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Materials Data on Sb2H10C3NCl9 by Materials Project

CSbCl2CSbH4Cl(H2)4(CHCl)2CClCCl2SbHCl2SbCl2NHClNH2Cl(HCl)2Cl2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one chloramine molecule, one chloramine molecule, one chlorine molecule, one chloromethane molecule, two chloromethane molecules, one dichloroantimony molecule, one dichloromethane molecule, two hydrochloric acid molecules, five hydrogen molecules, one CSbCl2 cluster, one CSbH4Cl cluster, and one SbHCl2 cluster. In the CSbCl2 cluster, C+1.33- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one Cl1- atom. The C–Sb bond length is 2.13 Å. The C–Cl bond length is 1.67 Å. Sb3+ is bonded in an L-shaped geometry to one C+1.33- and one Cl1- atom. The Sb–Cl bond length is 2.44 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one C+1.33- atom. In the CSbH4Cl cluster, C+1.33- is bonded in a distorted tetrahedral geometry to three H1+ and one Cl1- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–Cl bond length is 1.82 Å. Sb3+ is bonded in a distorted L-shaped geometry to one H1+ and one Cl1- atom. The Sb–H bond length is 1.73 Å. The Sb–Cl bond length is 2.66 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Sb3+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. Cl1- is bonded in a distorted single-bond geometry to one C+1.33- and one Sb3+ atom. In the SbHCl2 cluster, Sb3+ is bonded in a T-shaped geometry to one H1+ and two Cl1- atoms. The Sb–H bond length is 1.82 Å. There are one shorter (2.50 Å) and one longer (2.86 Å) Sb–Cl bond lengths. H1+ is bonded in a single-bond geometry to one Sb3+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiSi4(NCl7)2 by Materials Project

TiSi4(NCl7)2 is beta Np structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four TiSi4(NCl7)2 clusters. Ti4+ is bonded in a 4-coordinate geometry to two N3- and two Cl1- atoms. There are one shorter (2.02 Å) and one longer (2.03 Å) Ti–N bond lengths. There are one shorter (2.19 Å) and one longer (2.20 Å) Ti–Cl bond lengths. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to one N3- and three Cl1- atoms to form corner-sharing SiNCl3 tetrahedra. The Si–N bond length is 1.73 Å. All Si–Cl bond lengths are 2.05 Å. In the second Si4+ site, Si4+ is bonded to one N3- and three Cl1- atoms to form corner-sharing SiNCl3 tetrahedra. The Si–N bond length is 1.71 Å. There are two shorter (2.04 Å) and one longer (2.08 Å) Si–Cl bond lengths. In the third Si4+ site, Si4+ is bonded to one N3- and three Cl1- atoms to form corner-sharing SiNCl3 tetrahedra. The Si–N bond length is 1.73 Å. There are one shorter (2.04 Å) and two longer (2.05 Å) Si–Cl bond lengths. In the fourth Si4+ site, Si4+ is bonded to one N3- and three Cl1- atoms to form corner-sharing SiNCl3 tetrahedra. The Si–N bond length is 1.72 Å. There are two shorter (2.04 Å) and one longer (2.07 Å) Si–Cl bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one Ti4+ and two Si4+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to one Ti4+ and two Si4+ atoms. There are fourteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted 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 Ti4+ 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 Ti4+ 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K6Fe24S26Cl by Materials Project

K6Fe24S26Cl crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 9-coordinate geometry to eight S and one Cl atom. There are a spread of K–S bond distances ranging from 3.17–3.33 Å. The K–Cl bond length is 2.98 Å. In the second K site, K is bonded in a 9-coordinate geometry to eight S and one Cl atom. There are four shorter (3.18 Å) and four longer (3.37 Å) K–S bond lengths. The K–Cl bond length is 3.04 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to four S atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.15–2.19 Å. In the second Fe site, Fe is bonded to four S atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.15–2.19 Å. There are five inequivalent S sites. In the first S site, S is bonded in a 4-coordinate geometry to four equivalent Fe atoms. In the second S site, S is bonded in a 6-coordinate geometry to two equivalent K and four equivalent Fe atoms. In the third S site, S is bonded in a 5-coordinate geometry to one K and four equivalent Fe atoms. In the fourth S site, S is bonded in a 6-coordinate geometry to two equivalent K and four equivalent Fe atoms. In the fifth S site, S is bonded in a 6-coordinate geometry to three K and three Fe atoms. Cl is bonded in an octahedral geometry to six K atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnH4(ClO3)2 by Materials Project

ZnH4(O3Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zn is bonded in an octahedral geometry to six O atoms. There are a spread of Zn–O bond distances ranging from 2.09–2.19 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the second H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Zn and one Cl atom. The O–Cl bond length is 1.59 Å. In the second O site, O is bonded in a trigonal planar geometry to one Zn, one H, and one Cl atom. The O–Cl bond length is 1.59 Å. In the third O site, O is bonded in a distorted water-like geometry to one Zn and two H atoms. Cl is bonded in a bent 120 degrees geometry to two O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Ti6S3(ClO5)3 by Materials Project

La5Ti6S3Cl3O15 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to two equivalent S2-, six O2-, and two equivalent Cl1- atoms. Both La–S bond lengths are 3.21 Å. There are a spread of La–O bond distances ranging from 2.55–2.79 Å. Both La–Cl bond lengths are 2.84 Å. In the second La3+ site, La3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are two shorter (2.56 Å) and four longer (2.58 Å) La–O bond lengths. In the third La3+ site, La3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are two shorter (2.59 Å) and four longer (2.61 Å) La–O bond lengths. In the fourth La3+ site, La3+ is bonded in a 10-coordinate geometry to three S2-, six O2-, and one Cl1- atom. There are two shorter (2.80 Å) and one longer (3.12 Å) La–S bond lengths. There are a spread of La–O bond distances ranging from 2.65–2.87 Å. The La–Cl bond length is 3.26 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to one S2-, six O2-, and one Cl1- atom. The La–S bond length is 2.86 Å. There are a spread of La–O bond distances ranging from 2.46–2.73 Å. The La–Cl bond length is 2.91 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- and one Cl1- atom. There is three shorter (1.86 Å) and two longer (2.05 Å) Ti–O bond length. The Ti–Cl bond length is 2.69 Å. In the second Ti4+ site, Ti4+ is bonded to one S2- and five O2- atoms to form distorted corner-sharing TiSO5 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. The Ti–S bond length is 2.42 Å. There are a spread of Ti–O bond distances ranging from 1.90–2.05 Å. In the third Ti4+ site, Ti4+ is bonded to one S2- and five O2- atoms to form distorted corner-sharing TiSO5 octahedra. The corner-sharing octahedral tilt angles are 44°. The Ti–S bond length is 2.35 Å. There are a spread of Ti–O bond distances ranging from 1.87–2.10 Å. In the fourth Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Ti–O bond distances ranging from 1.85–2.04 Å. The Ti–Cl bond length is 2.62 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted bent 120 degrees geometry to two La3+ and one Ti4+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two La3+ and one Ti4+ atom. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded to two equivalent La3+ and two Ti4+ atoms to form distorted edge-sharing OLa2Ti2 tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded to two equivalent La3+ and two equivalent Ti4+ atoms to form distorted edge-sharing OLa2Ti2 tetrahedra. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded to two equivalent La3+ and two equivalent Ti4+ atoms to form distorted edge-sharing OLa2Ti2 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ti4+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one La3+ and one Ti4+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two La3+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H22RuN7(ClO2)4 by Materials Project

(RuN3H6)2(NH4)2(N3H12Cl)2(ClO4)4Cl2 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two ammonium molecules, two hydrochloric acid molecules, four ClO4 clusters, two N3H12Cl clusters, and two RuN3H6 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 N3H12Cl cluster, there are two inequivalent N1- sites. In the first N1- site, N1- 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. In the second N1- site, N1- is bonded in a tetrahedral geometry to four H1+ atoms. There is three shorter (1.03 Å) and one longer (1.07 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 N1- and one Cl1- atom. The H–Cl bond length is 2.07 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N1- and one Cl1- atom. The H–Cl bond length is 1.94 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. Cl1- is bonded in a distorted single-bond geometry to three H1+ atoms. In each RuN3H6 cluster, Ru5+ is bonded in a trigonal non-coplanar geometry to three N1- atoms. There is two shorter (1.88 Å) and one longer (1.94 Å) Ru–N bond length. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted trigonal planar geometry to one Ru5+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N1- site, N1- is bonded in a distorted trigonal non-coplanar geometry to one Ru5+ and two equivalent 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 N1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsHPb4(ClO)4 by Materials Project

Pb4AsH(OCl)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to one O2- and six Cl1- atoms. The Pb–O bond length is 2.39 Å. There are a spread of Pb–Cl bond distances ranging from 2.87–3.62 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.37–2.58 Å. There are a spread of Pb–Cl bond distances ranging from 2.95–3.53 Å. In the third 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 2.48–2.67 Å. There are a spread of Pb–Cl bond distances ranging from 3.20–3.40 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.49 Å. There are a spread of Pb–Cl bond distances ranging from 2.98–3.50 Å. As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.80–1.86 Å. H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.71 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+, one As3+, and one Cl1- atom. The O–Cl bond length is 3.39 Å. 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 1-coordinate geometry to two Pb2+, one As3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one H1+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Pb2+ and one O2- atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three equivalent 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 4-coordinate geometry to four Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoH4C4(NCl2)2 by Materials Project

Co(HCl)4(C2N)2 is Cotunnite structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ch3nc molecules and four Co(HCl)4 clusters. In each Co(HCl)4 cluster, Co2+ is bonded in a 5-coordinate geometry to one H1+ and four Cl1- atoms. The Co–H bond length is 1.48 Å. There are a spread of Co–Cl bond distances ranging from 2.20–2.48 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Cl1- atom. The H–Cl bond length is 1.30 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Cl1- atom. The H–Cl bond length is 1.30 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Cl1- atom. The H–Cl bond length is 1.30 Å. In the fourth H1+ site, H1+ is bonded in an L-shaped geometry to one Co2+ and one Cl1- atom. The H–Cl bond length is 1.84 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Co2+ and one H1+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Co2+ and one H1+ atom. In the third Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Co2+ and one H1+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Co2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCa4B22H18ClO46 by Materials Project

KCa4B22H18O46Cl crystallizes in the triclinic P1 space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to six O and two equivalent Cl atoms. There are a spread of K–O bond distances ranging from 2.80–3.33 Å. There are one shorter (3.29 Å) and one longer (3.35 Å) K–Cl bond lengths. There are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.86 Å. In the second Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.82 Å. In the third Ca site, Ca is bonded in a 9-coordinate geometry to eight O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.45–2.78 Å. The Ca–Cl bond length is 2.76 Å. In the fourth Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.81 Å. There are twenty-two inequivalent B sites. In the first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There is one shorter (1.48 Å) and three longer (1.49 Å) B–O bond length. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.51 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.36 Å) and one longer (1.41 Å) B–O bond length. In the seventh B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the eighth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. In the ninth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. In the tenth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the eleventh B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the twelfth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.35 Å) and two longer (1.39 Å) B–O bond length. In the thirteenth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the fourteenth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.49 Å. In the fifteenth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the sixteenth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.35 Å) and two longer (1.39 Å) B–O bond length. In the seventeenth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.38 Å. In the eighteenth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.50 Å. In the nineteenth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the twentieth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the twenty-first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. In the twenty-second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. There are eighteen inequivalent H sites. In the first H site, H is bonded in a distorted bent 150 degrees geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. In the second H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the third H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.62 Å) H–O bond length. In the fourth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the seventh H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the ninth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the eleventh H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the thirteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fourteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the seventeenth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. In the eighteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are forty-six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Ca and two B atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Ca, and two B atoms. In the third O site, O is bonded in a bent 120 degrees geometry to one K, one Ca, and two B atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two Ca and two B atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two Ca and two B atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the eighth O site, O is bonded in a 2-coordinate geometry to one Ca, one B, and one H atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Ca and two B atoms. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to two B and one H atom. In the fifteenth O site, O is bonded in a 2-coordinate geometry to one Ca, one B, and one H atom. In the sixteenth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Ca, and two B atoms. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to one Ca and two B atoms. In the eighteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the twentieth O site, O is bonded in a distorted bent 120 degrees geometry to two Ca and two B atoms. In the twenty-first O site, O is bonded in a bent 120 degrees geometry to one Ca and two B atoms. In the twenty-second O site, O is bonded in a distorted bent 120 degrees geometry to two Ca and two B atoms. In the twenty-third O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the twenty-fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the twenty-fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the twenty-sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one B, and one H atom. In the twenty-seventh O site, O is bonded in a bent 120 degrees geometry to one Ca and two B atoms. In the twenty-eighth O site, O is bonded in a distorted bent 120 degrees geometry to two B and one H atom. In the twenty-ninth O site, O is bonded in a distorted trigonal planar geometry to one B and two H atoms. In the thirtieth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the thirty-first O site, O is bonded in a bent 120 degrees geometry to one K, one Ca, and two B atoms. In the thirty-second O site, O is bonded in a distorted trigonal planar geometry to two B and one H atom. In the thirty-third O site, O is bonded in a distorted trigonal planar geometry to two B and one H atom. In the thirty-fourth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the thirty-fifth O site, O is bonded in a distorted bent 120 degrees geometry to one B and two H atoms. In the thirty-sixth O site, O is bonded in a 2-coordinate geometry to one B and two H atoms. In the thirty-seventh O site, O is bonded in a bent 120 degrees geometry to one Ca and two B atoms. In the thirty-eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one B, and one H atom. In the thirty-ninth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the fortieth O site, O is bonded in a bent 120 degrees geometry to one B and one H atom. In the forty-first O site, O is bonded in a distorted trigonal planar geometry to one B and two H atoms. In the forty-second O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the forty-third O site, O is bonded in a distorted water-like geometry to one K, one Ca, and two H atoms. In the forty-fourth O site, O is bonded in a water-like geometry to one K and two H atoms. In the forty-fifth O site, O is bonded in a bent 120 degrees geometry to one B and one H atom. In the forty-sixth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. Cl is bonded in a 1-coordinate geometry to two equivalent K and one Ca atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg2H2C2NCl5 by Materials Project

Hg2C2NH2Cl5 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Hg2C2NH2Cl5 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to six Cl1- atoms to form HgCl6 octahedra that share corners with four equivalent HgCl4 trigonal pyramids and an edgeedge with one HgCl6 octahedra. There are a spread of Hg–Cl bond distances ranging from 2.99–3.33 Å. In the second Hg2+ site, Hg2+ is bonded to four Cl1- atoms to form distorted HgCl4 trigonal pyramids that share corners with four equivalent HgCl6 octahedra and corners with two equivalent HgCl4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 55–83°. There are a spread of Hg–Cl bond distances ranging from 2.38–2.94 Å. There are two inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one Cl1- atom. The C–Cl bond length is 1.59 Å. N3- is bonded in a distorted bent 150 degrees geometry to one C1+ and one H1+ atom. The N–H bond length is 1.04 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Cl1- atom. The H–Cl bond length is 1.32 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Cl1- atom. The H–Cl bond length is 2.07 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg2+ and one H1+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Hg2+ and one C1+ atom. In the third Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Hg2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Hg2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Hg2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsClO3 by Materials Project

CsO3Cl crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Cs–O bond distances ranging from 3.27–3.54 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to four equivalent Cs and one Cl atom. The O–Cl bond length is 1.51 Å. In the second O site, O is bonded in a distorted single-bond geometry to four equivalent Cs and one Cl atom. The O–Cl bond length is 1.52 Å. Cl is bonded in a trigonal non-coplanar geometry to three O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi12Cl5O16 by Materials Project

(Bi3O4Cl)8Cl2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of two hydrochloric acid molecules and one Bi3O4Cl framework. In the Bi3O4Cl framework, there are six inequivalent Bi+3.08+ sites. In the first Bi+3.08+ site, Bi+3.08+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.37–2.61 Å. In the second Bi+3.08+ site, Bi+3.08+ is bonded in a 6-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.36 Å. Both Bi–Cl bond lengths are 3.13 Å. In the third Bi+3.08+ site, Bi+3.08+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.72 Å. In the fourth Bi+3.08+ site, Bi+3.08+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.30 Å. Both Bi–Cl bond lengths are 3.32 Å. In the fifth Bi+3.08+ site, Bi+3.08+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.29 Å. Both Bi–Cl bond lengths are 3.34 Å. In the sixth Bi+3.08+ site, Bi+3.08+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.29 Å. Both Bi–Cl bond lengths are 3.18 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi+3.08+ and one Cl1- atom. The O–Cl bond length is 3.16 Å. In the fourth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the seventh O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the eighth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Bi+3.08+ and one O2- atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Bi+3.08+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Y2Cl12 by Materials Project

Ba3Y2Cl12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.00–3.40 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.03–3.38 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.00–3.31 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Y–Cl bond distances ranging from 2.58–2.78 Å. In the second Y3+ site, Y3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Y–Cl bond distances ranging from 2.60–2.74 Å. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the second Cl1- site, Cl1- is bonded in a linear geometry to one Ba2+ and one Y3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the eighth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the ninth Cl1- site, Cl1- is bonded in a water-like geometry to one Ba2+ and one Y3+ atom. In the tenth Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the eleventh Cl1- site, Cl1- is bonded in a water-like geometry to one Ba2+ and one Y3+ atom. In the twelfth Cl1- site, Cl1- is bonded to three Ba2+ and one Y3+ atom to form distorted edge-sharing ClBa3Y trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Y2Cl12 by Materials Project

Ba3Y2Cl12 crystallizes in the monoclinic P2_1/c 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 3.13–3.48 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 3.06–3.64 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.16–3.67 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 47–54°. There are a spread of Y–Cl bond distances ranging from 2.59–2.77 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 47–54°. There are a spread of Y–Cl bond distances ranging from 2.60–2.74 Å. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Ba2+ and two Y3+ atoms. In the second Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Ba2+ atoms. In the third Cl1- site, Cl1- is bonded in a trigonal planar geometry to three Ba2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Y3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Ba2+ and two Y3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the ninth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the tenth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the eleventh Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the twelfth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Ba2+ and one Y3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Y7Cl25 by Materials Project

Ba2Y7Cl25 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 28–48°. There are a spread of Ba–Cl bond distances ranging from 2.93–2.99 Å. There are four inequivalent Y3+ sites. In the first 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 10–29°. There are a spread of Y–Cl bond distances ranging from 2.62–2.69 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 0–15°. There are a spread of Y–Cl bond distances ranging from 2.65–2.69 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 3–10°. There are a spread of Y–Cl bond distances ranging from 2.62–2.67 Å. In the fourth 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 3–29°. There are a spread of Y–Cl bond distances ranging from 2.61–2.68 Å. There are thirteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a linear geometry to two Y3+ atoms. In the second Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Y3+ atoms. 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 150 degrees geometry to one Ba2+ and one Y3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the sixth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the seventh Cl1- site, Cl1- is bonded in a linear geometry to two Y3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a linear geometry to two Y3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a linear geometry to two Y3+ atoms. 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 bent 150 degrees geometry to two Y3+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaY4Cl14 by Materials Project

BaY4Cl14 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded to four Cl1- atoms to form BaCl4 tetrahedra that share corners with four YCl6 octahedra. The corner-sharing octahedra tilt angles range from 29–45°. There are a spread of Ba–Cl bond distances ranging from 2.91–2.98 Å. There are four 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 2–28°. 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 2–11°. There are a spread of Y–Cl bond distances ranging from 2.64–2.67 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 tetrahedra. The corner-sharing octahedra tilt angles range from 7–28°. There are a spread of Y–Cl bond distances ranging from 2.62–2.69 Å. In the fourth Y3+ site, Y3+ is bonded to six Cl1- atoms to form corner-sharing YCl6 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Y–Cl bond distances ranging from 2.64–2.69 Å. There are fourteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a linear geometry to two 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 bent 150 degrees geometry to two Y3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Y3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted 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 linear geometry to two Y3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a linear geometry to two Y3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Y3+ atoms. 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 bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the twelfth Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a linear geometry to two Y3+ atoms. In the fourteenth Cl1- site, Cl1- is bonded in a linear geometry to two Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7CuAs4ClO14 by Materials Project

Li7CuAs4O14Cl is Chalcostibite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Li–O bond distances ranging from 2.09–2.82 Å. The Li–Cl bond length is 2.61 Å. In the second Li1+ site, Li1+ is bonded to four O2- and one Cl1- atom to form distorted LiClO4 trigonal bipyramids that share a cornercorner with one LiClO5 octahedra, corners with four AsO4 tetrahedra, and an edgeedge with one CuO6 octahedra. The corner-sharing octahedral tilt angles are 89°. There are a spread of Li–O bond distances ranging from 1.97–2.23 Å. The Li–Cl bond length is 2.40 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Li–O bond distances ranging from 1.99–2.43 Å. The Li–Cl bond length is 2.60 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Li–O bond distances ranging from 1.96–2.06 Å. The Li–Cl bond length is 2.47 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.40 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- and one Cl1- atom to form distorted LiClO5 octahedra that share corners with four AsO4 tetrahedra, a cornercorner with one LiClO4 trigonal bipyramid, an edgeedge with one CuO6 octahedra, and an edgeedge with one AsO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.42 Å. The Li–Cl bond length is 2.43 Å. In the seventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.16–2.60 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six AsO4 tetrahedra, an edgeedge with one LiClO5 octahedra, and an edgeedge with one LiClO4 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.95–2.54 Å. There are four inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one LiClO5 octahedra, a cornercorner with one CuO6 octahedra, a cornercorner with one AsO4 tetrahedra, and corners with two equivalent LiClO4 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of As–O bond distances ranging from 1.69–1.78 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with two equivalent LiClO5 octahedra, a cornercorner with one AsO4 tetrahedra, and a cornercorner with one LiClO4 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of As–O bond distances ranging from 1.69–1.80 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one LiClO5 octahedra, corners with two equivalent CuO6 octahedra, and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–74°. There are a spread of As–O bond distances ranging from 1.71–1.83 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent CuO6 octahedra, a cornercorner with one AsO4 tetrahedra, a cornercorner with one LiClO4 trigonal bipyramid, and an edgeedge with one LiClO5 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of As–O bond distances ranging from 1.70–1.81 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu2+, and one As5+ atom. In the second O2- site, O2- is bonded to three Li1+ and one As5+ atom to form distorted OLi3As tetrahedra that share corners with five OLi3As tetrahedra, a cornercorner with one OLi2CuAs trigonal pyramid, an edgeedge with one OLi3As tetrahedra, and an edgeedge with one ClLi5 trigonal bipyramid. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu2+, and one As5+ atom. In the fourth O2- site, O2- is bonded to two Li1+, one Cu2+, and one As5+ atom to form distorted OLi2CuAs trigonal pyramids that share corners with six OLi3As tetrahedra, a cornercorner with one ClLi5 trigonal bipyramid, and corners with two equivalent OLi2CuAs trigonal pyramids. In the fifth O2- site, O2- is bonded to two Li1+, one Cu2+, and one As5+ atom to form distorted OLi2CuAs tetrahedra that share corners with six OLi3As tetrahedra, corners with two equivalent ClLi5 trigonal bipyramids, and corners with two OLi2CuAs trigonal pyramids. In the sixth O2- site, O2- is bonded to three Li1+ and one As5+ atom to form distorted OLi3As tetrahedra that share corners with four OLi3As tetrahedra, corners with two equivalent ClLi5 trigonal bipyramids, a cornercorner with one OLi2CuAs trigonal pyramid, and an edgeedge with one OLi3As tetrahedra. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and two As5+ atoms. In the eighth O2- site, O2- is bonded to three Li1+ and one As5+ atom to form distorted OLi3As tetrahedra that share corners with two OLi3As tetrahedra, corners with two equivalent ClLi5 trigonal bipyramids, a cornercorner with one OLi2CuAs trigonal pyramid, and edges with two OLi3As tetrahedra. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two As5+ atoms. In the eleventh O2- site, O2- is bonded to two Li1+, one Cu2+, and one As5+ atom to form distorted OLi2CuAs trigonal pyramids that share corners with five OLi3As tetrahedra, corners with two equivalent ClLi5 trigonal bipyramids, and corners with two equivalent OLi2CuAs trigonal pyramids. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cu2+, and one As5+ atom. In the thirteenth O2- site, O2- is bonded to three Li1+ and one As5+ atom to form OLi3As tetrahedra that share corners with six OLi3As tetrahedra, corners with three OLi2CuAs trigonal pyramids, and an edgeedge with one ClLi5 trigonal bipyramid. In the fourteenth O2- site, O2- is bonded to three Li1+ and one As5+ atom to form OLi3As tetrahedra that share corners with three OLi3As tetrahedra, corners with three OLi2CuAs trigonal pyramids, and an edgeedge with one ClLi5 trigonal bipyramid. Cl1- is bonded to five Li1+ atoms to form distorted ClLi5 trigonal bipyramids that share corners with six OLi3As tetrahedra, corners with three OLi2CuAs trigonal pyramids, and edges with three OLi3As tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2CrH8Cl5O4 by Materials Project

Li2CrH8O4Cl5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a trigonal non-coplanar geometry to three Cl1- atoms. There are a spread of Li–Cl bond distances ranging from 2.37–2.41 Å. Cr3+ is bonded in an octahedral geometry to four O2- and two equivalent Cl1- atoms. There are two shorter (2.01 Å) and two longer (2.05 Å) Cr–O bond lengths. Both Cr–Cl bond lengths are 2.36 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.08 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- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.12 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.01 Å. The H–Cl bond length is 1.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and two H1+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to one Li1+ and one Cr3+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one H1+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four H1+ atoms.

36 MATERIALS SCIENCE↗