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At least 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K3Bi by Materials Project

K3Bi is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 1-coordinate geometry to four equivalent Bi atoms. There are one shorter (3.68 Å) and three longer (4.06 Å) K–Bi bond lengths. In the second K site, K is bonded in a trigonal planar geometry to three equivalent Bi atoms. All K–Bi bond lengths are 3.61 Å. Bi is bonded in a 5-coordinate geometry to eleven K atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3P by Materials Project

Li3P is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Li–P bond lengths are 2.45 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four equivalent P3- atoms. There are one shorter (2.53 Å) and three longer (2.75 Å) Li–P bond lengths. P3- is bonded in a 5-coordinate geometry to eleven Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2CuP by Materials Project

Li2CuP is Sodium arsenide-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one Li1+ and four equivalent P3- atoms. The Li–Li bond length is 2.33 Å. There are one shorter (2.53 Å) and three longer (2.58 Å) Li–P bond lengths. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one Li1+, three equivalent Cu1+, and four equivalent P3- atoms. All Li–Cu bond lengths are 2.58 Å. There are one shorter (2.53 Å) and three longer (2.61 Å) Li–P bond lengths. Cu1+ is bonded in a distorted trigonal planar geometry to three equivalent Li1+ and three equivalent P3- atoms. All Cu–P bond lengths are 2.32 Å. P3- is bonded in a 11-coordinate geometry to eight Li1+ and three equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiF3 by Materials Project

BiF3 is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Bi3+ is bonded in a 5-coordinate geometry to eleven F1- atoms. There are a spread of Bi–F bond distances ranging from 2.31–2.67 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Bi3+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Hg by Materials Project

Mg3Hg is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to four equivalent Hg atoms. There are one shorter (2.84 Å) and three longer (3.19 Å) Mg–Hg bond lengths. In the second Mg site, Mg is bonded in a trigonal planar geometry to three equivalent Hg atoms. All Mg–Hg bond lengths are 2.83 Å. Hg is bonded in a 5-coordinate geometry to eleven Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3P by Materials Project

Cu3P is Sodium arsenide structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four equivalent P3- atoms. There are one shorter (2.32 Å) and three longer (2.58 Å) Cu–P bond lengths. In the second Cu1+ site, Cu1+ is bonded in a distorted single-bond geometry to four equivalent P3- atoms. There are one shorter (2.32 Å) and three longer (2.74 Å) Cu–P bond lengths. In the third Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Cu–P bond lengths are 2.36 Å. P3- is bonded in a 11-coordinate geometry to eleven Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3As by Materials Project

Li3As is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All Li–As bond lengths are 2.53 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four equivalent As3- atoms. There are one shorter (2.62 Å) and three longer (2.84 Å) Li–As bond lengths. As3- is bonded in a 5-coordinate geometry to eleven Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Materials Data on K3P by Materials Project

K3P is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted single-bond geometry to four equivalent P3- atoms. There are one shorter (3.33 Å) and three longer (3.74 Å) K–P bond lengths. In the second K1+ site, K1+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All K–P bond lengths are 3.31 Å. P3- is bonded to eleven K1+ atoms to form a mixture of distorted edge and face-sharing PK11 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3As by Materials Project

Rb3As is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted single-bond geometry to four equivalent As3- atoms. There are one shorter (3.58 Å) and three longer (4.03 Å) Rb–As bond lengths. In the second Rb1+ site, Rb1+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All Rb–As bond lengths are 3.57 Å. As3- is bonded to eleven Rb1+ atoms to form a mixture of distorted edge and face-sharing AsRb11 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Sb by Materials Project

Li3Sb is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent Sb3- atoms to form a mixture of distorted corner, edge, and face-sharing LiSb4 tetrahedra. There are one shorter (2.82 Å) and three longer (3.03 Å) Li–Sb bond lengths. In the second Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent Sb3- atoms. All Li–Sb bond lengths are 2.71 Å. Sb3- is bonded in a 11-coordinate geometry to eleven Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Sb by Materials Project

Na3Sb is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four equivalent Sb3- atoms to form a mixture of distorted face, edge, and corner-sharing NaSb4 tetrahedra. There are one shorter (3.18 Å) and three longer (3.49 Å) Na–Sb bond lengths. In the second Na1+ site, Na1+ is bonded in a trigonal planar geometry to three equivalent Sb3- atoms. All Na–Sb bond lengths are 3.10 Å. Sb3- is bonded in a 5-coordinate geometry to eleven Na1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PuF3 by Materials Project

PuF3 is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pu3+ is bonded in a 5-coordinate geometry to eleven F1- atoms. There are a spread of Pu–F bond distances ranging from 2.36–2.69 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent Pu3+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Pu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaF3 by Materials Project

LaF3 is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. La3+ is bonded in a 5-coordinate geometry to eleven F1- atoms. There are five shorter (2.42 Å) and six longer (2.73 Å) La–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent La3+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three equivalent La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiP3 by Materials Project

LiP3 is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li1+ is bonded in a 11-coordinate geometry to eleven P+0.33- atoms. There are a spread of Li–P bond distances ranging from 2.44–2.87 Å. There are two inequivalent P+0.33- sites. In the first P+0.33- site, P+0.33- is bonded in a 4-coordinate geometry to four equivalent Li1+ and four P+0.33- atoms. There are one shorter (2.30 Å) and three longer (2.70 Å) P–P bond lengths. In the second P+0.33- site, P+0.33- is bonded in a trigonal planar geometry to three equivalent Li1+ and six equivalent P+0.33- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuGe3 by Materials Project

Ge3Cu is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cu is bonded in a 3-coordinate geometry to eleven Ge atoms. There are a spread of Cu–Ge bond distances ranging from 2.51–2.95 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to four equivalent Cu and six Ge atoms. There are three shorter (2.85 Å) and three longer (2.95 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a distorted trigonal planar geometry to three equivalent Cu and six equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAs3 by Materials Project

LiAs3 is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li1+ is bonded in a distorted trigonal planar geometry to eleven As+0.33- atoms. There are a spread of Li–As bond distances ranging from 2.43–3.13 Å. There are two inequivalent As+0.33- sites. In the first As+0.33- site, As+0.33- is bonded in a 10-coordinate geometry to four equivalent Li1+ and six As+0.33- atoms. There are three shorter (2.80 Å) and three longer (2.99 Å) As–As bond lengths. In the second As+0.33- site, As+0.33- is bonded in a trigonal planar geometry to three equivalent Li1+ and six equivalent As+0.33- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrThF6 by Materials Project

SrThF6 is Sodium arsenide-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sr2+ is bonded in a 5-coordinate geometry to eleven F1- atoms. There are a spread of Sr–F bond distances ranging from 2.42–2.87 Å. Th4+ is bonded in a 5-coordinate geometry to eleven F1- atoms. There are a spread of Th–F bond distances ranging from 2.21–2.68 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Sr2+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Th4+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Sr2+ and three equivalent Th4+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Sr2+ and one Th4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YH3 by Materials Project

YH3 is Sodium arsenide structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Y3+ is bonded in a 11-coordinate geometry to eleven H1- atoms. There are a spread of Y–H bond distances ranging from 2.12–2.37 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a trigonal planar geometry to three equivalent Y3+ atoms. In the second H1- site, H1- is bonded to four equivalent Y3+ atoms to form a mixture of edge, corner, and face-sharing HY4 tetrahedra.

36 MATERIALS SCIENCE↗