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DOE OSTI2020

Materials Data on NpTe2 by Materials Project

NpTe2.0 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Np4+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of Np–Te bond distances ranging from 3.24–3.26 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to five equivalent Np4+ atoms to form a mixture of distorted edge and corner-sharing TeNp5 trigonal bipyramids. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to four equivalent Np4+ and four equivalent Te2- atoms. All Te–Te bond lengths are 3.14 Å.

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Materials Data on K2NpO4 by Materials Project

K2NpO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.07 Å. Np6+ is bonded to six O2- atoms to form corner-sharing NpO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.93 Å) and four longer (2.17 Å) Np–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Np6+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five equivalent K1+ and one Np6+ atom.

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Materials Data on NpB6 by Materials Project

NpB6 is Calcium hexaboride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Np6+ is bonded in a 1-coordinate geometry to twenty-four equivalent B1- atoms. All Np–B bond lengths are 3.00 Å. B1- is bonded in a 1-coordinate geometry to four equivalent Np6+ and five equivalent B1- atoms. There is one shorter (1.62 Å) and four longer (1.75 Å) B–B bond length.

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Materials Data on Rb2NpO4 by Materials Project

Rb2NpO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.00–3.10 Å. Np6+ is bonded to six O2- atoms to form corner-sharing NpO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.93 Å) and four longer (2.19 Å) Np–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Np6+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five equivalent Rb1+ and one Np6+ atom.

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Materials Data on NpF5 by Materials Project

NpF5 crystallizes in the tetragonal I4/m space group. The structure is one-dimensional and consists of two NpF5 ribbons oriented in the (0, 0, 1) direction. Np5+ is bonded to six F1- atoms to form corner-sharing NpF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.02 Å) and two longer (2.25 Å) Np–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Np5+ atom. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Np5+ atoms.

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Materials Data on NpTe3 by Materials Project

NpTe3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two NpTe3 sheets oriented in the (0, 1, 0) direction. Np6+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Np–Te bond distances ranging from 3.06–3.45 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to six equivalent Np6+ atoms. In the second Te2- site, Te2- is bonded in a 1-coordinate geometry to one Np6+ and four equivalent Te2- atoms. All Te–Te bond lengths are 3.12 Å. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to four equivalent Te2- atoms.

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Materials Data on Cs2NpO4 by Materials Project

Cs2NpO4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.14–3.51 Å. Np6+ is bonded to six O2- atoms to form corner-sharing NpO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.92 Å) and four longer (2.20 Å) Np–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Np6+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five equivalent Cs1+ and one Np6+ atom.

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Materials Data on NpP2H9C2NO11 by Materials Project

NpC2P2H7O7NO3H2O crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of four nitric acid molecules; four water molecules; and one NpC2P2H7O7 sheet oriented in the (1, 0, 0) direction. In the NpC2P2H7O7 sheet, Np6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Np–O bond distances ranging from 1.80–2.29 Å. There are two inequivalent C sites. In the first C site, C is bonded in a distorted tetrahedral geometry to one P5+ and three H1+ atoms. The C–P bond length is 1.79 Å. All C–H bond lengths are 1.10 Å. In the second C site, C is bonded in a distorted tetrahedral geometry to one P5+ and three H1+ atoms. The C–P bond length is 1.78 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to one C and three O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to one C and three O2- atoms. There is two shorter (1.54 Å) and one longer (1.59 Å) P–O bond length. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fourth 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 fifth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C atom. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Np6+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Np6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Np6+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Np6+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Np6+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Np6+ and one P5+ atom.

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Materials Data on NpSb2 by Materials Project

NpSb2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Np6+ is bonded in a 9-coordinate geometry to nine Sb3- atoms. There are a spread of Np–Sb bond distances ranging from 3.13–3.34 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 6-coordinate geometry to five equivalent Np6+ and one Sb3- atom. The Sb–Sb bond length is 2.95 Å. In the second Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent Np6+ and four equivalent Sb3- atoms. There are two shorter (3.07 Å) and two longer (3.09 Å) Sb–Sb bond lengths.

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Materials Data on Rb2Np2O5 by Materials Project

Rb2Np2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Rb–O bond lengths are 3.03 Å. In the second Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share corners with four equivalent RbO12 cuboctahedra, faces with four equivalent RbO12 cuboctahedra, and faces with eight equivalent NpO5 square pyramids. There are four shorter (3.08 Å) and eight longer (3.21 Å) Rb–O bond lengths. Np4+ is bonded to five O2- atoms to form NpO5 square pyramids that share corners with five equivalent NpO5 square pyramids and faces with four equivalent RbO12 cuboctahedra. There are one shorter (2.15 Å) and four longer (2.19 Å) Np–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Rb1+ and two equivalent Np4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Np4+ atoms.

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Materials Data on NpTe3 by Materials Project

NpTe3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Np6+ is bonded to twelve equivalent Te2- atoms to form a mixture of corner and face-sharing NpTe12 cuboctahedra. There are six shorter (3.30 Å) and six longer (3.50 Å) Np–Te bond lengths. Te2- is bonded in a 12-coordinate geometry to four equivalent Np6+ and eight equivalent Te2- atoms. There are a spread of Te–Te bond distances ranging from 3.16–3.59 Å.

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Materials Data on SrNp(PO4)2 by Materials Project

SrNp(PO4)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–2.80 Å. Np4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Np–O bond distances ranging from 2.21–2.57 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Np4+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Np4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Np4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Np4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Np4+, and one P5+ atom.

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Materials Data on NdNpO3 by Materials Project

NpNdO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Np3+ is bonded to twelve equivalent O2- atoms to form distorted NpO12 cuboctahedra that share corners with twelve equivalent NpO12 cuboctahedra, faces with six equivalent NpO12 cuboctahedra, and faces with eight equivalent NdO6 octahedra. All Np–O bond lengths are 3.18 Å. Nd3+ is bonded to six equivalent O2- atoms to form NdO6 octahedra that share corners with six equivalent NdO6 octahedra and faces with eight equivalent NpO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nd–O bond lengths are 2.25 Å. O2- is bonded in a linear geometry to four equivalent Np3+ and two equivalent Nd3+ atoms.

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Materials Data on LuNpO3 by Materials Project

NpLuO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Np3+ is bonded to twelve equivalent O2- atoms to form NpO12 cuboctahedra that share corners with twelve equivalent NpO12 cuboctahedra, faces with six equivalent NpO12 cuboctahedra, and faces with eight equivalent LuO6 octahedra. All Np–O bond lengths are 2.97 Å. Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent LuO6 octahedra and faces with eight equivalent NpO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Lu–O bond lengths are 2.10 Å. O2- is bonded in a distorted linear geometry to four equivalent Np3+ and two equivalent Lu3+ atoms.

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Materials Data on NpP2H2CO8 by Materials Project

NpCP2H2O8 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Np6+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Np–O bond distances ranging from 1.85–2.62 Å. C2- is bonded in a distorted tetrahedral geometry to two P5+ and two H1+ atoms. There is one shorter (1.82 Å) and one longer (1.83 Å) C–P bond length. Both C–H bond lengths are 1.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one C2- and three O2- atoms to form corner-sharing PCO3 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the second P5+ site, P5+ is bonded to one C2- and three O2- atoms to form corner-sharing PCO3 tetrahedra. There is two shorter (1.53 Å) and one longer (1.57 Å) P–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Np6+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Np6+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Np6+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Np6+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Np6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Np6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Np6+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Np6+ and one P5+ atom.

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Materials Data on CaNp(PO4)2 by Materials Project

CaNp(PO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.86 Å. Np4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Np–O bond distances ranging from 2.32–2.68 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Np4+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Np4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one Np4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Np4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Np4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, two equivalent Np4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+, one Np4+, and one P5+ atom.

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Materials Data on PuNpB4 by Materials Project

PuNpB4 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Pu3+ is bonded to twelve equivalent B+1.50- atoms to form PuB12 cuboctahedra that share edges with twelve equivalent NpB12 cuboctahedra, faces with two equivalent NpB12 cuboctahedra, and faces with six equivalent PuB12 cuboctahedra. All Pu–B bond lengths are 2.69 Å. Np3+ is bonded to twelve equivalent B+1.50- atoms to form NpB12 cuboctahedra that share edges with twelve equivalent PuB12 cuboctahedra, faces with two equivalent PuB12 cuboctahedra, and faces with six equivalent NpB12 cuboctahedra. All Np–B bond lengths are 2.68 Å. B+1.50- is bonded in a 3-coordinate geometry to three equivalent Pu3+, three equivalent Np3+, and three equivalent B+1.50- atoms. All B–B bond lengths are 1.79 Å.

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Materials Data on NpMoO3 by Materials Project

NpMoO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Np3+ is bonded to twelve equivalent O2- atoms to form NpO12 cuboctahedra that share corners with twelve equivalent NpO12 cuboctahedra, faces with six equivalent NpO12 cuboctahedra, and faces with eight equivalent MoO6 octahedra. All Np–O bond lengths are 2.85 Å. Mo3+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with eight equivalent NpO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–O bond lengths are 2.01 Å. O2- is bonded in a distorted linear geometry to four equivalent Np3+ and two equivalent Mo3+ atoms.

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