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DOE OSTI2020

Materials Data on NpAsSe by Materials Project

NpAsSe is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Np5+ is bonded in a 9-coordinate geometry to four equivalent As3- and five equivalent Se2- atoms. All Np–As bond lengths are 3.06 Å. There are four shorter (2.91 Å) and one longer (3.02 Å) Np–Se bond lengths. As3- is bonded in a 8-coordinate geometry to four equivalent Np5+ and four equivalent As3- atoms. All As–As bond lengths are 2.81 Å. Se2- is bonded to five equivalent Np5+ atoms to form a mixture of distorted edge and corner-sharing SeNp5 trigonal bipyramids.

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Materials Data on NpTeAs by Materials Project

NpAsTe is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Np5+ is bonded in a 9-coordinate geometry to four equivalent As3- and five equivalent Te2- atoms. All Np–As bond lengths are 3.02 Å. There are four shorter (3.10 Å) and one longer (3.38 Å) Np–Te bond lengths. As3- is bonded in a 8-coordinate geometry to four equivalent Np5+ and four equivalent As3- atoms. All As–As bond lengths are 2.92 Å. Te2- is bonded in a 5-coordinate geometry to five equivalent Np5+ atoms.

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Materials Data on Cs3Np(Cl2O)2 by Materials Project

Cs3NpO2Cl4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to two equivalent O2- and six Cl1- atoms. There are one shorter (3.22 Å) and one longer (3.23 Å) Cs–O bond lengths. There are a spread of Cs–Cl bond distances ranging from 3.56–3.90 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to two equivalent O2- and six Cl1- atoms. Both Cs–O bond lengths are 3.12 Å. There are a spread of Cs–Cl bond distances ranging from 3.50–3.99 Å. Np5+ is bonded in a distorted linear geometry to two equivalent O2- and four Cl1- atoms. Both Np–O bond lengths are 1.85 Å. All Np–Cl bond lengths are 2.78 Å. O2- is bonded in a distorted single-bond geometry to three Cs1+ and one Np5+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Np5+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Cs1+ and one Np5+ atom.

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Materials Data on Np2S3 by Materials Project

Np2S3 is Stibnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Np3+ sites. In the first Np3+ site, Np3+ is bonded to seven S2- atoms to form a mixture of distorted corner and edge-sharing NpS7 pentagonal bipyramids. There are a spread of Np–S bond distances ranging from 2.73–2.79 Å. In the second Np3+ site, Np3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Np–S bond distances ranging from 2.80–3.28 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Np3+ atoms to form a mixture of distorted corner and edge-sharing SNp5 square pyramids. In the second S2- site, S2- is bonded to five Np3+ atoms to form a mixture of distorted corner and edge-sharing SNp5 square pyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to five Np3+ atoms.

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Materials Data on NpF4 by Materials Project

NpF4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Np4+ sites. In the first Np4+ site, Np4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Np–F bond distances ranging from 2.26–2.35 Å. In the second Np4+ site, Np4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Np–F bond distances ranging from 2.24–2.31 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Np4+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Np4+ atoms. In the third F1- site, F1- is bonded in a distorted linear geometry to two Np4+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Np4+ atoms. In the fifth F1- site, F1- is bonded in a distorted linear geometry to two equivalent Np4+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Np4+ atoms. In the seventh F1- site, F1- is bonded in a linear geometry to two equivalent Np4+ atoms.

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Materials Data on NpAgSeO5 by Materials Project

NpAgSeO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Np5+ sites. In the first Np5+ site, Np5+ is bonded to seven O2- atoms to form distorted corner-sharing NpO7 pentagonal bipyramids. There are a spread of Np–O bond distances ranging from 1.88–2.54 Å. In the second Np5+ site, Np5+ is bonded to seven O2- atoms to form distorted corner-sharing NpO7 pentagonal bipyramids. There are a spread of Np–O bond distances ranging from 1.89–2.48 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.38–2.76 Å. In the second Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.37–3.11 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.76 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.76 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Np5+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Np5+, two Ag1+, and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Np5+, two Ag1+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Np5+ and one Ag1+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Np5+, two equivalent Ag1+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Np5+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Np5+ and one Ag1+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Np5+, two Ag1+, and one Se4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Np5+, three Ag1+, and one Se4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Np5+ atoms.

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Materials Data on NpIO by Materials Project

NpOI crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one NpOI sheet oriented in the (0, 0, 1) direction. Np3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent I1- atoms. All Np–O bond lengths are 2.32 Å. All Np–I bond lengths are 3.39 Å. O2- is bonded to four equivalent Np3+ atoms to form a mixture of edge and corner-sharing ONp4 tetrahedra. I1- is bonded in a 4-coordinate geometry to four equivalent Np3+ atoms.

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Materials Data on Np2H12SO14 by Materials Project

Np2H10SO13H2O crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four water molecules and two Np2H10SO13 sheets oriented in the (0, 1, 0) direction. In each Np2H10SO13 sheet, there are two inequivalent Np5+ sites. In the first Np5+ site, Np5+ is bonded to seven O2- atoms to form distorted NpO7 pentagonal bipyramids that share corners with three equivalent NpO7 pentagonal bipyramids and a cornercorner with one SO4 tetrahedra. There are a spread of Np–O bond distances ranging from 1.84–2.62 Å. In the second Np5+ site, Np5+ is bonded to seven O2- atoms to form distorted NpO7 pentagonal bipyramids that share corners with three equivalent NpO7 pentagonal bipyramids and a cornercorner with one SO4 tetrahedra. There are a spread of Np–O bond distances ranging from 1.87–2.48 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two NpO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Np5+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Np5+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two Np5+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Np5+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to one Np5+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Np5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one Np5+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a water-like geometry to one Np5+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Np5+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two H1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Np5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Np5+ and one S6+ atom.

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Materials Data on NpSO by Materials Project

NpOS is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Np4+ is bonded in a 9-coordinate geometry to five equivalent S2- and four equivalent O2- atoms. There are one shorter (2.91 Å) and four longer (2.92 Å) Np–S bond lengths. All Np–O bond lengths are 2.31 Å. S2- is bonded in a 5-coordinate geometry to five equivalent Np4+ atoms. O2- is bonded to four equivalent Np4+ atoms to form a mixture of edge and corner-sharing ONp4 tetrahedra.

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Materials Data on K3NpO2F5 by Materials Project

K3NpO2F5 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to two equivalent O2- and seven F1- atoms. There are one shorter (3.07 Å) and one longer (3.16 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.65–3.23 Å. In the second K1+ site, K1+ is bonded to four equivalent O2- and four equivalent F1- atoms to form distorted KO4F4 hexagonal bipyramids that share corners with four equivalent NpO2F5 pentagonal bipyramids and edges with two equivalent NpO2F5 pentagonal bipyramids. All K–O bond lengths are 2.90 Å. All K–F bond lengths are 2.75 Å. In the third K1+ site, K1+ is bonded to six F1- atoms to form KF6 octahedra that share corners with six equivalent NpO2F5 pentagonal bipyramids. There are four shorter (2.59 Å) and two longer (2.67 Å) K–F bond lengths. Np6+ is bonded to two equivalent O2- and five F1- atoms to form NpO2F5 pentagonal bipyramids that share corners with two equivalent KO4F4 hexagonal bipyramids, corners with three equivalent KF6 octahedra, and an edgeedge with one KO4F4 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–35°. Both Np–O bond lengths are 1.83 Å. There are a spread of Np–F bond distances ranging from 2.25–2.31 Å. O2- is bonded in a distorted single-bond geometry to three K1+ and one Np6+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to four K1+ and one Np6+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to five K1+ and one Np6+ atom. In the third F1- site, F1- is bonded to three K1+ and one Np6+ atom to form a mixture of distorted edge and corner-sharing FK3Np tetrahedra.

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Materials Data on NpSeO by Materials Project

NpOSe is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Np4+ is bonded in a 9-coordinate geometry to five equivalent Se2- and four equivalent O2- atoms. There are four shorter (3.05 Å) and one longer (3.14 Å) Np–Se bond lengths. All Np–O bond lengths are 2.32 Å. Se2- is bonded in a 5-coordinate geometry to five equivalent Np4+ atoms. O2- is bonded to four equivalent Np4+ atoms to form a mixture of edge and corner-sharing ONp4 tetrahedra.

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Materials Data on NpSbTe by Materials Project

NpSbTe is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Np5+ is bonded in a 9-coordinate geometry to four equivalent Sb3- and five equivalent Te2- atoms. All Np–Sb bond lengths are 3.30 Å. There are four shorter (3.16 Å) and one longer (3.23 Å) Np–Te bond lengths. Sb3- is bonded in a 8-coordinate geometry to four equivalent Np5+ and four equivalent Sb3- atoms. All Sb–Sb bond lengths are 3.05 Å. Te2- is bonded to five equivalent Np5+ atoms to form a mixture of distorted edge and corner-sharing TeNp5 trigonal bipyramids.

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Materials Data on Np2SO10 by Materials Project

Np2SO10 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of two Np2SO10 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Np7+ sites. In the first Np7+ site, Np7+ is bonded to five O2- atoms to form distorted NpO5 trigonal bipyramids that share corners with two equivalent NpO5 square pyramids and a cornercorner with one SO4 tetrahedra. There are a spread of Np–O bond distances ranging from 1.79–2.44 Å. In the second Np7+ site, Np7+ is bonded to five O2- atoms to form distorted NpO5 square pyramids that share a cornercorner with one SO4 tetrahedra and corners with two equivalent NpO5 trigonal bipyramids. There are a spread of Np–O bond distances ranging from 1.79–2.42 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one NpO5 square pyramid and a cornercorner with one NpO5 trigonal bipyramid. There are a spread of S–O bond distances ranging from 1.43–1.66 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Np7+ and one O2- atom. The O–O bond length is 1.46 Å. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Np7+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Np7+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ and one O2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Np7+ 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 distorted bent 150 degrees geometry to two Np7+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Np7+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Np7+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Np7+ atom.

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Materials Data on NpPt3 by Materials Project

NpPt3 is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Np6+ sites. In the first Np6+ site, Np6+ is bonded to twelve Pt2- atoms to form a mixture of corner and face-sharing NpPt12 cuboctahedra. There are six shorter (2.90 Å) and six longer (2.99 Å) Np–Pt bond lengths. In the second Np6+ site, Np6+ is bonded to twelve Pt2- atoms to form a mixture of corner and face-sharing NpPt12 cuboctahedra. There are six shorter (2.90 Å) and six longer (2.98 Å) Np–Pt bond lengths. There are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded to four Np6+ atoms to form a mixture of distorted corner and face-sharing PtNp4 cuboctahedra. In the second Pt2- site, Pt2- is bonded in a distorted square co-planar geometry to four Np6+ atoms.

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Materials Data on NpB2C by Materials Project

NpB2C crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Np4+ sites. In the first Np4+ site, Np4+ is bonded to six equivalent C4- atoms to form distorted corner-sharing NpC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Np–C bond lengths are 2.59 Å. In the second Np4+ site, Np4+ is bonded in a 3-coordinate geometry to three equivalent C4- atoms. All Np–C bond lengths are 2.44 Å. B is bonded in a distorted single-bond geometry to one C4- atom. The B–C bond length is 1.50 Å. C4- is bonded to four Np4+ and two equivalent B atoms to form a mixture of distorted corner and edge-sharing CNp4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–78°.

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Materials Data on NpPS4 by Materials Project

NpPS4 is Zircon-like structured and crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent Np3+ sites. In the first Np3+ site, Np3+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are four shorter (2.93 Å) and four longer (2.95 Å) Np–S bond lengths. In the second Np3+ site, Np3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.88 Å) and four longer (3.01 Å) Np–S bond lengths. P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) P–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Np3+ and one P5+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two Np3+ and one P5+ atom.

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Materials Data on Np2SeO9 by Materials Project

Np2SeO9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Np7+ sites. In the first Np7+ site, Np7+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Np–O bond distances ranging from 1.85–2.55 Å. In the second Np7+ site, Np7+ is bonded to seven O2- atoms to form distorted NpO7 pentagonal bipyramids that share corners with three equivalent SeO4 tetrahedra. There are a spread of Np–O bond distances ranging from 1.83–2.48 Å. Se4+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent NpO7 pentagonal bipyramids. There is three shorter (1.67 Å) and one longer (1.70 Å) Se–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Np7+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Np7+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Np7+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Np7+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Np7+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Np7+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Np7+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Np7+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Np7+ and one Se4+ atom.

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Materials Data on NpCuPO by Materials Project

NpCuPO is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Np4+ is bonded in a 4-coordinate geometry to four equivalent P3- and four equivalent O2- atoms. All Np–P bond lengths are 2.98 Å. All Np–O bond lengths are 2.29 Å. Cu1+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing CuP4 tetrahedra. All Cu–P bond lengths are 2.37 Å. P3- is bonded in a 8-coordinate geometry to four equivalent Np4+ and four equivalent Cu1+ atoms. O2- is bonded to four equivalent Np4+ atoms to form a mixture of edge and corner-sharing ONp4 tetrahedra.

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