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At least 775 records · Page 43
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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 TaP by Materials Project

TaP is alpha Niobium phosphide structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Ta3+ is bonded to six equivalent P3- atoms to form a mixture of distorted corner, edge, and face-sharing TaP6 pentagonal pyramids. All Ta–P bond lengths are 2.54 Å. P3- is bonded to six equivalent Ta3+ atoms to form a mixture of distorted corner, edge, and face-sharing PTa6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb11S12 by Materials Project

(Nb)3(NbS3)2(NbS)6 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of six niobium molecules; four NbS sheets oriented in the (0, 0, 1) direction; and two NbS3 sheets oriented in the (0, 0, 1) direction. In each NbS sheet, there are three inequivalent Nb+2.18+ sites. In the first Nb+2.18+ site, Nb+2.18+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.44 Å) and two longer (2.45 Å) Nb–S bond lengths. In the second Nb+2.18+ site, Nb+2.18+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.45 Å) and one longer (2.46 Å) Nb–S bond lengths. In the third Nb+2.18+ site, Nb+2.18+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.44 Å) and one longer (2.45 Å) Nb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+2.18+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+2.18+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+2.18+ atoms. In each NbS3 sheet, there are two inequivalent Nb+2.18+ sites. In the first Nb+2.18+ site, Nb+2.18+ is bonded to six S2- atoms to form edge-sharing NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.42–2.46 Å. In the second Nb+2.18+ site, Nb+2.18+ is bonded to six S2- atoms to form edge-sharing NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.42–2.46 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to two Nb+2.18+ atoms. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to two Nb+2.18+ atoms. In the third S2- site, S2- is bonded in an L-shaped geometry to two Nb+2.18+ atoms. In the fourth S2- site, S2- is bonded in an L-shaped geometry to two Nb+2.18+ atoms. In the fifth S2- site, S2- is bonded in a distorted L-shaped geometry to two Nb+2.18+ atoms. In the sixth S2- site, S2- is bonded in an L-shaped geometry to two Nb+2.18+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2S2F by Materials Project

Pr2S2F is alpha Niobium phosphide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Pr2S2F cluster. Pr is bonded in a linear geometry to one S and one F atom. The Pr–S bond length is 2.39 Å. The Pr–F bond length is 2.48 Å. S is bonded in a single-bond geometry to one Pr atom. F is bonded in a linear geometry to two equivalent Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(ClO2)2 by Materials Project

Li(O2Cl)2 is alpha Niobium phosphide-derived structured and crystallizes in the tetragonal P4_2/mmc space group. The structure is zero-dimensional and consists of two Li(O2Cl)2 clusters. Li is bonded in a distorted square co-planar geometry to four equivalent O atoms. All Li–O bond lengths are 2.08 Å. O is bonded in an L-shaped geometry to one Li and one Cl atom. The O–Cl bond length is 1.54 Å. Cl is bonded in a water-like geometry to two equivalent O atoms.

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 Ga3P by Materials Project

(Ga)2GaP is alpha Niobium phosphide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Ga sheets oriented in the (0, 0, 1) direction and two GaP sheets oriented in the (0, 0, 1) direction. In each Ga sheet, Ga is bonded in a square co-planar geometry to four equivalent Ga atoms. All Ga–Ga bond lengths are 2.66 Å. In each GaP sheet, Ga is bonded in a square co-planar geometry to four equivalent P atoms. All Ga–P bond lengths are 2.66 Å. P is bonded in a square co-planar geometry to four equivalent Ga atoms.

36 MATERIALS SCIENCE↗
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Materials Data on CsI by Materials Project

CsI is alpha Niobium phosphide-like structured and crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of four CsI sheets oriented in the (0, 0, 1) direction. Cs1+ is bonded in a square co-planar geometry to four equivalent I1- atoms. There are two shorter (3.81 Å) and two longer (3.82 Å) Cs–I bond lengths. I1- is bonded in a square co-planar geometry to four equivalent Cs1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Br2F by Materials Project

Sr2Br2F is alpha Niobium phosphide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Sr2Br2F cluster. Sr is bonded in a linear geometry to one Br and one F atom. The Sr–Br bond length is 2.72 Å. The Sr–F bond length is 2.31 Å. Br is bonded in a single-bond geometry to one Sr atom. F is bonded in a linear geometry to two equivalent Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2SI2 by Materials Project

Tl2SI2 is alpha Niobium phosphide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Tl2SI2 cluster. Tl2+ is bonded in a linear geometry to one S2- and one I1- atom. The Tl–S bond length is 2.50 Å. The Tl–I bond length is 2.89 Å. S2- is bonded in a linear geometry to two equivalent Tl2+ atoms. I1- is bonded in a distorted single-bond geometry to one Tl2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Eu2HCl2 by Materials Project

Eu2HCl2 is alpha Niobium phosphide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Eu2HCl2 cluster. Eu is bonded in a linear geometry to one H and one Cl atom. The Eu–H bond length is 2.35 Å. The Eu–Cl bond length is 2.53 Å. H is bonded in a linear geometry to two equivalent Eu atoms. Cl is bonded in a single-bond geometry to one Eu atom.

36 MATERIALS SCIENCE↗
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Materials Data on Ba2HBr2 by Materials Project

Ba2HBr2 is alpha Niobium phosphide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Ba2HBr2 cluster. Ba is bonded in a linear geometry to one H and one Br atom. The Ba–H bond length is 2.50 Å. The Ba–Br bond length is 2.87 Å. H is bonded in a linear geometry to two equivalent Ba atoms. Br is bonded in a single-bond geometry to one Ba atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pt(NCl2)2 by Materials Project

Pt(NCl2)2 is alpha Niobium phosphide-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is zero-dimensional and consists of two nsc119876 molecules. Pt2+ is bonded in a distorted octahedral geometry to two equivalent N1+ and four equivalent Cl1- atoms. Both Pt–N bond lengths are 1.99 Å. All Pt–Cl bond lengths are 2.34 Å. N1+ is bonded in a distorted single-bond geometry to one Pt2+ atom. Cl1- is bonded in a single-bond geometry to one Pt2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuBi2Te2O by Materials Project

CuTe2Bi2O is alpha Niobium phosphide-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Bi2O cluster and one CuTe2 cluster. In the Bi2O cluster, Bi+2.50+ is bonded in a single-bond geometry to one O2- atom. The Bi–O bond length is 2.09 Å. O2- is bonded in a linear geometry to two equivalent Bi+2.50+ atoms. In the CuTe2 cluster, Cu1+ is bonded in a linear geometry to two equivalent Te2- atoms. Both Cu–Te bond lengths are 2.47 Å. Te2- is bonded in a distorted single-bond geometry to one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Cl2O by Materials Project

Ce2OCl2 is alpha Niobium phosphide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Ce2OCl2 cluster. Ce is bonded in a linear geometry to one O and one Cl atom. The Ce–O bond length is 2.09 Å. The Ce–Cl bond length is 2.58 Å. O is bonded in a linear geometry to two equivalent Ce atoms. Cl is bonded in a single-bond geometry to one Ce atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn(BO4)4 by Materials Project

MnO5(B4O10)O is alpha Niobium phosphide structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two (B4O10)O clusters and two MnO5 clusters. In each (B4O10)O cluster, 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 1.31–1.42 Å. In the second 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 1.35–1.45 Å. In the third 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 1.33–1.45 Å. In the fourth 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 1.32–1.46 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.33 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.35 Å. In the third O site, O is bonded in a single-bond geometry to one B atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to two B atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two B atoms. In the sixth O site, O is bonded in a single-bond geometry to one B and one O 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 single-bond geometry to one O atom. The O–O bond length is 1.33 Å. In the ninth O site, O is bonded in a bent 150 degrees geometry to two B atoms. In the tenth O site, O is bonded in a distorted single-bond geometry to one B and one O atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one B and one O atom. In each MnO5 cluster, Mn is bonded in a distorted tetrahedral geometry to four O atoms. There are a spread of Mn–O bond distances ranging from 1.59–1.80 Å. There are five inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two O atoms. Both O–O bond lengths are 1.46 Å. In the second O site, O is bonded in a distorted single-bond geometry to one Mn and one O atom. In the third O site, O is bonded in a distorted single-bond geometry to one Mn and one O atom. In the fourth O site, O is bonded in a single-bond geometry to one Mn atom. In the fifth O site, O is bonded in a single-bond geometry to one Mn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMg(N3O13)2 by Materials Project

MgO8Ce(NO3)6 is alpha Niobium phosphide-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Ce(NO3)6 clusters and two MgO8 clusters. In each Ce(NO3)6 cluster, Ce is bonded in a cuboctahedral geometry to twelve O atoms. There are a spread of Ce–O bond distances ranging from 2.53–2.62 Å. There are three inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.29 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.28 Å. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Ce and one N atom. In the second O site, O is bonded in a single-bond geometry to one N atom. In the third O site, O is bonded in a distorted single-bond geometry to one Ce and one N atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Ce and one N atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Ce and one N atom. In the sixth O site, O is bonded in a single-bond geometry to one N atom. In the seventh O site, O is bonded in a distorted water-like geometry to one Ce and one N atom. In the eighth O site, O is bonded in a single-bond geometry to one N atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Ce and one N atom. In each MgO8 cluster, Mg is bonded in an octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.08–2.22 Å. There are four inequivalent O sites. In the first 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 second O site, O is bonded in a 2-coordinate geometry to one Mg and one O atom. The O–O bond length is 1.30 Å. In the third O site, O is bonded in a 2-coordinate geometry to one Mg and one O atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one O 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.

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