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DOE OSTI2020

Materials Data on Na3NbO4 by Materials Project

Na3NbO4 is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NaO6 octahedra, edges with four NbO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 15–20°. There are a spread of Na–O bond distances ranging from 2.37–2.45 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent NbO6 octahedra, edges with two equivalent NbO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–20°. There are a spread of Na–O bond distances ranging from 2.30–2.69 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent NaO6 octahedra, edges with six NaO6 octahedra, and edges with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 17–20°. There are four shorter (2.38 Å) and two longer (2.48 Å) Na–O bond lengths. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with three equivalent NaO6 octahedra, corners with three equivalent NbO6 octahedra, edges with three NbO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–21°. There are a spread of Na–O bond distances ranging from 2.32–2.66 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with three NbO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 14–21°. There are a spread of Na–O bond distances ranging from 2.40–2.46 Å. In the sixth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent NaO6 octahedra, edges with two equivalent NbO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–15°. There are four shorter (2.33 Å) and two longer (2.83 Å) Na–O bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NaO6 octahedra, edges with two equivalent NbO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–17°. There are a spread of Nb–O bond distances ranging from 1.92–2.24 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with three NbO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–15°. There are a spread of Nb–O bond distances ranging from 1.91–2.25 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing ONa5Nb octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded to three Na1+ and three Nb5+ atoms to form distorted ONa3Nb3 octahedra that share a cornercorner with one ONa3Nb3 octahedra and edges with three ONa5Nb octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeAsF5 by Materials Project

(Te)3(AsF6)2AsF3 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of twenty-four tellurium molecules, eight trifluoroarsine molecules, and sixteen AsF6 clusters. In each AsF6 cluster, As1- is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.79 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As1- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As1- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As1- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As1- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As1- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si2H6O by Materials Project

Si2H6O is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four disiloxane molecules. there are two inequivalent Si sites. In the first Si site, Si is bonded to three H+0.33+ and one O2- atom to form corner-sharing SiH3O tetrahedra. All Si–H bond lengths are 1.49 Å. The Si–O bond length is 1.66 Å. In the second Si site, Si is bonded to three H+0.33+ and one O2- atom to form corner-sharing SiH3O tetrahedra. There is two shorter (1.49 Å) and one longer (1.50 Å) Si–H bond length. The Si–O bond length is 1.65 Å. There are six inequivalent H+0.33+ sites. In the first H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one Si atom. In the second H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one Si atom. In the third H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one Si atom. In the fourth H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one Si atom. In the fifth H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one Si atom. In the sixth H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one Si atom. O2- is bonded in a bent 150 degrees geometry to two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Br2O by Materials Project

OBr2 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four bromoether molecules. O is bonded in a bent 120 degrees geometry to two Br atoms. There is one shorter (1.87 Å) and one longer (1.98 Å) O–Br bond length. There are two inequivalent Br sites. In the first Br site, Br is bonded in a single-bond geometry to one O atom. In the second Br site, Br is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrTe2Br5 by Materials Project

ZrTeBr5Te crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of four tellurium molecules and two ZrTeBr5 ribbons oriented in the (0, 0, 1) direction. In each ZrTeBr5 ribbon, Zr3+ is bonded to six Br1- atoms to form edge-sharing ZrBr6 octahedra. There are a spread of Zr–Br bond distances ranging from 2.54–2.79 Å. Te1+ is bonded in a water-like geometry to two equivalent Br1- atoms. Both Te–Br bond lengths are 3.20 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Zr3+ atom. In the second Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Zr3+ and one Te1+ atom. In the third Br1- site, Br1- is bonded in a water-like geometry to two equivalent Zr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si3PH9 by Materials Project

(SiH3)3P is High Pressure (4-7GPa) Tellurium structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four phosphine, trisilyl- molecules. there are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to one P5+ and three H+0.78+ atoms to form corner-sharing SiPH3 tetrahedra. The Si–P bond length is 2.26 Å. All Si–H bond lengths are 1.49 Å. In the second Si4- site, Si4- is bonded to one P5+ and three H+0.78+ atoms to form corner-sharing SiPH3 tetrahedra. The Si–P bond length is 2.26 Å. All Si–H bond lengths are 1.49 Å. In the third Si4- site, Si4- is bonded to one P5+ and three H+0.78+ atoms to form corner-sharing SiPH3 tetrahedra. The Si–P bond length is 2.26 Å. There is two shorter (1.49 Å) and one longer (1.50 Å) Si–H bond length. P5+ is bonded in a distorted T-shaped geometry to three Si4- atoms. There are nine inequivalent H+0.78+ sites. In the first H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one Si4- atom. In the second H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one Si4- atom. In the third H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one Si4- atom. In the fourth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one Si4- atom. In the fifth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one Si4- atom. In the sixth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one Si4- atom. In the seventh H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one Si4- atom. In the eighth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one Si4- atom. In the ninth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one Si4- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P4SeO6 by Materials Project

P4SeO6 is High Pressure (4-7GPa) Tellurium-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four P4SeO6 clusters. there are four inequivalent P+3.50+ sites. In the first P+3.50+ site, P+3.50+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.65–1.69 Å. In the second P+3.50+ site, P+3.50+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.65–1.70 Å. In the third P+3.50+ site, P+3.50+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.67 Å) and one longer (1.70 Å) P–O bond length. In the fourth P+3.50+ site, P+3.50+ is bonded in a distorted tetrahedral geometry to one Se2- and three O2- atoms. The P–Se bond length is 2.06 Å. There is one shorter (1.62 Å) and two longer (1.63 Å) P–O bond length. Se2- is bonded in a single-bond geometry to one P+3.50+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P+3.50+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P+3.50+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P+3.50+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P+3.50+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P+3.50+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te7As2F12 by Materials Project

(Te)7(AsF6)2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of twenty-eight tellurium molecules and eight AsF6 clusters. In each AsF6 cluster, As1+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.77–1.79 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As1+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As1+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi(TeBr2)2 by Materials Project

BiTeBr4Te crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two tellurium molecules and one BiTeBr4 sheet oriented in the (0, 0, 1) direction. In the BiTeBr4 sheet, Bi2+ is bonded to six Br1- atoms to form edge-sharing BiBr6 octahedra. There are a spread of Bi–Br bond distances ranging from 2.71–3.14 Å. Te1+ is bonded in a distorted bent 120 degrees geometry to two Br1- atoms. There are one shorter (3.23 Å) and one longer (3.42 Å) Te–Br bond lengths. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to one Bi2+ and one Te1+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Bi2+ atom. In the third Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Bi2+ atoms. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Bi2+ and one Te1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta(TeCl3)2 by Materials Project

TaTeCl6Te crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two tellurium molecules and two TaTeCl6 ribbons oriented in the (-1, 1, 0) direction. In each TaTeCl6 ribbon, Ta4+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Ta–Cl bond distances ranging from 2.32–2.43 Å. Te1+ is bonded in a bent 120 degrees geometry to two Cl1- atoms. There are one shorter (3.24 Å) and one longer (3.27 Å) Te–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ta4+ and one Te1+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta4+ and one Te1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf(Te4Cl3)2 by Materials Project

Hf(Te2Cl3)2Hf(TeCl3)2(Te)10 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of ten tellurium molecules, one Hf(Te2Cl3)2 cluster, and one Hf(TeCl3)2 cluster. In the Hf(Te2Cl3)2 cluster, Hf4+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Hf–Cl bond distances ranging from 2.45–2.49 Å. There are two inequivalent Te+0.25+ sites. In the first Te+0.25+ site, Te+0.25+ is bonded in a 1-coordinate geometry to one Cl1- atom. The Te–Cl bond length is 3.31 Å. In the second Te+0.25+ site, Te+0.25+ is bonded in a distorted single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.32 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ and one Te+0.25+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ and one Te+0.25+ atom. In the Hf(TeCl3)2 cluster, Hf4+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Hf–Cl bond distances ranging from 2.44–2.49 Å. Te+0.25+ is bonded in a single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.25 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hf4+ and one Te+0.25+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on IF3 by Materials Project

IF3 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four IF3 clusters. I is bonded in a T-shaped geometry to three F atoms. There is one shorter (1.91 Å) and two longer (2.02 Å) I–F bond length. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one I atom. In the second F site, F is bonded in a single-bond geometry to one I atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2Te4Cl7 by Materials Project

Bi4TeCl14(Te)7 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of twenty-eight tellurium molecules and two Bi4TeCl14 sheets oriented in the (0, 0, 1) direction. In each Bi4TeCl14 sheet, there are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.55–3.11 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.55–3.41 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.57–3.23 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.52–3.16 Å. Te+0.25+ is bonded in a single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.31 Å. There are fourteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the second Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Bi3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Bi3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the eighth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Bi3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the tenth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Bi3+ and one Te+0.25+ atom. In the eleventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Bi3+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Bi3+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Be2Te7Cl6 by Materials Project

(BeTeCl3)2(Te)5 crystallizes in the orthorhombic Pnnm space group. The structure is one-dimensional and consists of ten tellurium molecules and two BeTeCl3 ribbons oriented in the (1, 0, 0) direction. In each BeTeCl3 ribbon, Be2+ is bonded to four Cl1- atoms to form edge-sharing BeCl4 tetrahedra. There are two shorter (2.00 Å) and two longer (2.07 Å) Be–Cl bond lengths. Te+0.29+ is bonded in a water-like geometry to two equivalent Cl1- atoms. Both Te–Cl bond lengths are 3.07 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Be2+ and one Te+0.29+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Be2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2Te7Cl8 by Materials Project

(BiTeCl4)2(Te)5 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of ten tellurium molecules and one BiTeCl4 ribbon oriented in the (1, 0, 0) direction. In the BiTeCl4 ribbon, there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.53–3.42 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.56–3.37 Å. There are two inequivalent Te+0.29+ sites. In the first Te+0.29+ site, Te+0.29+ is bonded in a single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.26 Å. In the second Te+0.29+ site, Te+0.29+ is bonded in a single-bond geometry to one Cl1- atom. The Te–Cl bond length is 2.89 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Bi3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to two Bi3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Bi3+ and one Te+0.29+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Bi3+ atoms. In the eighth Cl1- site, Cl1- is bonded in an L-shaped geometry to one Bi3+ and one Te+0.29+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on AsCl5 by Materials Project

AsCl5 is High Pressure (4-7GPa) Tellurium-like structured and crystallizes in the orthorhombic Pmmn space group. The structure is zero-dimensional and consists of two AsCl5 clusters. As5+ is bonded in a trigonal bipyramidal geometry to five Cl1- atoms. There are a spread of As–Cl bond distances ranging from 2.17–2.26 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one As5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one As5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H5NF2 by Materials Project

NH4HF2 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic Pmna space group. The structure is zero-dimensional and consists of four ammonium molecules and four hydrogen fluoride hydrogen fluoride molecules.

36 MATERIALS SCIENCE↗
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Materials Data on Zr(TeCl)6 by Materials Project

Zr(TeCl2)3(Te)3 crystallizes in the orthorhombic Pbcm space group. The structure is one-dimensional and consists of twelve tellurium molecules and two Zr(TeCl2)3 ribbons oriented in the (0, 0, 1) direction. In each Zr(TeCl2)3 ribbon, Zr4+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Zr–Cl bond distances ranging from 2.45–2.53 Å. There are two inequivalent Te+0.33+ sites. In the first Te+0.33+ site, Te+0.33+ is bonded in a water-like geometry to two equivalent Cl1- atoms. Both Te–Cl bond lengths are 3.13 Å. In the second Te+0.33+ site, Te+0.33+ is bonded in a single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.09 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Zr4+ and one Te+0.33+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Zr4+ and one Te+0.33+ atom.

36 MATERIALS SCIENCE↗