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DOE OSTI2020

Materials Data on VTe4Cl4O by Materials Project

VTe3OCl4Te crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional and consists of sixteen telloy molecules and one VTe3OCl4 framework. In the VTe3OCl4 framework, V2+ is bonded to two equivalent O2- and four Cl1- atoms to form distorted corner-sharing VCl4O2 octahedra. The corner-sharing octahedral tilt angles are 0°. There is one shorter (1.70 Å) and one longer (1.99 Å) V–O bond length. There are a spread of V–Cl bond distances ranging from 2.40–2.46 Å. There are three inequivalent Te1+ sites. In the first Te1+ site, Te1+ is bonded in a distorted bent 120 degrees geometry to two Cl1- atoms. There are one shorter (3.28 Å) and one longer (3.33 Å) Te–Cl bond lengths. In the second Te1+ site, Te1+ is bonded in a single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.13 Å. In the third Te1+ site, Te1+ is bonded in a single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.22 Å. O2- is bonded in a linear geometry to two equivalent V2+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one V2+ and one Te1+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one V2+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one V2+ and two Te1+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one V2+ and one Te1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P5HC(NCl6)3 by Materials Project

CHCl2P4N3Cl10PCl6 crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of eight dichloromethane molecules, eight P4N3Cl10 clusters, and eight PCl6 clusters. In each P4N3Cl10 cluster, there are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to three N3- and one Cl1- atom to form corner-sharing PN3Cl tetrahedra. There is one shorter (1.59 Å) and two longer (1.60 Å) P–N bond length. The P–Cl bond length is 2.04 Å. In the second P5+ site, P5+ is bonded to one N3- and three Cl1- atoms to form corner-sharing PNCl3 tetrahedra. The P–N bond length is 1.54 Å. There is two shorter (1.99 Å) and one longer (2.00 Å) P–Cl bond length. In the third P5+ site, P5+ is bonded to one N3- and three Cl1- atoms to form corner-sharing PNCl3 tetrahedra. The P–N bond length is 1.56 Å. There is two shorter (1.99 Å) and one longer (2.00 Å) P–Cl bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In each PCl6 cluster, P5+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.17 Å) and two longer (2.18 Å) P–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H6PtN2ClO5 by Materials Project

PtN2H6OClO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of eight ClO4 clusters and four PtN2H6O clusters. In each ClO4 cluster, there are four 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 1.47 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.48 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. Cl1- is bonded in a tetrahedral geometry to four O2- atoms. In each PtN2H6O cluster, there are two inequivalent Pt5+ sites. In the first Pt5+ site, Pt5+ is bonded in a rectangular see-saw-like geometry to two N and two O2- atoms. Both Pt–N bond lengths are 2.07 Å. There is one shorter (1.96 Å) and one longer (1.97 Å) Pt–O bond length. In the second Pt5+ site, Pt5+ is bonded in a rectangular see-saw-like geometry to two N and two O2- atoms. Both Pt–N bond lengths are 2.07 Å. There is one shorter (1.96 Å) and one longer (1.97 Å) Pt–O bond length. There are four inequivalent N sites. In the first N site, N is bonded in a trigonal non-coplanar geometry to one Pt5+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N site, N is bonded in a trigonal non-coplanar geometry to one Pt5+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the third N site, N is bonded in a trigonal non-coplanar geometry to one Pt5+ and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the fourth N site, N is bonded in a trigonal non-coplanar geometry to one Pt5+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two Pt5+ atoms. In the second O2- site, O2- is bonded in an L-shaped geometry to two Pt5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Cu5H8(Cl4O3)2 by Materials Project

K2Cu5H8(O3Cl4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 1-coordinate geometry to one H1+, two equivalent O2-, and seven Cl1- atoms. The K–H bond length is 2.89 Å. There are one shorter (2.76 Å) and one longer (3.07 Å) K–O bond lengths. There are a spread of K–Cl bond distances ranging from 3.24–3.61 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to two equivalent O2- and four Cl1- atoms. Both Cu–O bond lengths are 2.00 Å. There are two shorter (2.32 Å) and two longer (2.94 Å) Cu–Cl bond lengths. In the second Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to two O2- and three Cl1- atoms. There are one shorter (1.98 Å) and one longer (2.02 Å) Cu–O bond lengths. There are a spread of Cu–Cl bond distances ranging from 2.21–2.91 Å. In the third Cu2+ site, Cu2+ is bonded to three O2- and three Cl1- atoms to form distorted edge-sharing CuCl3O3 octahedra. There are one shorter (2.01 Å) and two longer (2.04 Å) Cu–O bond lengths. There are a spread of Cu–Cl bond distances ranging from 2.27–2.73 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.98 Å. There are three 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 three Cu2+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+ and two H1+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cu2+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent K1+ and one Cu2+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three equivalent K1+ and one Cu2+ atom. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one K1+ and three Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCd6H4C12ClO26 by Materials Project

KCd6C12H4O26Cl crystallizes in the triclinic P1 space group. The structure is three-dimensional. K1+ is bonded in a distorted q4 geometry to four H1+ and six O2- atoms. There are two shorter (2.69 Å) and two longer (2.70 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.92–3.00 Å. There are six inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Cd–O bond distances ranging from 2.25–2.86 Å. The Cd–Cl bond length is 2.89 Å. In the second Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cd–O bond distances ranging from 2.27–2.65 Å. In the third Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cd–O bond distances ranging from 2.32–2.65 Å. In the fourth Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Cd–O bond distances ranging from 2.28–2.72 Å. The Cd–Cl bond length is 2.92 Å. In the fifth Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cd–O bond distances ranging from 2.26–2.69 Å. In the sixth Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cd–O bond distances ranging from 2.30–2.69 Å. There are twelve inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the third C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the fourth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the fifth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the sixth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the seventh C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the eighth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the ninth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the tenth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the eleventh C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the twelfth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one K1+ and one H1+ atom. The H–H bond length is 0.75 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one K1+ and one H1+ atom. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one K1+ and one H1+ atom. The H–H bond length is 0.75 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one K1+ and one H1+ atom. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one Cl1- atom. The O–Cl bond length is 1.56 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Cd2+, and one C3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one C3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one C3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one C3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Cd2+ and one C3+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C3+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Cd2+ and one C3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Cd2+ and one C3+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one C3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Cd2+ and one C3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Cd2+ and one C3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one C3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Cd2+ and one C3+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one C3+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Cd2+ and one C3+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one C3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one C3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to two Cd2+ and one C3+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one C3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C3+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Cd2+, and one C3+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one Cl1- atom. The O–Cl bond length is 1.56 Å. Cl1- is bonded in a distorted water-like geometry to two Cd2+ and two O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H16RhN5(ClO4)2 by Materials Project

RhN5H16(ClO4)2 is Cotunnite structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of eight ClO4 clusters and four RhN5H16 clusters. In each ClO4 cluster, there are four 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 1.47 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 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. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. Cl1- is bonded in a tetrahedral geometry to four O2- atoms. In each RhN5H16 cluster, Rh3+ is bonded in an octahedral geometry to five N+0.20- and one H1+ atom. There are a spread of Rh–N bond distances ranging from 2.10–2.27 Å. The Rh–H bond length is 1.56 Å. There are five inequivalent N+0.20- sites. In the first N+0.20- site, N+0.20- is bonded in a distorted trigonal non-coplanar geometry to one Rh3+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N+0.20- site, N+0.20- is bonded in a distorted trigonal non-coplanar geometry to one Rh3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the third N+0.20- site, N+0.20- is bonded in a distorted trigonal non-coplanar geometry to one Rh3+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N+0.20- site, N+0.20- is bonded in a distorted trigonal non-coplanar geometry to one Rh3+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fifth N+0.20- site, N+0.20- is bonded in a trigonal non-coplanar geometry to one Rh3+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one Rh3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2HI2ClO6 by Materials Project

K2HO6I2Cl crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of K–O bond distances ranging from 2.80–2.99 Å. There are one shorter (3.22 Å) and one longer (3.33 Å) K–Cl bond lengths. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of K–O bond distances ranging from 2.82–3.17 Å. There are one shorter (3.22 Å) and one longer (3.31 Å) K–Cl bond lengths. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and two equivalent I5+ atoms. There are one shorter (1.82 Å) and one longer (2.96 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one H1+, and one I5+ atom. The O–I bond length is 1.96 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one H1+, and one I5+ atom. The O–I bond length is 1.84 Å. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two I5+ atoms. There are one shorter (1.86 Å) and one longer (2.51 Å) O–I bond lengths. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- and one Cl1- atom. The I–Cl bond length is 3.09 Å. In the second I5+ site, I5+ is bonded in a 4-coordinate geometry to four O2- and one Cl1- atom. The I–Cl bond length is 3.07 Å. Cl1- is bonded in a 6-coordinate geometry to four K1+ and two I5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BeClO by Materials Project

(BeO)2Cl2 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of six BeO sheets oriented in the (0, 0, 1) direction and six Cl2 sheets oriented in the (0, 0, 1) direction. In each BeO sheet, Be is bonded in a trigonal planar geometry to three equivalent O atoms. All Be–O bond lengths are 1.56 Å. O is bonded in a trigonal planar geometry to three equivalent Be atoms. In each Cl2 sheet, Cl is bonded in a hexagonal planar geometry to six equivalent Cl atoms. All Cl–Cl bond lengths are 2.71 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLaCl5 by Materials Project

SrLaCl5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.03–3.70 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.05–3.57 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 2.88–2.94 Å. In the second 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 2.88–2.95 Å. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+ and two La3+ atoms. In the second Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted corner and edge-sharing ClSr3La tetrahedra. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two equivalent La3+ atoms. In the fourth Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted corner and edge-sharing ClSr3La tetrahedra. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Sr2+ and two La3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Sr2+ and two La3+ atoms. In the seventh Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted corner and edge-sharing ClSr3La tetrahedra. In the eighth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Sr2+ and two equivalent La3+ atoms. In the ninth Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted corner and edge-sharing ClSr3La tetrahedra. In the tenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Sr2+ and two La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCd2H16(Cl3O4)2 by Materials Project

SrCd2H14O7Cl6H2O crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two water molecules and one SrCd2H14O7Cl6 sheet oriented in the (0, -1, 1) direction. In the SrCd2H14O7Cl6 sheet, Sr2+ is bonded in a 7-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Sr–O bond distances ranging from 2.60–2.80 Å. The Sr–Cl bond length is 3.17 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six Cl1- atoms to form edge-sharing CdCl6 octahedra. There are a spread of Cd–Cl bond distances ranging from 2.60–2.79 Å. In the second Cd2+ site, Cd2+ is bonded to six Cl1- atoms to form edge-sharing CdCl6 octahedra. There are a spread of Cd–Cl bond distances ranging from 2.51–2.94 Å. There are fourteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 0.99 Å. The H–Cl bond length is 2.10 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Sr2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Sr2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one Sr2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one Sr2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to one Sr2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to one Sr2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Cd2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Cd2+ atoms. In the third Cl1- site, Cl1- is bonded in a water-like geometry to two Cd2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sr2+ and one Cd2+ atom. In the fifth Cl1- site, Cl1- is bonded in a water-like geometry to two Cd2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaYCl5 by Materials Project

BaYCl5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.19–3.80 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 3.16–3.64 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Cl1- atoms to form corner-sharing YCl6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Y–Cl bond distances ranging from 2.59–2.74 Å. In the second Y3+ site, Y3+ is bonded to six Cl1- atoms to form corner-sharing YCl6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Y–Cl bond distances ranging from 2.61–2.74 Å. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Ba2+ and one Y3+ atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Ba2+ and one Y3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Ba2+ and two Y3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Ba2+ and two Y3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Ba2+ and one Y3+ atom. In the seventh Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the ninth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Y3+ atom. In the tenth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Y3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaY3Cl11 by Materials Project

BaY3Cl11 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded to four Cl1- atoms to form distorted BaCl4 trigonal pyramids that share corners with four YCl6 octahedra. The corner-sharing octahedra tilt angles range from 26–49°. There are a spread of Ba–Cl bond distances ranging from 2.93–2.99 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Cl1- atoms to form YCl6 octahedra that share corners with five YCl6 octahedra and a cornercorner with one BaCl4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 5–30°. There are a spread of Y–Cl bond distances ranging from 2.62–2.68 Å. In the second Y3+ site, Y3+ is bonded to six Cl1- atoms to form corner-sharing YCl6 octahedra. The corner-sharing octahedra tilt angles range from 5–17°. There are a spread of Y–Cl bond distances ranging from 2.64–2.68 Å. In the third Y3+ site, Y3+ is bonded to six Cl1- atoms to form YCl6 octahedra that share corners with three YCl6 octahedra and corners with three equivalent BaCl4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 11–30°. There are a spread of Y–Cl bond distances ranging from 2.63–2.68 Å. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Y3+ atoms. In the second Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Y3+ atoms. In the third Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the fourth Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a linear geometry to two Y3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a linear geometry to two Y3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the eighth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the ninth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the tenth Cl1- site, Cl1- is bonded in a linear geometry to two Y3+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a linear geometry to two Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Y5Cl19 by Materials Project

Ba2Y5Cl19 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to four Cl1- atoms to form distorted BaCl4 tetrahedra that share corners with four YCl6 octahedra. The corner-sharing octahedra tilt angles range from 30–53°. There are two shorter (2.94 Å) and two longer (2.97 Å) Ba–Cl bond lengths. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Cl1- atoms to form YCl6 octahedra that share corners with five YCl6 octahedra and a cornercorner with one BaCl4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–33°. There are a spread of Y–Cl bond distances ranging from 2.60–2.68 Å. In the second Y3+ site, Y3+ is bonded to six Cl1- atoms to form YCl6 octahedra that share corners with three YCl6 octahedra and corners with three equivalent BaCl4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–33°. There are a spread of Y–Cl bond distances ranging from 2.62–2.70 Å. In the third Y3+ site, Y3+ is bonded to six Cl1- atoms to form corner-sharing YCl6 octahedra. The corner-sharing octahedra tilt angles range from 9–20°. There are a spread of Y–Cl bond distances ranging from 2.65–2.69 Å. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the second Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the third Cl1- site, Cl1- is bonded in a linear geometry to two Y3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the fifth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the sixth Cl1- site, Cl1- is bonded in a linear geometry to two Y3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Y3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the ninth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Y3+ atoms. In the tenth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaY3Cl11 by Materials Project

BaY3Cl11 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 2.87–3.64 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Cl1- atoms to form corner-sharing YCl6 octahedra. The corner-sharing octahedra tilt angles range from 3–31°. There are a spread of Y–Cl bond distances ranging from 2.63–2.67 Å. In the second Y3+ site, Y3+ is bonded to six Cl1- atoms to form corner-sharing YCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–31°. There are two shorter (2.64 Å) and four longer (2.67 Å) Y–Cl bond lengths. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two equivalent Y3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Y3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Y3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Y3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Y3+ atoms. Both Cl–Y bond lengths are 2.67 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Cu4Cl10O by Materials Project

Li4Cu4OCl10 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Cl1- atoms to form distorted corner-sharing LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Li–Cl bond distances ranging from 2.41–3.04 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of Li–Cl bond distances ranging from 2.49–3.03 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to one O2- and four Cl1- atoms. The Cu–O bond length is 2.00 Å. There are a spread of Cu–Cl bond distances ranging from 2.23–2.98 Å. In the second Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to one O2- and four Cl1- atoms. The Cu–O bond length is 1.91 Å. There are a spread of Cu–Cl bond distances ranging from 2.27–2.78 Å. O2- is bonded to four Cu2+ atoms to form OCu4 tetrahedra that share corners with two equivalent ClLi3Cu trigonal pyramids. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Li1+ and one Cu2+ atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Li1+ and two Cu2+ atoms. In the third Cl1- site, Cl1- is bonded to three Li1+ and one Cu2+ atom to form distorted ClLi3Cu trigonal pyramids that share a cornercorner with one OCu4 tetrahedra and corners with two equivalent ClLi3Cu trigonal pyramids. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Li1+ and two Cu2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Cu2+ atoms. In the sixth Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLaCl5 by Materials Project

BaLaCl5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first 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 3.06–3.74 Å. In the second 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 3.14–3.38 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to seven Cl1- atoms to form distorted edge-sharing LaCl7 pentagonal bipyramids. There are a spread of La–Cl bond distances ranging from 2.76–3.00 Å. In the second La3+ site, La3+ is bonded to seven Cl1- atoms to form distorted edge-sharing LaCl7 pentagonal bipyramids. There are a spread of La–Cl bond distances ranging from 2.72–3.17 Å. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Ba2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Ba2+ and two La3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two La3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two Ba2+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded in a trigonal planar geometry to two Ba2+ and one La3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the seventh Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Ba2+ and one La3+ atom. In the eighth Cl1- site, Cl1- is bonded in a trigonal planar geometry to one Ba2+ and two La3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to one Ba2+ and two La3+ atoms. In the tenth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Ba2+ and one La3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5La2Cl16 by Materials Project

Sr5La2Cl16 crystallizes in the orthorhombic Ccce space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to eight Cl1- atoms to form distorted SrCl8 hexagonal bipyramids that share corners with two equivalent LaCl6 octahedra and edges with two equivalent LaCl6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Sr–Cl bond distances ranging from 3.07–3.15 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 2.93–3.12 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are four shorter (2.86 Å) and four longer (3.48 Å) Sr–Cl bond lengths. La3+ is bonded to six Cl1- atoms to form LaCl6 octahedra that share corners with two equivalent SrCl8 hexagonal bipyramids and edges with two equivalent SrCl8 hexagonal bipyramids. There are four shorter (2.74 Å) and two longer (2.82 Å) La–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Sr2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one La3+ atom. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Sr2+ and one La3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one La3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3LaCl9 by Materials Project

Ba3LaCl9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first 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 3.15–3.50 Å. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 2.98–3.79 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 3.08–3.50 Å. La3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.70–2.83 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Ba2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Ba2+ and one La3+ atom. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to one Ba2+ and one La3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Ba2+ atoms. In the fifth Cl1- site, Cl1- is bonded to four Ba2+ atoms to form a mixture of distorted edge and corner-sharing ClBa4 tetrahedra. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Ba2+ and one La3+ atom.

36 MATERIALS SCIENCE↗