Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Cl”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,477 records · Page 82
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SbP3C(NCl5)3 by Materials Project

CP3(NCl3)3SbCl6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two CP3(NCl3)3 clusters and two SbCl6 clusters. In each CP3(NCl3)3 cluster, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.35 Å) and one longer (1.36 Å) C–N bond length. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to one N3- and three Cl1- atoms. The P–N bond length is 1.57 Å. There are a spread of P–Cl bond distances ranging from 1.98–2.00 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to one N3- and three Cl1- atoms. The P–N bond length is 1.58 Å. There is one shorter (1.97 Å) and two longer (1.99 Å) P–Cl bond length. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to one N3- and three Cl1- atoms. The P–N bond length is 1.58 Å. There is two shorter (1.98 Å) and one longer (2.00 Å) P–Cl bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to one C4+ and one P5+ atom. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to one C4+ and one P5+ atom. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to one C4+ and one P5+ atom. There are nine 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 the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In each SbCl6 cluster, Sb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.40–2.44 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CSe(ClF)3 by Materials Project

CSe(ClF)3 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight CSe(ClF)3 clusters. there are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is one shorter (1.33 Å) and two longer (1.34 Å) C–F bond length. In the second C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is one shorter (1.33 Å) and two longer (1.34 Å) C–F bond length. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.22–2.71 Å. In the second Se4+ site, Se4+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.25–2.64 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Se4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Se4+ atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Se4+ and two F1- atoms. Both Cl–F bond lengths are 3.10 Å. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Se4+ atom. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Se4+ and two F1- atoms. There are one shorter (3.09 Å) and one longer (3.10 Å) Cl–F bond lengths. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C2+ and one Cl1- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C2+ and one Cl1- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one C2+ and one Cl1- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one C2+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one C2+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one C2+ and one Cl1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Al2S3(Cl4O3)2 by Materials Project

Na2Al2S3(O3Cl4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to two O2- and four Cl1- atoms. There are one shorter (2.33 Å) and one longer (2.38 Å) Na–O bond lengths. There are a spread of Na–Cl bond distances ranging from 2.84–3.11 Å. In the second Na1+ site, Na1+ is bonded to three O2- and three Cl1- atoms to form distorted NaCl3O3 octahedra that share corners with three equivalent AlCl4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.39–2.42 Å. There are two shorter (2.92 Å) and one longer (3.01 Å) Na–Cl bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share corners with three equivalent NaCl3O3 octahedra. The corner-sharing octahedra tilt angles range from 63–73°. There are two shorter (2.16 Å) and two longer (2.17 Å) Al–Cl bond lengths. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are three shorter (2.16 Å) and one longer (2.17 Å) Al–Cl bond lengths. There are three inequivalent S4+ sites. In the first S4+ site, S4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. In the second S4+ site, S4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. In the third S4+ site, S4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and one S4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one S4+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Na1+ and one S4+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Na1+ and one S4+ atom. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Na1+ and one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to one Na1+ and one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one Al3+ atom. In the sixth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Na1+ and one Al3+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Na1+ and one Al3+ atom. In the eighth Cl1- site, Cl1- is bonded in a water-like geometry to one Na1+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbP3C(NCl5)3 by Materials Project

CP3N3Cl7SbCl4(Cl2)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four chlorine molecules, two CP3N3Cl7 clusters, and two SbCl4 clusters. In each CP3N3Cl7 cluster, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.35 Å) and one longer (1.37 Å) C–N bond length. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a water-like geometry to one N3- and one Cl1- atom. The P–N bond length is 1.59 Å. The P–Cl bond length is 2.01 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to one N3- and three Cl1- atoms. The P–N bond length is 1.58 Å. There are a spread of P–Cl bond distances ranging from 1.98–2.00 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to one N3- and three Cl1- atoms. The P–N bond length is 1.59 Å. There is two shorter (1.98 Å) and one longer (2.00 Å) P–Cl bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to one C4+ and one P5+ atom. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to one C4+ and one P5+ atom. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to one C4+ and one P5+ atom. There are seven 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 the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In each SbCl4 cluster, Sb5+ is bonded in a distorted trigonal pyramidal geometry to four Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.42–2.64 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoPNCl6O by Materials Project

MoPNOCl6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two MoPNOCl6 clusters. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to two N3-, one O2-, and three Cl1- atoms to form distorted MoN2Cl3O octahedra that share corners with two equivalent MoN2Cl3O octahedra and a cornercorner with one PCl3O tetrahedra. The corner-sharing octahedra tilt angles range from 1–14°. There is one shorter (1.70 Å) and one longer (2.12 Å) Mo–N bond length. The Mo–O bond length is 2.50 Å. There are a spread of Mo–Cl bond distances ranging from 2.32–2.35 Å. In the second Mo6+ site, Mo6+ is bonded to two N3-, one O2-, and three Cl1- atoms to form distorted MoN2Cl3O octahedra that share corners with two equivalent MoN2Cl3O octahedra and a cornercorner with one PCl3O tetrahedra. The corner-sharing octahedra tilt angles range from 1–14°. There is one shorter (1.70 Å) and one longer (2.14 Å) Mo–N bond length. The Mo–O bond length is 2.55 Å. There are two shorter (2.32 Å) and one longer (2.34 Å) Mo–Cl bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one O2- and three Cl1- atoms to form PCl3O tetrahedra that share a cornercorner with one MoN2Cl3O octahedra. The corner-sharing octahedral tilt angles are 38°. The P–O bond length is 1.48 Å. All P–Cl bond lengths are 2.00 Å. In the second P5+ site, P5+ is bonded to one O2- and three Cl1- atoms to form PCl3O tetrahedra that share a cornercorner with one MoN2Cl3O octahedra. The corner-sharing octahedral tilt angles are 26°. The P–O bond length is 1.48 Å. All P–Cl bond lengths are 2.00 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to two Mo6+ atoms. In the second N3- site, N3- is bonded in a distorted linear geometry to two Mo6+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one P5+ atom. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ 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 Mo6+ 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 Mo6+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbClF8 by Materials Project

NbClF8 crystallizes in the orthorhombic Pcca space group. The structure is one-dimensional and consists of two NbClF8 ribbons oriented in the (0, 1, 0) direction. Nb is bonded in an octahedral geometry to six F atoms. There are a spread of Nb–F bond distances ranging from 1.89–2.03 Å. Cl is bonded in a distorted square co-planar geometry to four F atoms. There is two shorter (1.63 Å) and two longer (2.20 Å) Cl–F bond length. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Cl atom. In the second F site, F is bonded in a single-bond geometry to one Nb atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Nb and one Cl atom. In the fourth F site, F is bonded in a single-bond geometry to one Nb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VSb2NCl14 by Materials Project

VSb2NCl14 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four VSb2NCl14 clusters. V5+ is bonded in a 6-coordinate geometry to one N3+ and five Cl1- atoms. The V–N bond length is 1.66 Å. There are a spread of V–Cl bond distances ranging from 2.19–2.65 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.34–2.72 Å. In the second Sb3+ site, Sb3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.34–2.61 Å. N3+ is bonded in a distorted linear geometry to one V5+ and one Cl1- atom. The N–Cl bond length is 1.58 Å. There are fourteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to one V5+ and one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to one V5+ and one Sb3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one N3+ atom. In the sixth Cl1- site, Cl1- is bonded in a water-like geometry to one V5+ and one Sb3+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one V5+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the eleventh Cl1- site, Cl1- is bonded in a distorted water-like geometry to one V5+ and one Sb3+ atom. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbMgCl3 by Materials Project

RbMgCl3 is (Cubic) Perovskite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with nine RbCl12 cuboctahedra, corners with three equivalent MgCl6 octahedra, faces with seven RbCl12 cuboctahedra, and faces with seven MgCl6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are nine shorter (3.59 Å) and three longer (3.69 Å) Rb–Cl bond lengths. In the second Rb1+ site, Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, and faces with eight MgCl6 octahedra. There are six shorter (3.59 Å) and six longer (3.64 Å) Rb–Cl bond lengths. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six Cl1- atoms to form MgCl6 octahedra that share corners with three equivalent RbCl12 cuboctahedra, corners with three equivalent MgCl6 octahedra, faces with seven RbCl12 cuboctahedra, and a faceface with one MgCl6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.51 Å) and three longer (2.54 Å) Mg–Cl bond lengths. In the second Mg2+ site, Mg2+ is bonded to six equivalent Cl1- atoms to form MgCl6 octahedra that share corners with six equivalent MgCl6 octahedra and faces with eight RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Mg–Cl bond lengths are 2.52 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to four Rb1+ and two Mg2+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4C5Cl2 by Materials Project

La4C5Cl2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to five C2- and three Cl1- atoms to form distorted LaC5Cl3 hexagonal bipyramids that share corners with three equivalent CLa5C octahedra, edges with two equivalent LaC5Cl3 hexagonal bipyramids, and faces with two equivalent LaC5Cl3 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 8–105°. There are a spread of La–C bond distances ranging from 2.47–2.76 Å. There are two shorter (3.02 Å) and one longer (3.14 Å) La–Cl bond lengths. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to six C2- and two equivalent Cl1- atoms. There are a spread of La–C bond distances ranging from 2.51–2.82 Å. Both La–Cl bond lengths are 3.00 Å. In the third La3+ site, La3+ is bonded in a 1-coordinate geometry to nine C2- and one Cl1- atom. There are a spread of La–C bond distances ranging from 2.53–2.88 Å. The La–Cl bond length is 3.50 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to five C2- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.55–2.75 Å. There are two shorter (3.03 Å) and one longer (3.16 Å) La–Cl bond lengths. There are five inequivalent C2- sites. In the first C2- site, C2- is bonded in a 2-coordinate geometry to five La3+ and one C2- atom. The C–C bond length is 1.32 Å. In the second C2- site, C2- is bonded to five La3+ and one C2- atom to form distorted CLa5C octahedra that share corners with three equivalent LaC5Cl3 hexagonal bipyramids, corners with two equivalent CLa5C octahedra, and edges with five CLa5C octahedra. The corner-sharing octahedral tilt angles are 22°. The C–C bond length is 1.32 Å. In the third C2- site, C2- is bonded to five La3+ and one C2- atom to form a mixture of distorted corner and edge-sharing CLa5C octahedra. The corner-sharing octahedral tilt angles are 22°. In the fourth C2- site, C2- is bonded in a 2-coordinate geometry to five La3+ and one C2- atom. In the fifth C2- site, C2- is bonded in a 6-coordinate geometry to five La3+ and one C2- atom. The C–C bond length is 1.34 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to four La3+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeS7Cl2 by Materials Project

TeS7Cl2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Te4+ is bonded in a see-saw-like geometry to two equivalent S+0.29- and two Cl1- atoms. Both Te–S bond lengths are 2.51 Å. There are one shorter (2.45 Å) and one longer (2.54 Å) Te–Cl bond lengths. There are four inequivalent S+0.29- sites. In the first S+0.29- site, S+0.29- is bonded in a 2-coordinate geometry to two S+0.29- and one Cl1- atom. There are one shorter (2.06 Å) and one longer (2.09 Å) S–S bond lengths. The S–Cl bond length is 3.87 Å. In the second S+0.29- site, S+0.29- is bonded in a 1-coordinate geometry to one Te4+, one S+0.29-, and one Cl1- atom. The S–S bond length is 2.01 Å. The S–Cl bond length is 3.23 Å. In the third S+0.29- site, S+0.29- is bonded in a distorted water-like geometry to two equivalent S+0.29- atoms. In the fourth S+0.29- site, S+0.29- is bonded in a 5-coordinate geometry to two S+0.29- and three Cl1- atoms. There are a spread of S–Cl bond distances ranging from 3.43–3.77 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Te4+ and six S+0.29- atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Te4+ and four equivalent S+0.29- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3YbCl6 by Materials Project

Li3YbCl6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four Cl1- atoms to form distorted LiCl4 tetrahedra that share corners with two equivalent YbCl7 pentagonal bipyramids, corners with three equivalent LiCl5 trigonal bipyramids, and an edgeedge with one YbCl7 pentagonal bipyramid. There are a spread of Li–Cl bond distances ranging from 2.33–2.41 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five Cl1- atoms. There are a spread of Li–Cl bond distances ranging from 2.35–3.02 Å. In the third Li1+ site, Li1+ is bonded to five Cl1- atoms to form distorted LiCl5 trigonal bipyramids that share corners with two equivalent YbCl7 pentagonal bipyramids, corners with three equivalent LiCl4 tetrahedra, and edges with two equivalent YbCl7 pentagonal bipyramids. There are a spread of Li–Cl bond distances ranging from 2.48–2.67 Å. Yb3+ is bonded to seven Cl1- atoms to form distorted YbCl7 pentagonal bipyramids that share corners with two equivalent YbCl7 pentagonal bipyramids, corners with two equivalent LiCl4 tetrahedra, corners with two equivalent LiCl5 trigonal bipyramids, an edgeedge with one LiCl4 tetrahedra, and edges with two equivalent LiCl5 trigonal bipyramids. There are a spread of Yb–Cl bond distances ranging from 2.71–2.99 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Yb3+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Li1+ and one Yb3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Yb3+ atom. In the fourth Cl1- site, Cl1- is bonded to three Li1+ and one Yb3+ atom to form distorted edge-sharing ClLi3Yb tetrahedra. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Li1+ and one Yb3+ atom. In the sixth Cl1- site, Cl1- is bonded to two Li1+ and two equivalent Yb3+ atoms to form distorted ClLi2Yb2 trigonal pyramids that share corners with two equivalent ClLi2Yb2 trigonal pyramids and edges with two equivalent ClLi3Yb tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3ClO by Materials Project

K3OCl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to two equivalent O2- and two equivalent Cl1- atoms. Both K–O bond lengths are 2.65 Å. Both K–Cl bond lengths are 3.38 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to two equivalent O2- and two equivalent Cl1- atoms. There are one shorter (2.63 Å) and one longer (2.66 Å) K–O bond lengths. Both K–Cl bond lengths are 3.40 Å. In the third K1+ site, K1+ is bonded in a distorted linear geometry to two equivalent O2- and two Cl1- atoms. Both K–O bond lengths are 2.64 Å. Both K–Cl bond lengths are 3.50 Å. In the fourth K1+ site, K1+ is bonded in a 2-coordinate geometry to two equivalent O2- and two equivalent Cl1- atoms. Both K–O bond lengths are 2.65 Å. Both K–Cl bond lengths are 3.42 Å. O2- is bonded to six K1+ atoms to form corner-sharing OK6 octahedra. The corner-sharing octahedra tilt angles range from 8–23°. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 8-coordinate geometry to six K1+ atoms. In the second Cl1- site, Cl1- is bonded in a 8-coordinate geometry to six K1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3PbCl5 by Materials Project

Tl3PbCl5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.13–3.72 Å. In the second Tl1+ site, Tl1+ is bonded to seven Cl1- atoms to form distorted TlCl7 pentagonal bipyramids that share corners with three equivalent TlCl7 pentagonal bipyramids, corners with four equivalent PbCl7 pentagonal bipyramids, an edgeedge with one PbCl7 pentagonal bipyramid, edges with four TlCl7 pentagonal bipyramids, a faceface with one TlCl7 pentagonal bipyramid, and a faceface with one PbCl7 pentagonal bipyramid. There are a spread of Tl–Cl bond distances ranging from 3.22–3.39 Å. In the third Tl1+ site, Tl1+ is bonded to seven Cl1- atoms to form distorted TlCl7 pentagonal bipyramids that share a cornercorner with one PbCl7 pentagonal bipyramid, corners with three equivalent TlCl7 pentagonal bipyramids, edges with four TlCl7 pentagonal bipyramids, a faceface with one TlCl7 pentagonal bipyramid, and faces with three equivalent PbCl7 pentagonal bipyramids. There are a spread of Tl–Cl bond distances ranging from 3.10–3.39 Å. Pb2+ is bonded to seven Cl1- atoms to form distorted PbCl7 pentagonal bipyramids that share corners with five TlCl7 pentagonal bipyramids, an edgeedge with one TlCl7 pentagonal bipyramid, edges with two equivalent PbCl7 pentagonal bipyramids, and faces with four TlCl7 pentagonal bipyramids. There are a spread of Pb–Cl bond distances ranging from 2.80–3.34 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five Tl1+ and one Pb2+ atom to form distorted ClTl5Pb octahedra that share corners with seven ClTl5Pb octahedra, corners with seven ClTl4Pb trigonal bipyramids, edges with four ClTl4Pb trigonal bipyramids, and faces with two equivalent ClTl4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 35–59°. In the second Cl1- site, Cl1- is bonded to four Tl1+ and one Pb2+ atom to form ClTl4Pb trigonal bipyramids that share corners with five ClTl5Pb octahedra, corners with two equivalent ClTl4Pb trigonal bipyramids, edges with three ClTl5Pb octahedra, edges with three equivalent ClTl4Pb trigonal bipyramids, and a faceface with one ClTl4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 36–80°. In the third Cl1- site, Cl1- is bonded to four Tl1+ and one Pb2+ atom to form distorted ClTl4Pb trigonal bipyramids that share corners with six ClTl5Pb octahedra, corners with two equivalent ClTl4Pb trigonal bipyramids, edges with three ClTl5Pb octahedra, edges with three equivalent ClTl4Pb trigonal bipyramids, and a faceface with one ClTl4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 21–43°. In the fourth Cl1- site, Cl1- is bonded to four Tl1+ and two equivalent Pb2+ atoms to form ClTl4Pb2 octahedra that share corners with seven ClTl5Pb octahedra, corners with four ClTl4Pb trigonal bipyramids, edges with two ClTl4Pb trigonal bipyramids, faces with two equivalent ClTl5Pb octahedra, and faces with two ClTl4Pb trigonal bipyramids. The corner-sharing octahedra tilt angles range from 35–59°. In the fifth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Tl1+ and two equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNbCl6 by Materials Project

KNbCl6 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one KNbCl6 sheet oriented in the (0, 1, 0) direction. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.25–3.76 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.26–3.81 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Nb–Cl bond distances ranging from 2.36–2.42 Å. In the second Nb5+ site, Nb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Nb–Cl bond distances ranging from 2.36–2.42 Å. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two K1+ and one Nb5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to one K1+ and one Nb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one K1+ and one Nb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one K1+ and one Nb5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one K1+ and one Nb5+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Nb5+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted water-like geometry to one K1+ and one Nb5+ atom. In the eighth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two K1+ and one Nb5+ atom. In the ninth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two K1+ and one Nb5+ atom. In the tenth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two K1+ and one Nb5+ atom. In the eleventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Nb5+ atom. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one K1+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Al3Si9ClO24 by Materials Project

Na4Al3Si9O24Cl crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.45–3.08 Å. The Na–Cl bond length is 2.95 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.48–2.98 Å. The Na–Cl bond length is 2.92 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.40–2.83 Å. The Na–Cl bond length is 2.89 Å. In the fourth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.40–3.04 Å. The Na–Cl bond length is 2.90 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.76 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.77 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.76 Å. There are nine inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.66 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Na1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Al3+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Si4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Si4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Na1+ and two Si4+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Al3+, and one Si4+ atom. Cl1- is bonded in a rectangular see-saw-like geometry to four Na1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReSeCl by Materials Project

ReSeCl crystallizes in the orthorhombic C222_1 space group. The structure is two-dimensional and consists of two ReSeCl sheets oriented in the (0, 1, 0) direction. there are four inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to two equivalent Se2- and three Cl1- atoms to form edge-sharing ReSe2Cl3 square pyramids. Both Re–Se bond lengths are 2.55 Å. There are one shorter (2.36 Å) and two longer (2.44 Å) Re–Cl bond lengths. In the second Re3+ site, Re3+ is bonded to three Se2- and two Cl1- atoms to form ReSe3Cl2 square pyramids that share a cornercorner with one ReSe3Cl2 square pyramid and edges with four ReSe4Cl square pyramids. There are one shorter (2.51 Å) and two longer (2.53 Å) Re–Se bond lengths. There are one shorter (2.50 Å) and one longer (2.51 Å) Re–Cl bond lengths. In the third Re3+ site, Re3+ is bonded to three Se2- and two Cl1- atoms to form ReSe3Cl2 square pyramids that share a cornercorner with one ReSe3Cl2 square pyramid and edges with four ReSe4Cl square pyramids. There are a spread of Re–Se bond distances ranging from 2.50–2.55 Å. There are one shorter (2.53 Å) and one longer (2.55 Å) Re–Cl bond lengths. In the fourth Re3+ site, Re3+ is bonded to four Se2- and one Cl1- atom to form edge-sharing ReSe4Cl square pyramids. All Re–Se bond lengths are 2.54 Å. The Re–Cl bond length is 2.40 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re3+ atoms. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to three Re3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re3+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Re3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Re3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Re3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca11AlSi3ClO18 by Materials Project

Ca11AlSi3O18Cl crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Ca–O bond distances ranging from 2.24–2.62 Å. The Ca–Cl bond length is 3.30 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Ca–O bond distances ranging from 2.24–2.62 Å. The Ca–Cl bond length is 3.29 Å. In the third Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.62 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Ca–O bond distances ranging from 2.33–2.58 Å. The Ca–Cl bond length is 3.28 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Ca–O bond distances ranging from 2.32–2.58 Å. The Ca–Cl bond length is 3.28 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO6 octahedra, a cornercorner with one AlO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ca–O bond distances ranging from 2.22–2.41 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Al–O bond distances ranging from 1.77–1.79 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 42°. All Si–O bond lengths are 1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 42–43°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the second O2- site, O2- is bonded to six Ca2+ atoms to form distorted OCa6 octahedra that share corners with two equivalent OCa6 octahedra and corners with two OCa3Al tetrahedra. The corner-sharing octahedral tilt angles are 1°. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded to three Ca2+ and one Al3+ atom to form distorted OCa3Al tetrahedra that share corners with two equivalent OCa6 octahedra and an edgeedge with one OCa3Al tetrahedra. The corner-sharing octahedral tilt angles are 60°. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded to three Ca2+ and one Al3+ atom to form distorted OCa3Al tetrahedra that share corners with two equivalent OCa6 octahedra and an edgeedge with one OCa3Al tetrahedra. The corner-sharing octahedral tilt angles are 62°. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Al3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. Cl1- is bonded in a body-centered cubic geometry to eight Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4Si4N7ClO3 by Materials Project

Ce4Si4N7O3Cl crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are four inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to three N3-, three O2-, and one Cl1- atom to form distorted CeN3ClO3 hexagonal pyramids that share corners with two equivalent CeN4ClO2 pentagonal bipyramids, corners with three SiN3O tetrahedra, an edgeedge with one CeN4ClO2 pentagonal bipyramid, and edges with three SiN3O tetrahedra. There are one shorter (2.59 Å) and two longer (2.60 Å) Ce–N bond lengths. There are a spread of Ce–O bond distances ranging from 2.32–2.57 Å. The Ce–Cl bond length is 2.98 Å. In the second Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to four N3-, two O2-, and one Cl1- atom. There are a spread of Ce–N bond distances ranging from 2.48–2.63 Å. There are one shorter (2.59 Å) and one longer (2.62 Å) Ce–O bond lengths. The Ce–Cl bond length is 3.25 Å. In the third Ce3+ site, Ce3+ is bonded to four N3-, two O2-, and one Cl1- atom to form distorted CeN4ClO2 pentagonal bipyramids that share corners with two equivalent CeN3ClO3 hexagonal pyramids, corners with three SiN3O tetrahedra, an edgeedge with one CeN3ClO3 hexagonal pyramid, and edges with three SiN3O tetrahedra. There are a spread of Ce–N bond distances ranging from 2.45–2.70 Å. There are one shorter (2.32 Å) and one longer (2.53 Å) Ce–O bond lengths. The Ce–Cl bond length is 2.99 Å. In the fourth Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to four N3-, two O2-, and one Cl1- atom. There are a spread of Ce–N bond distances ranging from 2.24–2.64 Å. There are one shorter (2.55 Å) and one longer (2.59 Å) Ce–O bond lengths. The Ce–Cl bond length is 3.05 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share a cornercorner with one CeN3ClO3 hexagonal pyramid, a cornercorner with one CeN4ClO2 pentagonal bipyramid, corners with three SiN4 tetrahedra, an edgeedge with one CeN3ClO3 hexagonal pyramid, and an edgeedge with one CeN4ClO2 pentagonal bipyramid. There is one shorter (1.70 Å) and two longer (1.71 Å) Si–N bond length. The Si–O bond length is 1.67 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one CeN4ClO2 pentagonal bipyramid, corners with three SiN3O tetrahedra, and an edgeedge with one CeN4ClO2 pentagonal bipyramid. There is three shorter (1.73 Å) and one longer (1.76 Å) Si–N bond length. In the third Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share a cornercorner with one CeN3ClO3 hexagonal pyramid, a cornercorner with one CeN4ClO2 pentagonal bipyramid, corners with three SiN3O tetrahedra, an edgeedge with one CeN3ClO3 hexagonal pyramid, and an edgeedge with one CeN4ClO2 pentagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.71–1.73 Å. The Si–O bond length is 1.69 Å. In the fourth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share a cornercorner with one CeN3ClO3 hexagonal pyramid, corners with three SiN3O tetrahedra, and an edgeedge with one CeN3ClO3 hexagonal pyramid. There is two shorter (1.71 Å) and one longer (1.74 Å) Si–N bond length. The Si–O bond length is 1.69 Å. There are seven inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two Ce3+ and two Si4+ atoms. In the second N3- site, N3- is bonded in a 4-coordinate geometry to three Ce3+ and one Si4+ atom. In the third N3- site, N3- is bonded in a 2-coordinate geometry to two Ce3+ and two Si4+ atoms. In the fourth N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to two Ce3+ and two Si4+ atoms. In the fifth N3- site, N3- is bonded in a 2-coordinate geometry to two Ce3+ and two Si4+ atoms. In the sixth N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to two Ce3+ and two Si4+ atoms. In the seventh N3- site, N3- is bonded in a 4-coordinate geometry to two Ce3+ and two Si4+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ce3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ce3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ce3+ and one Si4+ atom. Cl1- is bonded in a 4-coordinate geometry to four Ce3+ atoms.

36 MATERIALS SCIENCE↗