is 2.41 Å. There are two inequivalent Os2- sites. In the first Os2- site, Os2- is bonded in a 1-coordinate geometry to four Re6+, four Se2-, and one Cl1- atom. There are a spread of Os–Se bond distances ranging from 2.51–2.53 Å. The Os–Cl bond length is 2.41 Å. In the second Os2- site, Os2- is bonded in a 1-coordinate geometry to four Re6+, four Se2-, and one Cl1- atom. There are a spread of Os–Se bond distances ranging from 2.51–2.53 Å. The Os–Cl bond length is 2.41 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 9-coordinate geometry to two Re6+ and one Os2- atom. In the second Se2- site, Se2- is bonded in a 9-coordinate geometry to two Re6+ and one Os2- atom. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to one Cs1+, two Re6+, and one Os2- atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cs1+, two Re6+, and one Os2- atom. In the fifth Se2- site, Se2- is bonded in a 7-coordinate geometry to one Cs1+, two Re6+, and one Os2- atom. In the sixth Se2- site, Se2- is bonded in a 7-coordinate geometry to one Cs1+, two Re6+, and one Os2- atom. In the seventh Se2- site, Se2- is bonded in a 7-coordinate geometry to one Cs1+, two Re6+, and one Os2- atom. In the eighth Se2- site, Se2- is bonded in a 7-coordinate geometry to one Cs1+, two Re6+, and one Os2- atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Cs1+ and one Os2- atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Cs1+ and one Re6+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Cs1+ and one Re6+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Cs1+ and one Re6+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Cs1+ and one Os2- atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Cs1+ and one Re6+ atom.

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