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DOE OSTI2020

Materials Data on Te(HO2)2 by Materials Project

Te(HO2)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Te(HO2)2 sheet oriented in the (0, 0, 1) direction. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Te6+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Te–O bond distances ranging from 1.94–1.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Te6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeBrO3F5 by Materials Project

TeO3BrF5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four TeO3BrF5 clusters. Te6+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Te–O bond length is 1.92 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Br5+ atom. The O–Br bond length is 1.63 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Te6+ and one Br5+ atom. The O–Br bond length is 2.01 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Br5+ atom. The O–Br bond length is 1.63 Å. Br5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are five 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2NaO2 by Materials Project

K2NaO2 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one K2NaO2 cluster. K is bonded in a single-bond geometry to one O atom. The K–O bond length is 2.32 Å. Na is bonded in a linear geometry to two equivalent O atoms. Both Na–O bond lengths are 2.18 Å. O is bonded in a linear geometry to one K and one Na atom.

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Materials Data on Na2MgAs2 by Materials Project

Na2MgAs2 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Na2MgAs2 cluster. Na1+ is bonded in a single-bond geometry to one As2- atom. The Na–As bond length is 2.79 Å. Mg2+ is bonded in a linear geometry to two equivalent As2- atoms. Both Mg–As bond lengths are 2.50 Å. As2- is bonded in a linear geometry to one Na1+ and one Mg2+ atom.

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Materials Data on Na2MgSb2 by Materials Project

Na2MgSb2 is alpha Niobium phosphide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Na2MgSb2 cluster. Na1+ is bonded in a single-bond geometry to one Sb2- atom. The Na–Sb bond length is 2.98 Å. Mg2+ is bonded in a linear geometry to two equivalent Sb2- atoms. Both Mg–Sb bond lengths are 2.69 Å. Sb2- is bonded in a linear geometry to one Na1+ and one Mg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2ZnN2 by Materials Project

Mg4ZnN4Zn is Tetraauricupride structured and crystallizes in the cubic P-43m space group. The structure is zero-dimensional and consists of one Mg4ZnN4 cluster and one zinc molecule. In the Mg4ZnN4 cluster, Mg2+ is bonded in a single-bond geometry to one N3- atom. The Mg–N bond length is 1.98 Å. Zn2+ is bonded in a tetrahedral geometry to four equivalent N3- atoms. All Zn–N bond lengths are 1.92 Å. N3- is bonded in a linear geometry to one Mg2+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2ZnSb2 by Materials Project

Na2ZnSb2 is alpha Niobium phosphide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Na2ZnSb2 cluster. Na1+ is bonded in a single-bond geometry to one Sb2- atom. The Na–Sb bond length is 2.99 Å. Zn2+ is bonded in a linear geometry to two equivalent Sb2- atoms. Both Zn–Sb bond lengths are 2.51 Å. Sb2- is bonded in a linear geometry to one Na1+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2MnSi2 by Materials Project

Ca2MnSi2 is alpha Niobium phosphide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Ca2MnSi2 cluster. Ca2+ is bonded in a single-bond geometry to one Si4- atom. The Ca–Si bond length is 2.91 Å. Mn4+ is bonded in a linear geometry to two equivalent Si4- atoms. Both Mn–Si bond lengths are 2.30 Å. Si4- is bonded in a linear geometry to one Ca2+ and one Mn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2MnP2 by Materials Project

Na2MnP2 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Na2MnP2 cluster. Na1+ is bonded in a distorted single-bond geometry to one P2- atom. The Na–P bond length is 2.77 Å. Mn2+ is bonded in a linear geometry to two equivalent P2- atoms. Both Mn–P bond lengths are 2.19 Å. P2- is bonded in a linear geometry to one Na1+ and one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2NaO2 by Materials Project

Rb2NaO2 is alpha Niobium phosphide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Rb2NaO2 cluster. Rb is bonded in a single-bond geometry to one O atom. The Rb–O bond length is 2.35 Å. Na is bonded in a linear geometry to two equivalent O atoms. Both Na–O bond lengths are 2.18 Å. O is bonded in a linear geometry to one Rb and one Na atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2MnSb2 by Materials Project

Na2MnSb2 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Na2MnSb2 cluster. Na1+ is bonded in a single-bond geometry to one Sb2- atom. The Na–Sb bond length is 2.97 Å. Mn2+ is bonded in a linear geometry to two equivalent Sb2- atoms. Both Mn–Sb bond lengths are 2.51 Å. Sb2- is bonded in a linear geometry to one Na1+ and one Mn2+ atom.

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DOE OSTI2020

Materials Data on BS2N2OF7 by Materials Project

BF3NSF2NS(O)F2 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two boron trifluoride molecules and two NSF2NS(O)F2 clusters. In each NSF2NS(O)F2 cluster, there are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.42 Å. In the second N5+ site, N5+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.53 Å) and one longer (1.59 Å) N–S bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one N5+, one O2-, and two equivalent F1- atoms to form distorted corner-sharing SNOF2 tetrahedra. The S–O bond length is 1.41 Å. Both S–F bond lengths are 1.55 Å. In the second S2- site, S2- is bonded to two N5+ and two equivalent F1- atoms to form distorted corner-sharing SN2F2 tetrahedra. Both S–F bond lengths are 1.57 Å. O2- is bonded in a single-bond geometry to one S2- atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Br6O by Materials Project

Ba4OBr6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted single-bond geometry to one O2- and five Br1- atoms. The Ba–O bond length is 2.37 Å. There are a spread of Ba–Br bond distances ranging from 3.37–3.71 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted single-bond geometry to one O2- and six Br1- atoms. The Ba–O bond length is 2.41 Å. There are a spread of Ba–Br bond distances ranging from 3.30–3.60 Å. In the third Ba2+ site, Ba2+ is bonded to six Br1- atoms to form a mixture of distorted edge and corner-sharing BaBr6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Ba–Br bond distances ranging from 3.18–3.38 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to one O2- and six Br1- atoms. The Ba–O bond length is 2.41 Å. There are a spread of Ba–Br bond distances ranging from 3.29–3.58 Å. O2- is bonded in a trigonal planar geometry to three Ba2+ atoms. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to four Ba2+ atoms. In the second Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to four Ba2+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to four Ba2+ atoms. In the fourth Br1- site, Br1- is bonded in a 4-coordinate geometry to four Ba2+ atoms. In the fifth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ba2+ atoms. In the sixth Br1- site, Br1- is bonded to four Ba2+ atoms to form a mixture of distorted edge and corner-sharing BrBa4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg6Si5 by Materials Project

Mg6Si5 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Mg6Si5 sheet oriented in the (0, 0, 1) direction. there are twelve inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a single-bond geometry to one Si+2.40- atom. The Mg–Si bond length is 2.70 Å. In the second Mg2+ site, Mg2+ is bonded in a square co-planar geometry to four Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.73–2.88 Å. In the third Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to eight Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.20 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.14 Å. In the fifth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.90–3.13 Å. In the sixth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.85–3.10 Å. In the seventh Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.00 Å. In the eighth Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.82–2.98 Å. In the ninth Mg2+ site, Mg2+ is bonded in a single-bond geometry to one Si+2.40- atom. The Mg–Si bond length is 2.91 Å. In the tenth Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.01 Å. In the eleventh Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to five Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.19 Å. In the twelfth Mg2+ site, Mg2+ is bonded in a single-bond geometry to one Si+2.40- atom. The Mg–Si bond length is 2.69 Å. There are ten inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to seven Mg2+ and two Si+2.40- atoms. There are one shorter (2.36 Å) and one longer (2.42 Å) Si–Si bond lengths. In the second Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to seven Mg2+ and two Si+2.40- atoms. The Si–Si bond length is 2.44 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 1-coordinate geometry to six Mg2+ and three Si+2.40- atoms. There are two shorter (2.43 Å) and one longer (2.64 Å) Si–Si bond lengths. In the fourth Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to six Mg2+ and three Si+2.40- atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.64 Å. In the fifth Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to six Mg2+ and three Si+2.40- atoms. There are a spread of Si–Si bond distances ranging from 2.48–2.53 Å. In the sixth Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to six Mg2+ and three Si+2.40- atoms. There are one shorter (2.53 Å) and two longer (2.54 Å) Si–Si bond lengths. In the seventh Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to five Mg2+ and three Si+2.40- atoms. In the eighth Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to six Mg2+ and three Si+2.40- atoms. In the ninth Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to six Mg2+ and four Si+2.40- atoms. In the tenth Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to five Mg2+ and four Si+2.40- atoms.

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Materials Data on C3N by Materials Project

C3N is Potassium Silver Cyanide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional and consists of one ammonia molecule, eight methane molecules, one C4N cluster, and one C2N framework. In the C4N cluster, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.39 Å. N3- is bonded in a square co-planar geometry to four equivalent C1+ atoms. In the C2N framework, there are nine inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.24 Å) and one longer (1.81 Å) C–N bond length. In the second C1+ site, C1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.24 Å) and one longer (1.81 Å) C–N bond length. In the third C1+ site, C1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.56 Å) and one longer (2.15 Å) C–N bond length. In the fourth C1+ site, C1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.56 Å) and one longer (2.15 Å) C–N bond length. In the fifth C1+ site, C1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.56 Å) and one longer (2.15 Å) C–N bond length. In the sixth C1+ site, C1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.69 Å) and one longer (2.02 Å) C–N bond length. In the seventh C1+ site, C1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.69 Å) and one longer (2.02 Å) C–N bond length. In the eighth C1+ site, C1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.69 Å) and one longer (2.02 Å) C–N bond length. In the ninth C1+ site, C1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.69 Å) and one longer (2.02 Å) C–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a square co-planar geometry to four C1+ atoms. In the second N3- site, N3- is bonded in a square co-planar geometry to four C1+ atoms. In the third N3- site, N3- is bonded in a linear geometry to two C1+ atoms. In the fourth N3- site, N3- is bonded in an octahedral geometry to six C1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Sn4As3 by Materials Project

Sn4As3 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four 7440-31-5 molecules and two Sn2As3 clusters. In each Sn2As3 cluster, Sn+2.25+ is bonded in a single-bond geometry to one As3- atom. The Sn–As bond length is 2.64 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a linear geometry to two equivalent As3- atoms. Both As–As bond lengths are 2.30 Å. In the second As3- site, As3- is bonded in a linear geometry to one Sn+2.25+ and one As3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2H3F2 by Materials Project

Fe2HF2H2 is Tenorite-like structured and crystallizes in the tetragonal P4/n space group. The structure is zero-dimensional and consists of eight hydrogen molecules and four Fe2HF2 clusters. In each Fe2HF2 cluster, Fe+2.50+ is bonded in a single-bond geometry to one F1- atom. The Fe–F bond length is 2.02 Å. H1- is bonded in a linear geometry to two equivalent F1- atoms. Both H–F bond lengths are 1.14 Å. F1- is bonded in a linear geometry to one Fe+2.50+ and one H1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnAs2C6S12N12(OF2)6 by Materials Project

ZnC6S12(N2O)6(AsF6)2 crystallizes in the trigonal P-3 space group. The structure is zero-dimensional and consists of two AsF6 clusters and one ZnC6S12(N2O)6 cluster. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. All As–F bond lengths are 1.78 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the ZnC6S12(N2O)6 cluster, Zn2+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Zn–O bond lengths are 2.12 Å. C4+ is bonded in a distorted single-bond geometry to one N1+ and one O2- atom. The C–N bond length is 1.35 Å. The C–O bond length is 1.25 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a water-like geometry to two S2- atoms. There is one shorter (1.59 Å) and one longer (1.62 Å) N–S bond length. In the second N1+ site, N1+ is bonded in a distorted bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.59 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two N1+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one N1+ atom. O2- is bonded in a 2-coordinate geometry to one Zn2+ and one C4+ atom.

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