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DOE OSTI2020

Materials Data on MoBr2 by Materials Project

MoBr2 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two MoBr2 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five Br1- atoms to form a mixture of edge and corner-sharing MoBr5 square pyramids. There are a spread of Mo–Br bond distances ranging from 2.62–2.70 Å. In the second Mo2+ site, Mo2+ is bonded to five Br1- atoms to form edge-sharing MoBr5 square pyramids. There are one shorter (2.58 Å) and four longer (2.63 Å) Mo–Br bond lengths. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 11-coordinate geometry to three Mo2+ atoms. In the second Br1- site, Br1- is bonded in a 12-coordinate geometry to three Mo2+ atoms. In the third Br1- site, Br1- is bonded in a distorted bent 150 degrees geometry to two equivalent Mo2+ atoms. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Mo2+ atom.

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Materials Data on KC60 by Materials Project

KC60 crystallizes in the orthorhombic Pnnm space group. The structure is two-dimensional and consists of two KC60 sheets oriented in the (0, 0, 1) direction. K1+ is bonded in a 4-coordinate geometry to four equivalent C+0.02- atoms. All K–C bond lengths are 3.50 Å. There are sixteen inequivalent C+0.02- sites. In the first C+0.02- site, C+0.02- is bonded in a trigonal planar geometry to three C+0.02- atoms. There are a spread of C–C bond distances ranging from 1.40–1.45 Å. In the second C+0.02- site, C+0.02- is bonded to four C+0.02- atoms to form edge-sharing CC4 tetrahedra. There is two shorter (1.52 Å) and two longer (1.60 Å) C–C bond length. In the third C+0.02- site, C+0.02- is bonded in a trigonal planar geometry to three C+0.02- atoms. There is one shorter (1.40 Å) and two longer (1.45 Å) C–C bond length. In the fourth C+0.02- site, C+0.02- is bonded in a trigonal planar geometry to three C+0.02- atoms. Both C–C bond lengths are 1.45 Å. In the fifth C+0.02- site, C+0.02- is bonded in a trigonal planar geometry to three C+0.02- atoms. There are a spread of C–C bond distances ranging from 1.41–1.45 Å. In the sixth C+0.02- site, C+0.02- is bonded in a trigonal planar geometry to three C+0.02- atoms. Both C–C bond lengths are 1.45 Å. In the seventh C+0.02- site, C+0.02- is bonded in a trigonal planar geometry to three C+0.02- atoms. There is one shorter (1.39 Å) and one longer (1.43 Å) C–C bond length. In the eighth C+0.02- site, C+0.02- is bonded in a trigonal planar geometry to three C+0.02- atoms. There is one shorter (1.41 Å) and one longer (1.44 Å) C–C bond length. In the ninth C+0.02- site, C+0.02- is bonded in a trigonal planar geometry to three C+0.02- atoms. There is one shorter (1.41 Å) and two longer (1.45 Å) C–C bond length. In the tenth C+0.02- site, C+0.02- is bonded in a trigonal planar geometry to three C+0.02- atoms. The C–C bond length is 1.47 Å. In the eleventh C+0.02- site, C+0.02- is bonded in a trigonal planar geometry to three C+0.02- atoms. In the twelfth C+0.02- site, C+0.02- is bonded in a trigonal planar geometry to three C+0.02- atoms. The C–C bond length is 1.45 Å. In the thirteenth C+0.02- site, C+0.02- is bonded in a trigonal planar geometry to one K1+ and three C+0.02- atoms. The C–C bond length is 1.39 Å. In the fourteenth C+0.02- site, C+0.02- is bonded in a trigonal planar geometry to three C+0.02- atoms. In the fifteenth C+0.02- site, C+0.02- is bonded in a trigonal planar geometry to three C+0.02- atoms. In the sixteenth C+0.02- site, C+0.02- is bonded in a trigonal planar geometry to three C+0.02- atoms. The C–C bond length is 1.40 Å.

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Materials Data on Bi2SeO5 by Materials Project

Bi2SeO5 crystallizes in the orthorhombic Aem2 space group. The structure is two-dimensional and consists of one Bi2SeO5 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.90 Å. In the second Bi3+ site, Bi3+ is bonded in a distorted square pyramidal geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.42 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.99 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.76 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Bi3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Bi3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra.

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Materials Data on Y2B3C2 by Materials Project

Y2B3C2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two Y2B3C2 sheets oriented in the (0, 1, 0) direction. Y is bonded in a 4-coordinate geometry to four equivalent C atoms. All Y–C bond lengths are 2.53 Å. There are two inequivalent B sites. In the first B site, B is bonded in a single-bond geometry to one C atom. The B–C bond length is 1.54 Å. In the second B site, B is bonded in a linear geometry to two equivalent C atoms. Both B–C bond lengths are 1.44 Å. C is bonded in a distorted linear geometry to four equivalent Y and two B atoms.

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Materials Data on TlTeF5 by Materials Project

TlTeF5 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two TlTeF5 sheets oriented in the (0, 0, 1) direction. Tl1+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Tl–F bond distances ranging from 2.90–3.39 Å. Te4+ is bonded in a square pyramidal geometry to five F1- atoms. There are a spread of Te–F bond distances ranging from 1.93–2.03 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Tl1+ and one Te4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to three equivalent Tl1+ and one Te4+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Tl1+ and one Te4+ atom.

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Materials Data on LiNb6Cl19 by Materials Project

LiNb6Cl19 crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of one LiNb6Cl19 sheet oriented in the (0, 1, 0) direction. Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share edges with four equivalent NbCl6 octahedra. There are four shorter (2.53 Å) and two longer (2.65 Å) Li–Cl bond lengths. There are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to six Cl1- atoms to form NbCl6 octahedra that share an edgeedge with one LiCl6 octahedra and edges with three NbCl6 octahedra. There are a spread of Nb–Cl bond distances ranging from 2.41–2.62 Å. In the second Nb3+ site, Nb3+ is bonded to six Cl1- atoms to form a mixture of edge and face-sharing NbCl6 octahedra. There are a spread of Nb–Cl bond distances ranging from 2.41–2.57 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb3+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Nb3+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Nb3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to one Li1+ and one Nb3+ atom. In the fifth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Nb3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Nb3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Nb3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb3+ atoms.

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Materials Data on AuSO4 by Materials Project

AuSO4 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two AuSO4 sheets oriented in the (0, 0, 1) direction. Au2+ is bonded in a T-shaped geometry to three O2- atoms. There are two shorter (2.04 Å) and one longer (2.17 Å) Au–O bond lengths. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.43–1.54 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Au2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Au2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Au2+ and one S6+ atom.

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Materials Data on NaCN by Materials Project

NaCN crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one NaCN sheet oriented in the (0, 1, 0) direction. Na1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent N3- atoms. There are two shorter (2.51 Å) and two longer (2.83 Å) Na–N bond lengths. C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. N3- is bonded in a 1-coordinate geometry to four equivalent Na1+ and one C2+ atom.

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Materials Data on PrTe2Se by Materials Project

PrSeTe2 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two PrSeTe2 sheets oriented in the (0, 1, 0) direction. Pr4+ is bonded in a 5-coordinate geometry to four Te1- and five equivalent Se2- atoms. All Pr–Te bond lengths are 3.44 Å. There are one shorter (3.04 Å) and four longer (3.13 Å) Pr–Se bond lengths. There are two inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 6-coordinate geometry to two equivalent Pr4+ and four equivalent Te1- atoms. All Te–Te bond lengths are 3.05 Å. In the second Te1- site, Te1- is bonded in a 6-coordinate geometry to two equivalent Pr4+ and four equivalent Te1- atoms. Se2- is bonded to five equivalent Pr4+ atoms to form a mixture of distorted corner and edge-sharing SePr5 trigonal bipyramids.

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Materials Data on Bi2CO5 by Materials Project

Bi2O2CO3 crystallizes in the orthorhombic Imm2 space group. The structure is two-dimensional and consists of two Bi2O2CO3 sheets oriented in the (0, 0, 1) direction. C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.29 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are two shorter (2.32 Å) and six longer (2.54 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.23 Å) and two longer (2.48 Å) Bi–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one C4+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra.

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Materials Data on KAsO2 by Materials Project

KAsO2 crystallizes in the orthorhombic Pbcm space group. The structure is two-dimensional and consists of one KAsO2 sheet oriented in the (0, 1, 0) direction. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.31 Å. As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.88 Å) As–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to four equivalent K1+ and two equivalent As3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent K1+ and one As3+ atom.

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Materials Data on RbAsO2 by Materials Project

RbAsO2 crystallizes in the orthorhombic Pbcm space group. The structure is two-dimensional and consists of one RbAsO2 sheet oriented in the (0, 1, 0) direction. Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.40 Å. As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.89 Å) As–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to four equivalent Rb1+ and two equivalent As3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Rb1+ and one As3+ atom.

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Materials Data on Hf2Au by Materials Project

Hf2Au crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Hf2Au sheets oriented in the (0, 0, 1) direction. Hf is bonded in a 12-coordinate geometry to four equivalent Au atoms. All Hf–Au bond lengths are 2.99 Å. Au is bonded in a body-centered cubic geometry to eight equivalent Hf atoms.

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Materials Data on Mn2Au by Materials Project

Mn2Au crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Mn2Au sheets oriented in the (0, 0, 1) direction. Mn is bonded in a 12-coordinate geometry to four equivalent Au atoms. All Mn–Au bond lengths are 2.82 Å. Au is bonded to eight equivalent Mn atoms to form a mixture of distorted edge and face-sharing AuMn8 cuboctahedra.

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Materials Data on Ca3Zn by Materials Project

Ca3Zn crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Ca3Zn sheets oriented in the (0, 1, 0) direction. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted L-shaped geometry to two equivalent Zn atoms. Both Ca–Zn bond lengths are 3.13 Å. In the second Ca site, Ca is bonded in a 3-coordinate geometry to three equivalent Zn atoms. There are two shorter (3.16 Å) and one longer (3.44 Å) Ca–Zn bond lengths. Zn is bonded in a 8-coordinate geometry to eight Ca atoms.

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Materials Data on Hf2Cu by Materials Project

CuHf2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two CuHf2 sheets oriented in the (0, 0, 1) direction. Hf is bonded in a 12-coordinate geometry to four equivalent Cu atoms. All Hf–Cu bond lengths are 2.85 Å. Cu is bonded in a body-centered cubic geometry to eight equivalent Hf atoms.

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Materials Data on LaIO by Materials Project

LaOI crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one LaOI sheet oriented in the (0, 0, 1) direction. La3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent I1- atoms. All La–O bond lengths are 2.40 Å. All La–I bond lengths are 3.51 Å. O2- is bonded to four equivalent La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. I1- is bonded in a 4-coordinate geometry to four equivalent La3+ atoms.

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Materials Data on Ta3SBr7 by Materials Project

Ta3SBr7 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Ta3SBr7 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded to one S2- and five Br1- atoms to form distorted edge-sharing TaSBr5 octahedra. The Ta–S bond length is 2.41 Å. There are a spread of Ta–Br bond distances ranging from 2.56–2.84 Å. In the second Ta3+ site, Ta3+ is bonded to one S2- and five Br1- atoms to form distorted edge-sharing TaSBr5 octahedra. The Ta–S bond length is 2.41 Å. There are a spread of Ta–Br bond distances ranging from 2.56–2.84 Å. S2- is bonded in a 3-coordinate geometry to three Ta3+ atoms. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two Ta3+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ta3+ atoms. In the third Br1- site, Br1- is bonded in a water-like geometry to two equivalent Ta3+ atoms. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Ta3+ atoms. In the fifth Br1- site, Br1- is bonded in a water-like geometry to two Ta3+ atoms.

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