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DOE OSTI2020

Materials Data on Mn2SbAs by Materials Project

Mn2SbAs is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mn2+ is bonded to three equivalent Sb1- and three equivalent As3- atoms to form a mixture of distorted corner, edge, and face-sharing MnSb3As3 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. All Mn–Sb bond lengths are 2.70 Å. All Mn–As bond lengths are 2.58 Å. Sb1- is bonded in a 6-coordinate geometry to six equivalent Mn2+ atoms. As3- is bonded in a 6-coordinate geometry to six equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te7IrBr7 by Materials Project

IrTe(TeBr)3Te3Br4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two iridium molecules, two tellurium molecules, two Te3Br4 clusters, and two TeBr clusters. In each Te3Br4 cluster, there are three inequivalent Te+0.57+ sites. In the first Te+0.57+ site, Te+0.57+ is bonded in a single-bond geometry to one Br1- atom. The Te–Br bond length is 3.34 Å. In the second Te+0.57+ site, Te+0.57+ is bonded in a single-bond geometry to one Br1- atom. The Te–Br bond length is 3.13 Å. In the third Te+0.57+ site, Te+0.57+ is bonded in a rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Te–Br bond distances ranging from 2.66–2.94 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to two Te+0.57+ atoms. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Te+0.57+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Te+0.57+ atom. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to two Te+0.57+ atoms. In each TeBr cluster, there are three inequivalent Te+0.57+ sites. In the first Te+0.57+ site, Te+0.57+ is bonded in a distorted single-bond geometry to one Br1- atom. The Te–Br bond length is 3.07 Å. In the second Te+0.57+ site, Te+0.57+ is bonded in a distorted single-bond geometry to one Br1- atom. The Te–Br bond length is 3.01 Å. In the third Te+0.57+ site, Te+0.57+ is bonded in a T-shaped geometry to three Br1- atoms. There are a spread of Te–Br bond distances ranging from 2.57–2.82 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two Te+0.57+ atoms. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Te+0.57+ atom. In the third Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Te+0.57+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag3SbTe6 by Materials Project

AgAg2SbTe4(Te)2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two silver molecules; four tellurium molecules; and one Ag2SbTe4 sheet oriented in the (0, 0, 1) direction. In the Ag2SbTe4 sheet, Ag1+ is bonded in a linear geometry to two equivalent Te1- atoms. Both Ag–Te bond lengths are 2.66 Å. Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent Te1- atoms. All Sb–Te bond lengths are 3.01 Å. Te1- is bonded in a 3-coordinate geometry to one Ag1+, one Sb3+, and one Te1- atom. The Te–Te bond length is 2.78 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfTe7SeCl6 by Materials Project

HfTe5SeCl6(Te)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight tellurium molecules and four HfTe5SeCl6 clusters. In each HfTe5SeCl6 cluster, Hf4+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Hf–Cl bond distances ranging from 2.43–2.49 Å. There are five inequivalent Te+0.57+ sites. In the first Te+0.57+ site, Te+0.57+ is bonded in a distorted single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.35 Å. In the second Te+0.57+ site, Te+0.57+ is bonded in a distorted single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.34 Å. In the third Te+0.57+ site, Te+0.57+ is bonded in a distorted single-bond geometry to one Se2- atom. The Te–Se bond length is 2.55 Å. In the fourth Te+0.57+ site, Te+0.57+ is bonded in a distorted linear geometry to one Se2- and one Cl1- atom. The Te–Se bond length is 2.59 Å. The Te–Cl bond length is 3.26 Å. In the fifth Te+0.57+ site, Te+0.57+ is bonded in a single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.25 Å. Se2- is bonded in a 2-coordinate geometry to two Te+0.57+ atoms. There are six 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+0.57+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ and one Te+0.57+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ and one Te+0.57+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hf4+ and one Te+0.57+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H8C2SBrNO by Materials Project

C2NH8SOBr is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is zero-dimensional and consists of eight (amino-hydroxy-methyl-$l^{4}-sulfanyl)methane molecules and eight hydrobromic acid molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te7RuI6 by Materials Project

Ru(Te)2Te5I6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ruthenium molecules, four tellurium molecules, and one Te5I6 cluster. In the Te5I6 cluster, there are five inequivalent Te+0.57+ sites. In the first Te+0.57+ site, Te+0.57+ is bonded in a distorted bent 120 degrees geometry to two I1- atoms. There are one shorter (3.43 Å) and one longer (3.68 Å) Te–I bond lengths. In the second Te+0.57+ site, Te+0.57+ is bonded in a bent 120 degrees geometry to two I1- atoms. There are one shorter (3.50 Å) and one longer (3.56 Å) Te–I bond lengths. In the third Te+0.57+ site, Te+0.57+ is bonded in a 1-coordinate geometry to one I1- atom. The Te–I bond length is 3.58 Å. In the fourth Te+0.57+ site, Te+0.57+ is bonded in a rectangular see-saw-like geometry to four I1- atoms. There are a spread of Te–I bond distances ranging from 2.97–3.17 Å. In the fifth Te+0.57+ site, Te+0.57+ is bonded in a rectangular see-saw-like geometry to four I1- atoms. There are a spread of Te–I bond distances ranging from 2.93–3.32 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted water-like geometry to two Te+0.57+ atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to two Te+0.57+ atoms. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two Te+0.57+ atoms. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to three Te+0.57+ atoms. In the fifth I1- site, I1- is bonded in a single-bond geometry to two Te+0.57+ atoms. In the sixth I1- site, I1- is bonded in a 1-coordinate geometry to two Te+0.57+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te15W2(Br6O)2 by Materials Project

(WOBr4)2(Te)9(Te2Br)2(TeBr)2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of nine tellurium molecules; one Te2Br ribbon oriented in the (1, 0, 0) direction; one TeBr ribbon oriented in the (1, 0, 0) direction; and one WOBr4 ribbon oriented in the (1, 0, 0) direction. In the Te2Br ribbon, there are four inequivalent Te+0.40+ sites. In the first Te+0.40+ site, Te+0.40+ is bonded in an L-shaped geometry to two Br1- atoms. Both Te–Br bond lengths are 3.10 Å. In the second Te+0.40+ site, Te+0.40+ is bonded in a distorted L-shaped geometry to two Br1- atoms. Both Te–Br bond lengths are 3.14 Å. In the third Te+0.40+ site, Te+0.40+ is bonded in an L-shaped geometry to two Br1- atoms. There are one shorter (3.20 Å) and one longer (3.21 Å) Te–Br bond lengths. In the fourth Te+0.40+ site, Te+0.40+ is bonded in a distorted L-shaped geometry to two Br1- atoms. There are one shorter (3.12 Å) and one longer (3.13 Å) Te–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted square co-planar geometry to four Te+0.40+ atoms. In the second Br1- site, Br1- is bonded in a distorted square co-planar geometry to four Te+0.40+ atoms. In the TeBr ribbon, there are two inequivalent Te+0.40+ sites. In the first Te+0.40+ site, Te+0.40+ is bonded in an L-shaped geometry to two Br1- atoms. There are one shorter (2.90 Å) and one longer (2.92 Å) Te–Br bond lengths. In the second Te+0.40+ site, Te+0.40+ is bonded in an L-shaped geometry to two Br1- atoms. Both Te–Br bond lengths are 2.95 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two Te+0.40+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two Te+0.40+ atoms. In the WOBr4 ribbon, there are two inequivalent W5+ sites. In the first W5+ site, W5+ is bonded to two O2- and four Br1- atoms to form distorted corner-sharing WBr4O2 octahedra. The corner-sharing octahedral tilt angles are 1°. There is one shorter (1.86 Å) and one longer (2.10 Å) W–O bond length. There are a spread of W–Br bond distances ranging from 2.56–2.58 Å. In the second W5+ site, W5+ is bonded to two O2- and four Br1- atoms to form distorted corner-sharing WBr4O2 octahedra. The corner-sharing octahedral tilt angles are 1°. There is one shorter (1.85 Å) and one longer (2.12 Å) W–O bond length. There are a spread of W–Br bond distances ranging from 2.54–2.59 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two W5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two W5+ atoms. There are eight inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one W5+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one W5+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to one W5+ atom. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to one W5+ atom. In the fifth Br1- site, Br1- is bonded in a distorted single-bond geometry to one W5+ atom. In the sixth Br1- site, Br1- is bonded in a distorted single-bond geometry to one W5+ atom. In the seventh Br1- site, Br1- is bonded in a distorted single-bond geometry to one W5+ atom. In the eighth Br1- site, Br1- is bonded in a distorted single-bond geometry to one W5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(CaSi3)2 by Materials Project

Sr(CaSi3)2 is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr is bonded to six Si atoms to form distorted SrSi6 octahedra that share edges with two equivalent SrSi6 octahedra and edges with four equivalent CaSi6 octahedra. All Sr–Si bond lengths are 3.13 Å. Ca is bonded to six Si atoms to form distorted CaSi6 octahedra that share edges with two equivalent SrSi6 octahedra and edges with four equivalent CaSi6 octahedra. There are a spread of Ca–Si bond distances ranging from 3.04–3.10 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 6-coordinate geometry to two equivalent Sr, one Ca, and three Si atoms. There are two shorter (2.41 Å) and one longer (2.42 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 6-coordinate geometry to three equivalent Ca and three Si atoms. The Si–Si bond length is 2.40 Å. In the third Si site, Si is bonded in a 6-coordinate geometry to one Sr, two equivalent Ca, and three Si atoms. Both Si–Si bond lengths are 2.44 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te by Materials Project

Te is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic P2_12_12 space group. The structure is one-dimensional and consists of two Te ribbons oriented in the (1, 0, 0) direction. Te is bonded in a T-shaped geometry to three equivalent Te atoms. There are one shorter (2.81 Å) and two longer (3.11 Å) Te–Te bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Te3 by Materials Project

(HoTe)2Te crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one tellurium molecule and two HoTe clusters. In each HoTe cluster, Ho3+ is bonded in a single-bond geometry to one Te2- atom. The Ho–Te bond length is 2.62 Å. Te2- is bonded in a single-bond geometry to one Ho3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Te3 by Materials Project

Y2Te3 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one tellurium molecule and two YTe clusters. In each YTe cluster, Y3+ is bonded in a single-bond geometry to one Te2- atom. The Y–Te bond length is 2.63 Å. Te2- is bonded in a single-bond geometry to one Y3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrS2O13 by Materials Project

ZrS2O13 is High Pressure (4-7GPa) Tellurium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one ZrS2O13 cluster. Zr is bonded to seven O atoms to form distorted ZrO7 pentagonal bipyramids that share corners with two equivalent SO4 tetrahedra and an edgeedge with one SO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.01–2.42 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share an edgeedge with one ZrO7 pentagonal bipyramid. There are a spread of S–O bond distances ranging from 1.45–1.55 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent ZrO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Zr and one S atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Zr and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one Zr atom. In the sixth O site, O is bonded in a distorted L-shaped geometry to one Zr and one S atom. In the seventh O site, O is bonded in a single-bond geometry to one S atom. In the eighth O site, O is bonded in a water-like geometry to one Zr and one S atom. In the ninth O site, O is bonded in a single-bond geometry to one S atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.33 Å) O–O bond length. In the eleventh O site, O is bonded in a single-bond geometry to one Zr atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Zr and one O atom. In the thirteenth O site, O is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaAu(I4N)2 by Materials Project

AuI4GaI4N2 is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight ammonia molecules, four AuI4 clusters, and four GaI4 clusters. In each AuI4 cluster, Au3+ is bonded in a square co-planar geometry to four I1- atoms. There are two shorter (2.66 Å) and two longer (2.67 Å) Au–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to one Au3+ atom. In the second I1- site, I1- is bonded in a distorted single-bond geometry to one Au3+ atom. In each GaI4 cluster, Ga3+ is bonded in a tetrahedral geometry to four I1- atoms. There are two shorter (2.58 Å) and two longer (2.60 Å) Ga–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Ga3+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Ga3+ atom. In the third I1- site, I1- is bonded in a single-bond geometry to one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Te3 by Materials Project

Dy2Te3 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one tellurium molecule and two DyTe clusters. In each DyTe cluster, Dy3+ is bonded in a single-bond geometry to one Te2- atom. The Dy–Te bond length is 2.63 Å. Te2- is bonded in a single-bond geometry to one Dy3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2Te3 by Materials Project

(TmTe)2Te crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one tellurium molecule and two thulium monotelluride molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si60Te13P32Se3 by Materials Project

(Si15P8)4(Te)13(Se)3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional and consists of three selenium molecules, thirteen tellurium molecules, and one Si15P8 framework. In the Si15P8 framework, there are fourteen inequivalent Si sites. In the first Si site, Si is bonded to four Si atoms to form SiSi4 tetrahedra that share corners with four SiSi2P2 tetrahedra and corners with eight PSi3P tetrahedra. All Si–Si bond lengths are 2.34 Å. In the second Si site, Si is bonded to four Si atoms to form SiSi4 tetrahedra that share corners with four SiSi2P2 tetrahedra and corners with eight PSi3P tetrahedra. All Si–Si bond lengths are 2.34 Å. In the third Si site, Si is bonded to four Si atoms to form SiSi4 tetrahedra that share corners with four SiSi2P2 tetrahedra and corners with eight PSi3P tetrahedra. All Si–Si bond lengths are 2.34 Å. In the fourth Si site, Si is bonded to two Si and two equivalent P atoms to form distorted SiSi2P2 tetrahedra that share corners with four PSi3P tetrahedra and corners with eight SiSi4 tetrahedra. Both Si–Si bond lengths are 2.34 Å. Both Si–P bond lengths are 2.32 Å. In the fifth Si site, Si is bonded to two Si and two equivalent P atoms to form distorted SiSi2P2 tetrahedra that share corners with four PSi3P tetrahedra and corners with eight SiSi4 tetrahedra. The Si–Si bond length is 2.34 Å. Both Si–P bond lengths are 2.32 Å. In the sixth Si site, Si is bonded to two Si and two equivalent P atoms to form distorted SiSi2P2 tetrahedra that share corners with four PSi3P tetrahedra and corners with eight SiSi4 tetrahedra. The Si–Si bond length is 2.34 Å. Both Si–P bond lengths are 2.32 Å. In the seventh Si site, Si is bonded to two Si and two equivalent P atoms to form distorted SiSi2P2 tetrahedra that share corners with four PSi3P tetrahedra and corners with eight SiSi4 tetrahedra. The Si–Si bond length is 2.34 Å. Both Si–P bond lengths are 2.32 Å. In the eighth Si site, Si is bonded to two Si and two P atoms to form distorted SiSi2P2 tetrahedra that share corners with four PSi3P tetrahedra and corners with eight SiSi4 tetrahedra. The Si–Si bond length is 2.34 Å. Both Si–P bond lengths are 2.32 Å. In the ninth Si site, Si is bonded to two Si and two equivalent P atoms to form distorted SiSi2P2 tetrahedra that share corners with four PSi3P tetrahedra and corners with eight SiSi4 tetrahedra. The Si–Si bond length is 2.34 Å. Both Si–P bond lengths are 2.33 Å. In the tenth Si site, Si is bonded to two Si and two equivalent P atoms to form distorted SiSi2P2 tetrahedra that share corners with four PSi3P tetrahedra and corners with eight SiSi4 tetrahedra. The Si–Si bond length is 2.34 Å. Both Si–P bond lengths are 2.32 Å. In the eleventh Si site, Si is bonded to two Si and two equivalent P atoms to form distorted SiSi2P2 tetrahedra that share corners with four PSi3P tetrahedra and corners with eight SiSi4 tetrahedra. The Si–Si bond length is 2.34 Å. Both Si–P bond lengths are 2.33 Å. In the twelfth Si site, Si is bonded to two Si and two equivalent P atoms to form distorted SiSi2P2 tetrahedra that share corners with four PSi3P tetrahedra and corners with eight SiSi4 tetrahedra. The Si–Si bond length is 2.34 Å. Both Si–P bond lengths are 2.32 Å. In the thirteenth Si site, Si is bonded to two Si and two equivalent P atoms to form distorted SiSi2P2 tetrahedra that share corners with four PSi3P tetrahedra and corners with eight SiSi4 tetrahedra. There are one shorter (2.33 Å) and one longer (2.34 Å) Si–Si bond lengths. Both Si–P bond lengths are 2.33 Å. In the fourteenth Si site, Si is bonded to two Si and two equivalent P atoms to form distorted SiSi2P2 tetrahedra that share corners with four PSi3P tetrahedra and corners with eight SiSi4 tetrahedra. Both Si–Si bond lengths are 2.34 Å. Both Si–P bond lengths are 2.32 Å. There are four inequivalent P sites. In the first P site, P is bonded to three Si and one P atom to form distorted PSi3P tetrahedra that share corners with three equivalent PSi3P tetrahedra and corners with nine SiSi4 tetrahedra. The P–P bond length is 2.29 Å. In the second P site, P is bonded to three Si and one P atom to form PSi3P tetrahedra that share corners with three equivalent PSi3P tetrahedra and corners with nine SiSi4 tetrahedra. The P–P bond length is 2.29 Å. In the third P site, P is bonded to three Si and one P atom to form PSi3P tetrahedra that share corners with three PSi3P tetrahedra and corners with nine SiSi4 tetrahedra. In the fourth P site, P is bonded to three Si and one P atom to form PSi3P tetrahedra that share corners with three PSi3P tetrahedra and corners with nine SiSi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrTe7SeCl6 by Materials Project

ZrTe3SeCl6(Te)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen tellurium molecules and four ZrTe3SeCl6 clusters. In each ZrTe3SeCl6 cluster, Zr4+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Zr–Cl bond distances ranging from 2.45–2.52 Å. There are three inequivalent Te+0.57+ sites. In the first Te+0.57+ site, Te+0.57+ is bonded in a single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.26 Å. In the second Te+0.57+ site, Te+0.57+ is bonded in a distorted single-bond geometry to one Se2- atom. The Te–Se bond length is 2.55 Å. In the third Te+0.57+ site, Te+0.57+ is bonded in a distorted linear geometry to one Se2- and one Cl1- atom. The Te–Se bond length is 2.59 Å. The Te–Cl bond length is 3.27 Å. Se2- is bonded in a 2-coordinate geometry to two Te+0.57+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ and one Te+0.57+ 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 single-bond geometry to one Zr4+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Zr4+ and one Te+0.57+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on HgBrCl by Materials Project

HgClBr 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 bromo(chloro)mercury molecules. Hg2+ is bonded in a 2-coordinate geometry to one Br1- and one Cl1- atom. The Hg–Br bond length is 2.46 Å. The Hg–Cl bond length is 2.35 Å. Br1- is bonded in a distorted single-bond geometry to one Hg2+ atom. Cl1- is bonded in a distorted single-bond geometry to one Hg2+ atom.

36 MATERIALS SCIENCE↗