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DOE OSTI2020

Materials Data on TiSn6F16 by Materials Project

TiSn6F16 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ti4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Ti–F bond distances ranging from 1.89–1.91 Å. There are three inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.13–2.59 Å. In the second Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three F1- atoms. There are a spread of Sn–F bond distances ranging from 2.11–2.21 Å. In the third Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.19–2.38 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Ti4+ and one Sn2+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Sn2+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to two Sn2+ atoms. In the sixth F1- site, F1- is bonded in a bent 120 degrees geometry to two Sn2+ atoms. In the seventh F1- site, F1- is bonded in a bent 120 degrees geometry to two Sn2+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Sn2+ atoms.

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Materials Data on Cs2CuO2 by Materials Project

Cs2CuO2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Cs1+ is bonded in a linear geometry to two O2- atoms. Both Cs–O bond lengths are 2.64 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.40 Å) and two longer (2.42 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to two equivalent Cs1+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a square co-planar geometry to two equivalent Cs1+ and two equivalent Cu2+ atoms.

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Materials Data on CrPbO4 by Materials Project

PbCrO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.64–1.69 Å. Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.47–2.73 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and one Pb2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and one Pb2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and two equivalent Pb2+ atoms.

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Materials Data on BaNd2PtO5 by Materials Project

BaNd2PtO5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ba2+ is bonded in a q6 geometry to ten O2- atoms. There are two shorter (3.00 Å) and eight longer (3.05 Å) Ba–O bond lengths. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.61 Å. Pt2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Nd3+ atoms to form corner-sharing OBa2Nd4 octahedra. The corner-sharing octahedra tilt angles range from 0–34°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Nd3+, and one Pt2+ atom.

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Materials Data on CaAlB3O7 by Materials Project

CaAlB3O7 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. Ca2+ is bonded in a q6 geometry to ten O2- atoms. There are a spread of Ca–O bond distances ranging from 2.48–2.64 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six BO4 tetrahedra and edges with two equivalent BO4 tetrahedra. There is two shorter (1.84 Å) and four longer (1.97 Å) Al–O bond length. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one AlO6 octahedra, corners with three BO4 tetrahedra, and an edgeedge with one AlO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of B–O bond distances ranging from 1.40–1.56 Å. In the second B3+ site, B3+ is bonded to four equivalent O2- atoms to form BO4 tetrahedra that share corners with four equivalent AlO6 octahedra and corners with four equivalent BO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. All B–O bond lengths are 1.49 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ca2+, one Al3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and two B3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent B3+ atoms.

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Materials Data on MgUB2O7 by Materials Project

MgUB2O7 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.04–2.17 Å. U6+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.84–2.61 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.43 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one U6+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one U6+, and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one U6+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Mg2+ and one U6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one U6+, and one B3+ atom.

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Materials Data on LiBi(PdO2)2 by Materials Project

LiBiPd2O4 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Li1+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Li–O bond lengths are 1.97 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.05 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.27 Å. O2- is bonded to one Li1+, two equivalent Pd2+, and one Bi3+ atom to form a mixture of distorted edge and corner-sharing OLiBiPd2 tetrahedra.

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Materials Data on Ba4NaAuO8 by Materials Project

NaBa4AuO8 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na is bonded in an octahedral geometry to six O atoms. There are four shorter (2.14 Å) and two longer (2.56 Å) Na–O bond lengths. Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.26 Å. Au is bonded in a square co-planar geometry to four equivalent O atoms. All Au–O bond lengths are 1.99 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to four equivalent Ba and one O atom. The O–O bond length is 1.54 Å. In the second O site, O is bonded in a 6-coordinate geometry to one Na, four equivalent Ba, and one O atom. In the third O site, O is bonded to one Na, four equivalent Ba, and one Au atom to form a mixture of distorted face, edge, and corner-sharing OBa4NaAu octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on Tl4CrI6 by Materials Project

CrTl4I6 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Cr2+ is bonded in an octahedral geometry to six I1- atoms. There are two shorter (2.74 Å) and four longer (3.02 Å) Cr–I bond lengths. Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.47–4.14 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 7-coordinate geometry to one Cr2+ and six equivalent Tl1+ atoms. In the second I1- site, I1- is bonded to one Cr2+ and four equivalent Tl1+ atoms to form distorted corner-sharing ITl4Cr square pyramids.

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Materials Data on Tl4CdI6 by Materials Project

Tl4CdI6 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Cd2+ is bonded in an octahedral geometry to six I1- atoms. There are two shorter (2.89 Å) and four longer (3.16 Å) Cd–I bond lengths. Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.51–4.09 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 7-coordinate geometry to one Cd2+ and six equivalent Tl1+ atoms. In the second I1- site, I1- is bonded to one Cd2+ and four equivalent Tl1+ atoms to form distorted corner-sharing ITl4Cd square pyramids.

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Materials Data on NaLi2N by Materials Project

NaLi2N crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Na1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Na–N bond lengths are 2.38 Å. Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.11 Å. N3- is bonded to two equivalent Na1+ and six equivalent Li1+ atoms to form a mixture of edge and corner-sharing NNa2Li6 hexagonal bipyramids.

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Materials Data on Te4WCl6 by Materials Project

WTe4Cl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. W6+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of W–Cl bond distances ranging from 2.30–2.38 Å. There are four inequivalent Te sites. In the first Te site, Te is bonded in a 5-coordinate geometry to three Te and two equivalent Cl1- atoms. There are a spread of Te–Te bond distances ranging from 2.74–3.11 Å. There are one shorter (3.55 Å) and one longer (3.80 Å) Te–Cl bond lengths. In the second Te site, Te is bonded in a 3-coordinate geometry to two Te and one Cl1- atom. The Te–Te bond length is 2.73 Å. The Te–Cl bond length is 3.42 Å. In the third Te site, Te is bonded in a 4-coordinate geometry to two Te and two Cl1- atoms. The Te–Te bond length is 2.84 Å. There are one shorter (3.46 Å) and one longer (3.57 Å) Te–Cl bond lengths. In the fourth Te site, Te is bonded in a 1-coordinate geometry to two Te and two Cl1- atoms. There are one shorter (3.24 Å) and one longer (3.65 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 W6+ and one Te atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one W6+ and two equivalent Te atoms. In the third Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one W6+ and one Te atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one W6+ and two Te atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one W6+ and one Te atom.

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Materials Data on VBi(PbO3)2 by Materials Project

Pb2BiVO6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.69–1.78 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.36 Å) and two longer (2.50 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.91 Å. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.86 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one V5+ and one Pb2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Pb2+ atom. In the third O2- site, O2- is bonded to two Pb2+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi2Pb2 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+, two Pb2+, and one Bi3+ atom.

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Materials Data on BePbF4 by Materials Project

BePbF4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Be2+ is bonded in a tetrahedral geometry to four F1- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) Be–F bond length. Pb2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.35–2.96 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Be2+ and two equivalent Pb2+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Be2+ and one Pb2+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Be2+ and three equivalent Pb2+ atoms.

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Materials Data on TaHg2F6 by Materials Project

TaHg2F6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ta3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Ta–F bond distances ranging from 1.92–1.94 Å. There are two inequivalent Hg+1.50+ sites. In the first Hg+1.50+ site, Hg+1.50+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are two shorter (2.92 Å) and two longer (2.99 Å) Hg–F bond lengths. In the second Hg+1.50+ site, Hg+1.50+ is bonded in a 6-coordinate geometry to four F1- atoms. There are two shorter (2.88 Å) and two longer (2.97 Å) Hg–F bond lengths. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Ta3+ and two Hg+1.50+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Ta3+ and two equivalent Hg+1.50+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Ta3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Ta3+ and two equivalent Hg+1.50+ atoms. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Ta3+ and two equivalent Hg+1.50+ atoms. The F–Ta bond length is 1.92 Å.

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Materials Data on NbHg2F6 by Materials Project

NbHg2F6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Nb2+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.93 Å) and four longer (1.94 Å) Nb–F bond length. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are two shorter (2.87 Å) and two longer (2.94 Å) Hg–F bond lengths. In the second Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are two shorter (2.84 Å) and two longer (2.92 Å) Hg–F bond lengths. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Nb2+ and two Hg2+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Nb2+ and two equivalent Hg2+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Nb2+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Nb2+ and two equivalent Hg2+ atoms. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Nb2+ and two equivalent Hg2+ atoms. The F–Nb bond length is 1.94 Å. Both F–Hg bond lengths are 2.87 Å.

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Materials Data on BeH8SeO8 by Materials Project

BeH8SeO8 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Be2+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.61 Å) and three longer (1.63 Å) Be–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.63 Å) H–O bond length. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.67 Å) and two longer (1.68 Å) Se–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two H1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two H1+ and one Se6+ atom.

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Materials Data on Cr2Hg2H2O9 by Materials Project

Cr2Hg2H2O9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.62–1.74 Å. Hg2+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Hg–O bond distances ranging from 2.10–2.80 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cr6+ and two equivalent Hg2+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr6+ and one Hg2+ atom. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent Hg2+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cr6+ and two equivalent Hg2+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ and one Hg2+ atom.

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