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DOE OSTI2020

Materials Data on Te4Mo(OF4)5 by Materials Project

MoTe4(OF4)5 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two MoTe4(OF4)5 clusters. Mo6+ is bonded to five O2- atoms to form distorted MoO5 square pyramids that share corners with four TeOF5 octahedra. The corner-sharing octahedra tilt angles range from 25–44°. There are a spread of Mo–O bond distances ranging from 1.68–1.98 Å. There are four inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one MoO5 square pyramid. The Te–O bond length is 1.92 Å. There is four shorter (1.87 Å) and one longer (1.88 Å) Te–F bond length. In the second Te6+ site, Te6+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one MoO5 square pyramid. The Te–O bond length is 1.90 Å. All Te–F bond lengths are 1.87 Å. In the third Te6+ site, Te6+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one MoO5 square pyramid. The Te–O bond length is 1.91 Å. There is four shorter (1.87 Å) and one longer (1.88 Å) Te–F bond length. In the fourth Te6+ site, Te6+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one MoO5 square pyramid. The Te–O bond length is 1.88 Å. There is four shorter (1.87 Å) and one longer (1.92 Å) Te–F bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Te6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Te6+ atom. There are twenty inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the seventeenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the nineteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the twentieth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on BiH16C4N2Cl5 by Materials Project

((CH3)2NH2)2BiCl5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight dimethylazanium molecules and two BiCl5 clusters. In each BiCl5 cluster, Bi3+ is bonded to six Cl1- atoms to form edge-sharing BiCl6 octahedra. There are a spread of Bi–Cl bond distances ranging from 2.62–2.90 Å. There are five 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 single-bond geometry to one Bi3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the fifth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Sn2H22S6N4O3 by Materials Project

(SnS3)2(NH4)4(H2O)3 crystallizes in the tetragonal P4_12_12 space group. The structure is zero-dimensional and consists of sixteen ammonium molecules, twelve water molecules, and four SnS3 clusters. In each SnS3 cluster, Sn4+ is bonded to four S2- atoms to form edge-sharing SnS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.38–2.48 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in an L-shaped geometry to two equivalent Sn4+ atoms. In the third S2- site, S2- is bonded in a single-bond geometry to one Sn4+ atom. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one Sn4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Mn(BO4)4 by Materials Project

Mn(BO4)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Mn(BO4)4 clusters. Mn is bonded to four O atoms to form MnO4 tetrahedra that share a cornercorner with one BO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.59–1.92 Å. There are four inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.57 Å. In the fourth B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one MnO4 tetrahedra and a cornercorner with one BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one B atom. In the second O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fourth O site, O is bonded in a single-bond geometry to one B atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Mn and one B atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eighth O site, O is bonded in a distorted single-bond geometry to one B and one O atom. The O–O bond length is 1.43 Å. In the ninth O site, O is bonded in a water-like geometry to two B and one O atom. The O–O bond length is 2.04 Å. In the tenth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the eleventh O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.27 Å. In the twelfth O site, O is bonded in a single-bond geometry to one Mn atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one Mn and one O atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Mn atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the sixteenth O site, O is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiCuNO4F7 by Materials Project

(TiCu(O2F3)2)2N2F2 crystallizes in the tetragonal P4/n space group. The structure is zero-dimensional and consists of two ammonia molecules, two hydrofluoric acid molecules, and two TiCu(O2F3)2 clusters. In each TiCu(O2F3)2 cluster, Ti is bonded to six F atoms to form TiF6 octahedra that share a cornercorner with one CuO4F square pyramid. There are a spread of Ti–F bond distances ranging from 1.85–1.91 Å. Cu is bonded to four equivalent O and one F atom to form distorted CuO4F square pyramids that share a cornercorner with one TiF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 1.81 Å. The Cu–F bond length is 2.31 Å. O is bonded in a single-bond geometry to one Cu atom. There are three inequivalent F sites. In the first F site, F is bonded in a linear geometry to one Ti and one Cu atom. In the second F site, F is bonded in a single-bond geometry to one Ti atom. In the third F site, F is bonded in a single-bond geometry to one Ti atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2H18C3(IN)9 by Materials Project

(CN3H6)3Sb2I9 crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of twelve guanidinium molecules and four Sb2I9 clusters. In each Sb2I9 cluster, Sb3+ is bonded to six I1- atoms to form face-sharing SbI6 octahedra. There are a spread of Sb–I bond distances ranging from 2.90–3.28 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Sb3+ atom. In the second I1- site, I1- is bonded in an L-shaped geometry to two equivalent Sb3+ atoms. In the third I1- site, I1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth I1- site, I1- is bonded in an L-shaped geometry to two equivalent Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr2N2O7 by Materials Project

Cr2N2O7 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four Cr2N2O7 clusters. Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.61–2.01 Å. N1+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.19 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr6+ and one N1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cr6+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on MnAs2H16(S2N)4 by Materials Project

Mn(AsS4)2(NH4)4 crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of sixteen ammonium molecules and two Mn(AsS4)2 clusters. In each Mn(AsS4)2 cluster, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share an edgeedge with one MnS6 octahedra and edges with three AsS4 tetrahedra. There are a spread of Mn–S bond distances ranging from 2.54–2.82 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four S2- atoms to form AsS4 tetrahedra that share edges with two equivalent MnS6 octahedra. There are three shorter (2.19 Å) and one longer (2.21 Å) As–S bond lengths. In the second As5+ site, As5+ is bonded to four S2- atoms to form AsS4 tetrahedra that share an edgeedge with one MnS6 octahedra. There are three shorter (2.19 Å) and one longer (2.20 Å) As–S bond lengths. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Mn2+ and one As5+ atom. In the second S2- site, S2- is bonded in a single-bond geometry to one As5+ atom. In the third S2- site, S2- is bonded in a single-bond geometry to one As5+ atom. In the fourth S2- site, S2- is bonded in a single-bond geometry to one As5+ atom. In the fifth S2- site, S2- is bonded in an L-shaped geometry to one Mn2+ and one As5+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Mn2+ and one As5+ atom. In the seventh S2- site, S2- is bonded in an L-shaped geometry to one Mn2+ and one As5+ atom. In the eighth S2- site, S2- is bonded in an L-shaped geometry to one Mn2+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr(ClO4)4 by Materials Project

Zr(O4Cl)4 is alpha oxygen structured and crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four Zr(O4Cl)4 clusters. Zr is bonded to eight O atoms to form distorted ZrO8 hexagonal bipyramids that share edges with four ClO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.21–2.26 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the second O site, O is bonded in a water-like geometry to one Zr and one Cl atom. The O–Cl bond length is 1.53 Å. In the third O site, O is bonded in a water-like geometry to one Zr and one Cl atom. The O–Cl bond length is 1.53 Å. In the fourth O site, O is bonded in a water-like geometry to one Zr and one Cl atom. The O–Cl bond length is 1.54 Å. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the sixth O site, O is bonded in a water-like geometry to one Zr and one Cl atom. The O–Cl bond length is 1.54 Å. In the seventh O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the eighth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the ninth O site, O is bonded in a water-like geometry to one Zr and one Cl atom. The O–Cl bond length is 1.53 Å. In the tenth O site, O is bonded in a water-like geometry to one Zr and one Cl atom. The O–Cl bond length is 1.54 Å. In the eleventh O site, O is bonded in a water-like geometry to one Zr and one Cl atom. The O–Cl bond length is 1.54 Å. In the twelfth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the thirteenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the fourteenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the fifteenth O site, O is bonded in a water-like geometry to one Zr and one Cl atom. The O–Cl bond length is 1.53 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share an edgeedge with one ZrO8 hexagonal bipyramid. In the second Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share an edgeedge with one ZrO8 hexagonal bipyramid. In the third Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share an edgeedge with one ZrO8 hexagonal bipyramid. In the fourth Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share an edgeedge with one ZrO8 hexagonal bipyramid.

36 MATERIALS SCIENCE↗
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Materials Data on SnH16Se3N7 by Materials Project

SnSe3(NH2)5(NH3)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of ten ammonia molecules, four ammonia molecules, and one SnSe3 cluster. In the SnSe3 cluster, Sn3+ is bonded to four Se2- atoms to form edge-sharing SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.51–2.63 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to one Sn3+ atom. In the second Se2- site, Se2- is bonded in an L-shaped geometry to two equivalent Sn3+ atoms. In the third Se2- site, Se2- is bonded in a single-bond geometry to one Sn3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PtS2NO9 by Materials Project

(PtS2O9)2N2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ammonia molecules and one PtS2O9 cluster. In the PtS2O9 cluster, Pt5+ is bonded to five O2- atoms to form PtO5 square pyramids that share corners with four SO4 tetrahedra. There are a spread of Pt–O bond distances ranging from 1.98–2.02 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent PtO5 square pyramids. There are a spread of S–O bond distances ranging from 1.44–1.58 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent PtO5 square pyramids. There are a spread of S–O bond distances ranging from 1.44–1.58 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Pt5+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Pt5+ and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Pt5+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Pt5+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Pt5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on TaBr5 by Materials Project

TaBr5 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of six TaBr5 clusters. Ta5+ is bonded to six Br1- atoms to form edge-sharing TaBr6 octahedra. There are a spread of Ta–Br bond distances ranging from 2.44–2.73 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a water-like geometry to two equivalent Ta5+ atoms. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Ta5+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Ta5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgP2(HO)18 by Materials Project

MgP2(H2O3)4(H2O)4H2O2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four water molecules, two water molecules, and one MgP2(H2O3)4 cluster. In the MgP2(H2O3)4 cluster, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are four shorter (2.08 Å) and two longer (2.15 Å) Mg–O bond lengths. P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one P atom. In the second O site, O is bonded in a single-bond geometry to one P atom. In the third O site, O is bonded in a 2-coordinate geometry to one Mg and two H atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Mg and two H atoms. In the fifth O site, O is bonded in a single-bond geometry to one P atom. In the sixth O site, O is bonded in a single-bond geometry to one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiP6(N2O11)2 by Materials Project

NiP6(N2O11)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two NiP6(N2O11)2 clusters. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.94–2.04 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of P–O bond distances ranging from 1.46–1.70 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.45–1.72 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.45–1.73 Å. There are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.29 Å. In the second N3+ site, N3+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.29 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ni2+ and one O2- atom. The O–O bond length is 1.29 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one N3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one N3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ni2+ and one O2- atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoSO8 by Materials Project

CoSO8 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two CoSO8 clusters. Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.71–1.99 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There is two shorter (1.46 Å) and two longer (1.54 Å) S–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Co and one S atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Co and one S atom. In the third O site, O is bonded in a single-bond geometry to one Co atom. In the fourth O site, O is bonded in a single-bond geometry to one Co atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a single-bond geometry to one Co atom. In the seventh O site, O is bonded in a single-bond geometry to one Co atom. In the eighth O site, O is bonded in a single-bond geometry to one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Be2NCl5 by Materials Project

(Be2Cl5)2N2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of sixteen ammonia molecules and eight Be2Cl5 clusters. In each Be2Cl5 cluster, Be2+ is bonded to four Cl1- atoms to form corner-sharing BeCl4 tetrahedra. There are one shorter (1.99 Å) and three longer (2.04 Å) Be–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Be2+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Be2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu6MoC20S4N5Cl9 by Materials Project

MoCu6S4Cl9(C)5(C3N)5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of twenty 1-azatricyclo[1.1.0.0^{2,4}]butane molecules; twenty methane molecules; and four MoCu6S4Cl9 clusters. In each MoCu6S4Cl9 cluster, Mo2+ is bonded to four S2- atoms to form MoS4 tetrahedra that share an edgeedge with one CuS2Cl2 trigonal pyramid. There are three shorter (2.26 Å) and one longer (2.28 Å) Mo–S bond lengths. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted rectangular see-saw-like geometry to two S2- and two Cl1- atoms. There are one shorter (2.41 Å) and one longer (2.43 Å) Cu–S bond lengths. There are one shorter (2.11 Å) and one longer (2.21 Å) Cu–Cl bond lengths. In the second Cu1+ site, Cu1+ is bonded to two equivalent S2- and two Cl1- atoms to form distorted CuS2Cl2 trigonal pyramids that share an edgeedge with one MoS4 tetrahedra. Both Cu–S bond lengths are 2.41 Å. There are one shorter (2.11 Å) and one longer (2.22 Å) Cu–Cl bond lengths. In the third Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to two S2- and three Cl1- atoms. There are one shorter (2.29 Å) and one longer (2.30 Å) Cu–S bond lengths. There are a spread of Cu–Cl bond distances ranging from 2.09–3.08 Å. In the fourth Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to two S2- and three Cl1- atoms. There are one shorter (2.29 Å) and one longer (2.30 Å) Cu–S bond lengths. There are one shorter (2.09 Å) and two longer (3.09 Å) Cu–Cl bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to one Mo2+ and three Cu1+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Mo2+ and three Cu1+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Mo2+ and three Cu1+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu1+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu1+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu1+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu1+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cu1+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgTe5H36C12N3(OF5)5 by Materials Project

(N(CH3)4)3HgTe5(OF5)5 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of twelve tetramethylammonium molecules and four HgTe5(OF5)5 clusters. In each HgTe5(OF5)5 cluster, Hg is bonded to five O atoms to form HgO5 trigonal bipyramids that share corners with five TeOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are a spread of Hg–O bond distances ranging from 2.26–2.38 Å. There are five inequivalent Te sites. In the first Te site, Te is bonded to one O and five F atoms to form TeOF5 octahedra that share a cornercorner with one HgO5 trigonal bipyramid. The Te–O bond length is 1.83 Å. There is one shorter (1.90 Å) and four longer (1.91 Å) Te–F bond length. In the second Te site, Te is bonded to one O and five F atoms to form TeOF5 octahedra that share a cornercorner with one HgO5 trigonal bipyramid. The Te–O bond length is 1.83 Å. There are a spread of Te–F bond distances ranging from 1.89–1.92 Å. In the third Te site, Te is bonded to one O and five F atoms to form TeOF5 octahedra that share a cornercorner with one HgO5 trigonal bipyramid. The Te–O bond length is 1.82 Å. There are a spread of Te–F bond distances ranging from 1.90–1.92 Å. In the fourth Te site, Te is bonded to one O and five F atoms to form TeOF5 octahedra that share a cornercorner with one HgO5 trigonal bipyramid. The Te–O bond length is 1.83 Å. There are a spread of Te–F bond distances ranging from 1.89–1.91 Å. In the fifth Te site, Te is bonded to one O and five F atoms to form TeOF5 octahedra that share a cornercorner with one HgO5 trigonal bipyramid. The Te–O bond length is 1.82 Å. There are a spread of Te–F bond distances ranging from 1.90–1.92 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Hg and one Te atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Hg and one Te atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Hg and one Te atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Hg and one Te atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Hg and one Te atom. There are twenty-five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Te atom. In the second F site, F is bonded in a single-bond geometry to one Te atom. In the third F site, F is bonded in a single-bond geometry to one Te atom. In the fourth F site, F is bonded in a single-bond geometry to one Te atom. In the fifth F site, F is bonded in a single-bond geometry to one Te atom. In the sixth F site, F is bonded in a single-bond geometry to one Te atom. In the seventh F site, F is bonded in a single-bond geometry to one Te atom. In the eighth F site, F is bonded in a single-bond geometry to one Te atom. In the ninth F site, F is bonded in a single-bond geometry to one Te atom. In the tenth F site, F is bonded in a single-bond geometry to one Te atom. In the eleventh F site, F is bonded in a single-bond geometry to one Te atom. In the twelfth F site, F is bonded in a single-bond geometry to one Te atom. In the thirteenth F site, F is bonded in a single-bond geometry to one Te atom. In the fourteenth F site, F is bonded in a single-bond geometry to one Te atom. In the fifteenth F site, F is bonded in a single-bond geometry to one Te atom. In the sixteenth F site, F is bonded in a single-bond geometry to one Te atom. In the seventeenth F site, F is bonded in a single-bond geometry to one Te atom. In the eighteenth F site, F is bonded in a single-bond geometry to one Te atom. In the nineteenth F site, F is bonded in a single-bond geometry to one Te atom. In the twentieth F site, F is bonded in a single-bond geometry to one Te atom. In the twenty-first F site, F is bonded in a single-bond geometry to one Te atom. In the twenty-second F site, F is bonded in a single-bond geometry to one Te atom. In the twenty-third F site, F is bonded in a single-bond geometry to one Te atom. In the twenty-fourth F site, F is bonded in a single-bond geometry to one Te atom. In the twenty-fifth F site, F is bonded in a single-bond geometry to one Te atom.

36 MATERIALS SCIENCE↗