Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “NCl3”

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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on AlP3(NCl3)3 by Materials Project

AlP3(NCl3)3 is beta Np structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is zero-dimensional and consists of four AlP3(NCl3)3 clusters. In two of the AlP3(NCl3)3 clusters, Al3+ is bonded to one N3- and three Cl1- atoms to form AlNCl3 tetrahedra that share corners with two equivalent PN2Cl2 tetrahedra. The Al–N bond length is 2.02 Å. There are one shorter (2.13 Å) and two longer (2.14 Å) Al–Cl bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two equivalent N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. Both P–N bond lengths are 1.59 Å. There are one shorter (1.99 Å) and one longer (2.02 Å) P–Cl bond lengths. In the second P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form PN2Cl2 tetrahedra that share a cornercorner with one AlNCl3 tetrahedra and corners with two PN2Cl2 tetrahedra. There is one shorter (1.58 Å) and one longer (1.67 Å) P–N bond length. There is one shorter (1.98 Å) and one longer (2.01 Å) P–Cl bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to one Al3+ and two equivalent P5+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In two of the AlP3(NCl3)3 clusters, Al3+ is bonded to one N3- and three Cl1- atoms to form AlNCl3 tetrahedra that share corners with two equivalent PN2Cl2 tetrahedra. The Al–N bond length is 2.03 Å. There are two shorter (2.13 Å) and one longer (2.14 Å) Al–Cl bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two equivalent N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. Both P–N bond lengths are 1.59 Å. Both P–Cl bond lengths are 2.01 Å. In the second P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form PN2Cl2 tetrahedra that share a cornercorner with one AlNCl3 tetrahedra and corners with two PN2Cl2 tetrahedra. There is one shorter (1.58 Å) and one longer (1.67 Å) P–N bond length. There is one shorter (1.99 Å) and one longer (2.00 Å) P–Cl bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one Al3+ and two equivalent P5+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ 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 Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaSi2PH18C6(NCl3)2 by Materials Project

TaSi2C6PH18(NCl3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two TaSi2C6PH18(NCl3)2 clusters. Ta5+ is bonded in a 6-coordinate geometry to one N3- and five Cl1- atoms. The Ta–N bond length is 1.86 Å. There are a spread of Ta–Cl bond distances ranging from 2.34–2.80 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three C4- and one N3- atom to form SiC3N tetrahedra that share a cornercorner with one SiC3N tetrahedra and a cornercorner with one PN2Cl2 tetrahedra. There is two shorter (1.87 Å) and one longer (1.88 Å) Si–C bond length. The Si–N bond length is 1.86 Å. In the second Si4+ site, Si4+ is bonded to three C4- and one N3- atom to form SiC3N tetrahedra that share a cornercorner with one SiC3N tetrahedra and a cornercorner with one PN2Cl2 tetrahedra. There is one shorter (1.87 Å) and two longer (1.88 Å) Si–C bond length. The Si–N bond length is 1.86 Å. There are six inequivalent C4- sites. In the first C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the third C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fourth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form distorted corner-sharing CSiH3 tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fifth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form distorted corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the sixth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. P5+ is bonded to two N3- and two Cl1- atoms to form PN2Cl2 tetrahedra that share corners with two SiC3N tetrahedra. There is one shorter (1.58 Å) and one longer (1.62 Å) P–N bond length. Both P–Cl bond lengths are 2.03 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two Si4+ and one P5+ atom. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to one Ta5+ and one P5+ atom. There are eighteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the third Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Ta5+ atoms. 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 Ta5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InC6(NCl3)2 by Materials Project

InC6(NCl3)2 is Protactinium structured and crystallizes in the tetragonal I4_1/acd space group. The structure is zero-dimensional and consists of sixteen InC6(NCl3)2 clusters. In3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of In–Cl bond distances ranging from 2.43–3.10 Å. There are three inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.20 Å. In the second C+1.50+ site, C+1.50+ is bonded in a distorted linear geometry to one C+1.50+ and one Cl1- atom. The C–C bond length is 1.22 Å. The C–Cl bond length is 1.62 Å. In the third C+1.50+ site, C+1.50+ is bonded in a distorted linear geometry to one C+1.50+ and one N3- atom. The C–N bond length is 1.30 Å. N3- is bonded in a linear geometry to two C+1.50+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one In3+ and one C+1.50+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one In3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PtC4(NCl3)2 by Materials Project

PtC4(NCl3)2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two PtC4(NCl3)2 ribbons oriented in the (1, 0, 0) direction. Pt2- is bonded in an octahedral geometry to six Cl1- atoms. All Pt–Cl bond lengths are 2.35 Å. C+3.50+ is bonded in a distorted single-bond geometry to one N3- and two equivalent Cl1- atoms. The C–N bond length is 1.25 Å. Both C–Cl bond lengths are 2.61 Å. N3- is bonded in a linear geometry to two equivalent C+3.50+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Pt2- and two equivalent C+3.50+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Pt2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeH4C4(NCl3)2 by Materials Project

C4H4Te(NCl3)2 crystallizes in the orthorhombic Pnnm space group. The structure is zero-dimensional and consists of two C4H4Te(NCl3)2 clusters. there are two inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a distorted single-bond geometry to one C+2.50+ and one N3- atom. The C–C bond length is 1.23 Å. The C–N bond length is 1.31 Å. In the second C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one C+2.50+ and one Cl1- atom. The C–Cl bond length is 1.61 Å. N3- is bonded in a trigonal planar geometry to one C+2.50+ and two equivalent H1+ atoms. Both N–H bond lengths are 1.02 Å. H1+ is bonded in a single-bond geometry to one N3- atom. Te2- is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.52 Å) and two longer (3.14 Å) Te–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one C+2.50+ and one Te2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Te2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NCl3 by Materials Project

NCl3 is Ammonia-like structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of twelve nitrogen trichloride molecules. N3+ is bonded in a trigonal non-coplanar geometry to three Cl1- atoms. All N–Cl bond lengths are 1.78 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one N3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one N3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo2(NCl3)3 by Materials Project

Mo2(NCl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mo6+ is bonded to six Cl1- atoms to form MoCl6 octahedra that share corners with three equivalent NCl12 cuboctahedra, faces with seven NCl12 cuboctahedra, and a faceface with one MoCl6 octahedra. There are three shorter (2.29 Å) and three longer (2.47 Å) Mo–Cl bond lengths. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded to twelve Cl1- atoms to form NCl12 cuboctahedra that share corners with twelve NCl12 cuboctahedra, faces with six equivalent NCl12 cuboctahedra, and faces with six equivalent MoCl6 octahedra. There are a spread of N–Cl bond distances ranging from 3.46–3.63 Å. In the second N1- site, N1- is bonded to twelve Cl1- atoms to form distorted NCl12 cuboctahedra that share corners with nine NCl12 cuboctahedra, corners with three equivalent MoCl6 octahedra, faces with seven NCl12 cuboctahedra, and faces with four equivalent MoCl6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of N–Cl bond distances ranging from 3.45–3.75 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Mo6+ and four N1- atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Mo6+ and four N1- atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ and four N1- atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ and four N1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3(NCl3)2 by Materials Project

Hg3(NCl3)2 crystallizes in the orthorhombic Pmna space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to six Cl1- atoms to form a mixture of distorted edge and corner-sharing HgCl6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Hg–Cl bond distances ranging from 2.39–3.21 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two equivalent N and two equivalent Cl1- atoms. Both Hg–N bond lengths are 2.15 Å. Both Hg–Cl bond lengths are 3.19 Å. N is bonded in a single-bond geometry to one Hg2+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a see-saw-like geometry to four Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeH20C6(NCl3)2 by Materials Project

(C3H7NH3)2TeCl6 is Silicon tetrafluoride-derived structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of eight trimethylazanium molecules and four TeCl6 clusters. In each TeCl6 cluster, Te2- is bonded in an octahedral geometry to six equivalent Cl1- atoms. All Te–Cl bond lengths are 2.58 Å. Cl1- is bonded in a single-bond geometry to one Te2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnH8(NCl3)2 by Materials Project

(NH4)2SnCl6 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight ammonium molecules and four SnCl6 clusters. In each SnCl6 cluster, Sn4+ is bonded in an octahedral geometry to six equivalent Cl1- atoms. All Sn–Cl bond lengths are 2.47 Å. Cl1- is bonded in a single-bond geometry to one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H8Pt(NCl3)2 by Materials Project

(NH4)2PtCl6 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight ammonium molecules and four PtCl6 clusters. In each PtCl6 cluster, Pt4+ is bonded in an octahedral geometry to six equivalent Cl1- atoms. All Pt–Cl bond lengths are 2.35 Å. Cl1- is bonded in a single-bond geometry to one Pt4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2H30C9(NCl3)3 by Materials Project

((CH3)3NH)3Sb2Cl9 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of six trimethylazanium molecules and one Sb2Cl9 sheet oriented in the (1, 0, 0) direction. In the Sb2Cl9 sheet, there are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six Cl1- atoms to form distorted corner-sharing SbCl6 octahedra. The corner-sharing octahedra tilt angles range from 17–23°. There are a spread of Sb–Cl bond distances ranging from 2.43–3.28 Å. In the second Sb site, Sb is bonded to six Cl1- atoms to form distorted corner-sharing SbCl6 octahedra. The corner-sharing octahedra tilt angles range from 17–23°. There are a spread of Sb–Cl bond distances ranging from 2.44–3.43 Å. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Sb atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Sb atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb atom. In the ninth Cl1- site, Cl1- is bonded in a distorted linear geometry to two Sb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnH16C4(NCl3)2 by Materials Project

((CH3)2NH2)2SnCl6 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pnnm space group. The structure is zero-dimensional and consists of four dimethylazanium molecules and two SnCl6 clusters. In each SnCl6 cluster, Sn4+ is bonded in an octahedral geometry to six Cl1- atoms. All Sn–Cl bond lengths are 2.48 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnH20C6(NCl3)2 by Materials Project

(C3H7NH3)2SnCl6 is Silicon tetrafluoride-derived structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of eight trimethylazanium molecules and four SnCl6 clusters. In each SnCl6 cluster, Sn2+ is bonded in an octahedral geometry to six equivalent Cl1- atoms. All Sn–Cl bond lengths are 2.48 Å. Cl1- is bonded in a single-bond geometry to one Sn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReH8(NCl3)2 by Materials Project

ReCl6(NH4)2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight ammonium molecules and four hexachlororhenium molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H8Pd(NCl3)2 by Materials Project

(NH4)2PdCl6 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight ammonium molecules and four PdCl6 clusters. In each PdCl6 cluster, Pd4+ is bonded in an octahedral geometry to six equivalent Cl1- atoms. All Pd–Cl bond lengths are 2.35 Å. Cl1- is bonded in a single-bond geometry to one Pd4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H8Pd(NCl3)2 by Materials Project

(NH4)2PdCl6 is Fluorite structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonium molecules and two PdCl6 clusters. In each PdCl6 cluster, Pd4+ is bonded in an octahedral geometry to six Cl1- atoms. All Pd–Cl bond lengths are 2.36 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Pd4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Pd4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2S4(NCl3)3 by Materials Project

N3S4Te2Cl9 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two N3S4 clusters and one Te2Cl9 ribbon oriented in the (0, -1, 1) direction. In each N3S4 cluster, there are three inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a bent 150 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.56 Å. In the second N+2.33+ site, N+2.33+ is bonded in a bent 150 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.57 Å. In the third N+2.33+ site, N+2.33+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.57 Å) N–S bond length. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two N+2.33+ atoms. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N+2.33+ atoms. In the third S2- site, S2- is bonded in a single-bond geometry to one N+2.33+ atom. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one N+2.33+ atom. In the Te2Cl9 ribbon, there are two inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded to six Cl1- atoms to form a mixture of distorted corner and edge-sharing TeCl6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Te–Cl bond distances ranging from 2.36–3.16 Å. In the second Te5+ site, Te5+ is bonded to six Cl1- atoms to form a mixture of corner and edge-sharing TeCl6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Te–Cl bond distances ranging from 2.38–2.98 Å. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Te5+ atom. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Te5+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Te5+ atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Te5+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te5+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Te5+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent Te5+ atoms. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te5+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te5+ atom.

36 MATERIALS SCIENCE↗