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All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Materials Data on Cu9S5 by Materials Project

Cu9S5 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are three inequivalent Cu+1.11+ sites. In the first Cu+1.11+ site, Cu+1.11+ is bonded in a distorted trigonal planar geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.31–2.82 Å. In the second Cu+1.11+ site, Cu+1.11+ is bonded in a 4-coordinate geometry to five S2- atoms. There are a spread of Cu–S bond distances ranging from 2.43–2.92 Å. In the third Cu+1.11+ site, Cu+1.11+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All Cu–S bond lengths are 2.39 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to eight Cu+1.11+ atoms. In the second S2- site, S2- is bonded in a distorted hexagonal bipyramidal geometry to eight Cu+1.11+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Sr4Cd11 by Materials Project

Sr4Cd11 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Sr is bonded in a 1-coordinate geometry to eight Cd atoms. There are a spread of Sr–Cd bond distances ranging from 3.23–3.85 Å. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a 4-coordinate geometry to four equivalent Sr atoms. In the second Cd site, Cd is bonded in a distorted hexagonal planar geometry to two equivalent Sr and four equivalent Cd atoms. All Cd–Cd bond lengths are 2.90 Å. In the third Cd site, Cd is bonded in a 1-coordinate geometry to three equivalent Sr and six Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.01–3.33 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdAgH10C20(N3O4)2 by Materials Project

Nd(CO2)4AgH4(CN)6(C)4(CH)6 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of sixteen methane molecules; twenty-four methane molecules; four AgH4(CN)6 clusters; and two Nd(CO2)4 ribbons oriented in the (0, 0, 1) direction. In each AgH4(CN)6 cluster, Ag1+ is bonded in a distorted linear geometry to two equivalent N3- atoms. Both Ag–N bond lengths are 2.11 Å. There are three inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a trigonal planar geometry to two N3- and one H1+ atom. There is one shorter (1.32 Å) and one longer (1.36 Å) C–N bond length. The C–H bond length is 1.08 Å. In the second C1+ site, C1+ is bonded in a trigonal planar geometry to two N3- and one H1+ atom. There is one shorter (1.31 Å) and one longer (1.37 Å) C–N bond length. The C–H bond length is 1.08 Å. In the third C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.43 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three C1+ atoms. In the second N3- site, N3- is bonded in a 3-coordinate geometry to one Ag1+, one C1+, and one N3- atom. The N–N bond length is 1.38 Å. In the third N3- site, N3- is bonded in a distorted single-bond geometry to one C1+ and one N3- atom. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In each Nd(CO2)4 ribbon, Nd3+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.57 Å. There are two inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.28 Å. In the second C1+ site, C1+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one C1+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Nd3+ and one C1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one C1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one C1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Yb4Zn11 by Materials Project

Yb4Zn11 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Yb is bonded in a 1-coordinate geometry to eight Zn atoms. There are a spread of Yb–Zn bond distances ranging from 2.82–3.37 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 4-coordinate geometry to four equivalent Yb atoms. In the second Zn site, Zn is bonded in a distorted hexagonal planar geometry to two equivalent Yb and four equivalent Zn atoms. All Zn–Zn bond lengths are 2.53 Å. In the third Zn site, Zn is bonded in a 1-coordinate geometry to three equivalent Yb and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.67–2.92 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er5(Sn3Rh)6 by Materials Project

Er5Rh6Sn17Sn crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four 7440-31-5 molecules and one Er5Rh6Sn17 framework. In the Er5Rh6Sn17 framework, there are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to six equivalent Rh and twelve equivalent Sn atoms. All Er–Rh bond lengths are 3.56 Å. All Er–Sn bond lengths are 3.46 Å. In the second Er site, Er is bonded in a 4-coordinate geometry to three equivalent Rh and ten Sn atoms. All Er–Rh bond lengths are 3.03 Å. There are a spread of Er–Sn bond distances ranging from 2.91–3.40 Å. Rh is bonded in a 9-coordinate geometry to three Er and six Sn atoms. There are four shorter (2.69 Å) and two longer (2.80 Å) Rh–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a tetrahedral geometry to four equivalent Er atoms. In the second Sn site, Sn is bonded in a distorted hexagonal planar geometry to three equivalent Er and three equivalent Rh atoms. In the third Sn site, Sn is bonded in a 2-coordinate geometry to three Er and two equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Flow field characteristics of a 127-pin rod bundle with hexagonal spacer grids

A determination of nominal flow phenomena in liquid metal fast reactor (LMFR) fuel assemblies is critical toward generation-IV reactor development. Axially positioned spacer grids are used to maintain the geometry of hexagonal rod bundles and simultaneously introduce perturbations in the flow. Three-dimensional (3D) printed asymmetric honeycomb spacer grids were installed in a prototypical 127-pin LMFR fuel assembly model to study complex fluid dynamics interactions induced by the spacer grid and rods. To characterize flow dynamics in this intricate geometry, time-resolved particle image velocimetry (TR-PIV) using the matched-index-of-refraction method was employed to obtain non-intrusive velocity measurements for three axial planes (one near-wall and two interior planes) at a Reynolds number of 6000. The statistical TR-PIV results compared sub-channel-dependent normalized time-averaged velocity, velocity fluctuations, Reynolds stress, vorticity, and turbulence kinetic energy distributions. TR-PIV line profiles characterized downstream spacer grid flow dynamics. Two-point spatial and spatial–temporal cross-correlation fields revealed local coherent structures and quantified convection velocities of traveling vortices. Spatial–temporal decomposition using dynamic mode decomposition (DMD) applied to the near-wall vorticity fields extracted turbulent structures and flow instabilities in the wake region of the spacer grid, along with their decay and frequency rates. Reduced-order velocity fields from DMD reconstructions identified the most energy-containing coherent structures persistent in the near-wall region. This research provides experimental data sets and analyses of flow behavior in rod bundles with hexagonal spacer grids. In conclusion, the results are critical toward LMFR design and geometry optimization, crucial for the validation of computational fluid dynamics and reduced-order flow models.

42 ENGINEERING↗
DOE OSTI2020

Materials Data on K2Pb(SO4)2 by Materials Project

K2Pb(SO4)2 is Copper structured and crystallizes in the trigonal R-3m space group. The structure is zero-dimensional and consists of three K2Pb(SO4)2 clusters. K1+ is bonded in a single-bond geometry to one O2- atom. The K–O bond length is 2.45 Å. Pb2+ is bonded in a hexagonal planar geometry to six equivalent O2- atoms. All Pb–O bond lengths are 2.53 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.45 Å) and three longer (1.53 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one S6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one K1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Materials Data on Na2CdO2 by Materials Project

Na2CdO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 2-coordinate geometry to one Na1+, one Cd2+, and three O2- atoms. The Na–Na bond length is 2.53 Å. The Na–Cd bond length is 2.49 Å. There are a spread of Na–O bond distances ranging from 2.15–2.69 Å. In the second Na1+ site, Na1+ is bonded in a 2-coordinate geometry to two Cd2+ and three O2- atoms. There are one shorter (2.45 Å) and one longer (2.59 Å) Na–Cd bond lengths. There are a spread of Na–O bond distances ranging from 1.98–2.51 Å. In the third Na1+ site, Na1+ is bonded in a 2-coordinate geometry to one Cd2+ and three O2- atoms. The Na–Cd bond length is 2.11 Å. There are a spread of Na–O bond distances ranging from 1.68–2.19 Å. In the fourth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to two Na1+, one Cd2+, and four O2- atoms. There are one shorter (2.10 Å) and one longer (2.59 Å) Na–Na bond lengths. The Na–Cd bond length is 2.22 Å. There are a spread of Na–O bond distances ranging from 2.22–2.74 Å. In the fifth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to one Na1+ and three O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.45 Å. In the sixth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to three Na1+ and four O2- atoms. The Na–Na bond length is 2.50 Å. There are a spread of Na–O bond distances ranging from 2.46–3.01 Å. In the seventh Na1+ site, Na1+ is bonded in a 2-coordinate geometry to one Na1+ and two O2- atoms. There are one shorter (2.53 Å) and one longer (2.64 Å) Na–O bond lengths. In the eighth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.15–2.48 Å. In the ninth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.57 Å. In the tenth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to one Cd2+ and four O2- atoms. The Na–Cd bond length is 2.49 Å. There are a spread of Na–O bond distances ranging from 2.05–2.40 Å. In the eleventh Na1+ site, Na1+ is bonded in a 5-coordinate geometry to one Cd2+ and four O2- atoms. The Na–Cd bond length is 2.35 Å. There are a spread of Na–O bond distances ranging from 1.93–2.52 Å. In the twelfth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 1.65–2.34 Å. In the thirteenth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.21–2.38 Å. In the fourteenth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to one Na1+ and three O2- atoms. The Na–Na bond length is 2.42 Å. There are a spread of Na–O bond distances ranging from 2.57–2.79 Å. In the fifteenth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to one Na1+, two Cd2+, and four O2- atoms. There are one shorter (2.50 Å) and one longer (2.57 Å) Na–Cd bond lengths. There are a spread of Na–O bond distances ranging from 2.50–2.88 Å. In the sixteenth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to one Cd2+ and two O2- atoms. The Na–Cd bond length is 2.16 Å. There are one shorter (2.15 Å) and one longer (2.18 Å) Na–O bond lengths. There are eight inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to three Na1+ and four O2- atoms. There are a spread of Cd–O bond distances ranging from 2.34–2.45 Å. In the second Cd2+ site, Cd2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Cd–O bond distances ranging from 1.79–2.45 Å. In the third Cd2+ site, Cd2+ is bonded in a 2-coordinate geometry to three O2- atoms. There are two shorter (2.01 Å) and one longer (2.43 Å) Cd–O bond lengths. In the fourth Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to three Na1+ and four O2- atoms. There are a spread of Cd–O bond distances ranging from 2.11–2.69 Å. In the fifth Cd2+ site, Cd2+ is bonded in a 3-coordinate geometry to one Na1+ and three O2- atoms. There are a spread of Cd–O bond distances ranging from 1.76–2.03 Å. In the sixth Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to one Na1+, two Cd2+, and four O2- atoms. There are one shorter (2.38 Å) and one longer (2.52 Å) Cd–Cd bond lengths. There are a spread of Cd–O bond distances ranging from 2.25–2.48 Å. In the seventh Cd2+ site, Cd2+ is bonded in a 2-coordinate geometry to one Cd2+ and four O2- atoms. There are a spread of Cd–O bond distances ranging from 1.81–2.56 Å. In the eighth Cd2+ site, Cd2+ is bonded in a 2-coordinate geometry to two Na1+, one Cd2+, and four O2- atoms. There are a spread of Cd–O bond distances ranging from 2.20–2.79 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Na1+ and one Cd2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Cd2+ atoms. In the third O2- site, O2- is bonded in a hexagonal planar geometry to four Na1+ and two Cd2+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and two Cd2+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and three Cd2+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Cd2+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and two Cd2+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to three Na1+ and three Cd2+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Cd2+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Cd2+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and two Cd2+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and two Cd2+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Cd2+ atoms. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Cd2+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted L-shaped geometry to three Na1+ and one Cd2+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to seven Na1+ and one Cd2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni11As8 by Materials Project

Ni11As8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are six inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to five As+2.75- atoms to form distorted NiAs5 trigonal bipyramids that share a cornercorner with one NiAs6 octahedra, corners with three equivalent NiAs5 square pyramids, corners with eleven NiAs5 trigonal bipyramids, an edgeedge with one NiAs5 square pyramid, edges with five NiAs5 trigonal bipyramids, and a faceface with one NiAs6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Ni–As bond distances ranging from 2.31–2.51 Å. In the second Ni2+ site, Ni2+ is bonded to five As+2.75- atoms to form distorted NiAs5 trigonal bipyramids that share corners with three equivalent NiAs6 octahedra, corners with three equivalent NiAs5 square pyramids, corners with eleven NiAs5 trigonal bipyramids, edges with five NiAs5 trigonal bipyramids, and a faceface with one NiAs5 square pyramid. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Ni–As bond distances ranging from 2.39–2.45 Å. In the third Ni2+ site, Ni2+ is bonded to five As+2.75- atoms to form distorted NiAs5 trigonal bipyramids that share corners with three equivalent NiAs6 octahedra, corners with three equivalent NiAs5 square pyramids, corners with eleven NiAs5 trigonal bipyramids, edges with five NiAs5 trigonal bipyramids, and a faceface with one NiAs5 square pyramid. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Ni–As bond distances ranging from 2.39–2.47 Å. In the fourth Ni2+ site, Ni2+ is bonded to five As+2.75- atoms to form NiAs5 square pyramids that share corners with four equivalent NiAs5 square pyramids, corners with twelve NiAs5 trigonal bipyramids, edges with two equivalent NiAs6 octahedra, edges with two NiAs5 trigonal bipyramids, and faces with two NiAs5 trigonal bipyramids. There are a spread of Ni–As bond distances ranging from 2.35–2.49 Å. In the fifth Ni2+ site, Ni2+ is bonded to five As+2.75- atoms to form distorted NiAs5 trigonal bipyramids that share a cornercorner with one NiAs6 octahedra, corners with three equivalent NiAs5 square pyramids, corners with eleven NiAs5 trigonal bipyramids, an edgeedge with one NiAs5 square pyramid, edges with five NiAs5 trigonal bipyramids, and a faceface with one NiAs6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Ni–As bond distances ranging from 2.31–2.50 Å. In the sixth Ni2+ site, Ni2+ is bonded to six As+2.75- atoms to form a mixture of corner, edge, and face-sharing NiAs6 octahedra. There are a spread of Ni–As bond distances ranging from 2.48–2.65 Å. There are five inequivalent As+2.75- sites. In the first As+2.75- site, As+2.75- is bonded in a 7-coordinate geometry to seven Ni2+ atoms. In the second As+2.75- site, As+2.75- is bonded in a 7-coordinate geometry to seven Ni2+ atoms. In the third As+2.75- site, As+2.75- is bonded in a distorted hexagonal pyramidal geometry to seven Ni2+ atoms. In the fourth As+2.75- site, As+2.75- is bonded in a 7-coordinate geometry to seven Ni2+ atoms. In the fifth As+2.75- site, As+2.75- is bonded in a 7-coordinate geometry to seven Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on MgCu2TeO12 by Materials Project

MgO6Cu2TeO6 crystallizes in the trigonal P-31m space group. The structure is two-dimensional and consists of one Cu2TeO6 sheet oriented in the (0, 0, 1) direction and one MgO6 sheet oriented in the (0, 0, 1) direction. In the Cu2TeO6 sheet, Cu is bonded to six equivalent O atoms to form CuO6 octahedra that share edges with three equivalent CuO6 octahedra and edges with three equivalent TeO6 octahedra. All Cu–O bond lengths are 2.08 Å. Te is bonded to six equivalent O atoms to form TeO6 octahedra that share edges with six equivalent CuO6 octahedra. All Te–O bond lengths are 1.97 Å. O is bonded in a distorted T-shaped geometry to two equivalent Cu and one Te atom. In the MgO6 sheet, Mg is bonded in a hexagonal planar geometry to six equivalent O atoms. All Mg–O bond lengths are 2.30 Å. O is bonded in a bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.29 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi16Pt11I6 by Materials Project

Pt11Bi16I6 crystallizes in the tetragonal P42_12 space group. The structure is three-dimensional. there are four inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a distorted octahedral geometry to four equivalent Pt2- and six Bi+1.75+ atoms. All Pt–Pt bond lengths are 3.22 Å. There are a spread of Pt–Bi bond distances ranging from 2.73–2.97 Å. In the second Pt2- site, Pt2- is bonded in a 10-coordinate geometry to four Pt2- and six Bi+1.75+ atoms. There are two shorter (2.87 Å) and two longer (2.96 Å) Pt–Pt bond lengths. There are a spread of Pt–Bi bond distances ranging from 2.84–3.05 Å. In the third Pt2- site, Pt2- is bonded in a 10-coordinate geometry to three Pt2- and seven Bi+1.75+ atoms. The Pt–Pt bond length is 2.91 Å. There are a spread of Pt–Bi bond distances ranging from 2.86–3.10 Å. In the fourth Pt2- site, Pt2- is bonded in a 10-coordinate geometry to four Pt2- and six Bi+1.75+ atoms. There are one shorter (2.78 Å) and one longer (2.90 Å) Pt–Pt bond lengths. There are a spread of Pt–Bi bond distances ranging from 2.83–3.06 Å. There are six inequivalent Bi+1.75+ sites. In the first Bi+1.75+ site, Bi+1.75+ is bonded in a square pyramidal geometry to one Pt2- and four equivalent I1- atoms. All Bi–I bond lengths are 3.15 Å. In the second Bi+1.75+ site, Bi+1.75+ is bonded in a 5-coordinate geometry to five Pt2- atoms. In the third Bi+1.75+ site, Bi+1.75+ is bonded in a distorted hexagonal planar geometry to four equivalent Pt2- and two equivalent I1- atoms. Both Bi–I bond lengths are 3.50 Å. In the fourth Bi+1.75+ site, Bi+1.75+ is bonded in a 7-coordinate geometry to five Pt2- and two equivalent I1- atoms. There are one shorter (3.65 Å) and one longer (3.77 Å) Bi–I bond lengths. In the fifth Bi+1.75+ site, Bi+1.75+ is bonded in a 7-coordinate geometry to four Pt2- and three I1- atoms. There are one shorter (3.66 Å) and two longer (3.80 Å) Bi–I bond lengths. In the sixth Bi+1.75+ site, Bi+1.75+ is bonded in a 7-coordinate geometry to five Pt2- and two equivalent I1- atoms. There are one shorter (3.70 Å) and one longer (3.73 Å) Bi–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Bi+1.75+ atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to seven Bi+1.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCeC2O6F by Materials Project

BaCe(CO3)2F crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Ba(C1O3)2 sheets oriented in the (0, 0, 1) direction and three BaCe2C2(O3F)2 sheets oriented in the (0, 0, 1) direction. In each Ba(C1O3)2 sheet, Ba2+ is bonded in an octahedral geometry to six O2- atoms. All Ba–O bond lengths are 2.65 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and one C4+ atom. In each BaCe2C2(O3F)2 sheet, Ba2+ is bonded in a hexagonal planar geometry to six F1- atoms. There are three shorter (3.30 Å) and three longer (3.31 Å) Ba–F bond lengths. There are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 3-coordinate geometry to three equivalent O2- and one F1- atom. All Ce–O bond lengths are 2.21 Å. The Ce–F bond length is 2.67 Å. In the second Ce3+ site, Ce3+ is bonded in a 3-coordinate geometry to three equivalent O2- and one F1- atom. All Ce–O bond lengths are 2.21 Å. The Ce–F bond length is 2.62 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.28 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.28 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ce3+, one C4+, and one F1- atom. The O–F bond length is 2.58 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ce3+, one C4+, and one F1- atom. The O–F bond length is 2.55 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 7-coordinate geometry to three equivalent Ba2+, one Ce3+, and three equivalent O2- atoms. In the second F1- site, F1- is bonded in a 7-coordinate geometry to three equivalent Ba2+, one Ce3+, and three equivalent O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag8GeTe6 by Materials Project

Ag8GeTe6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to four Ag1+ and two Te2- atoms. There are a spread of Ag–Ag bond distances ranging from 2.92–3.01 Å. There are one shorter (2.75 Å) and one longer (2.82 Å) Ag–Te bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+ and four Te2- atoms. The Ag–Ag bond length is 2.94 Å. There are a spread of Ag–Te bond distances ranging from 2.94–3.01 Å. In the third Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to two Ag1+ and four Te2- atoms. There are one shorter (2.89 Å) and one longer (3.20 Å) Ag–Ag bond lengths. There are a spread of Ag–Te bond distances ranging from 2.76–3.41 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to one Ag1+ and four Te2- atoms. There are a spread of Ag–Te bond distances ranging from 2.84–3.06 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to two Ag1+ and four Te2- atoms. There are one shorter (2.77 Å) and one longer (2.85 Å) Ag–Ag bond lengths. There are a spread of Ag–Te bond distances ranging from 2.83–3.02 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to four Ag1+ and five Te2- atoms. There are one shorter (2.82 Å) and one longer (2.89 Å) Ag–Ag bond lengths. There are a spread of Ag–Te bond distances ranging from 2.85–3.93 Å. In the seventh Ag1+ site, Ag1+ is bonded in a rectangular see-saw-like geometry to four Te2- atoms. There are a spread of Ag–Te bond distances ranging from 2.78–2.93 Å. In the eighth Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to three Ag1+ and four Te2- atoms. The Ag–Ag bond length is 2.97 Å. There are a spread of Ag–Te bond distances ranging from 2.78–3.08 Å. In the ninth Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to three Ag1+ and four Te2- atoms. The Ag–Ag bond length is 2.84 Å. There are a spread of Ag–Te bond distances ranging from 2.90–3.21 Å. In the tenth Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+ and four Te2- atoms. There are one shorter (2.88 Å) and one longer (3.14 Å) Ag–Ag bond lengths. There are a spread of Ag–Te bond distances ranging from 2.86–3.27 Å. In the eleventh Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to three Ag1+ and four Te2- atoms. There are one shorter (2.82 Å) and one longer (2.94 Å) Ag–Ag bond lengths. There are a spread of Ag–Te bond distances ranging from 2.84–3.22 Å. In the twelfth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+ and four Te2- atoms. There are a spread of Ag–Te bond distances ranging from 2.86–3.08 Å. In the thirteenth Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to four Ag1+ and five Te2- atoms. The Ag–Ag bond length is 2.81 Å. There are a spread of Ag–Te bond distances ranging from 2.81–3.94 Å. In the fourteenth Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to three Ag1+ and four Te2- atoms. The Ag–Ag bond length is 2.80 Å. There are a spread of Ag–Te bond distances ranging from 2.84–3.05 Å. In the fifteenth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to two Ag1+ and four Te2- atoms. There are a spread of Ag–Te bond distances ranging from 2.85–3.10 Å. In the sixteenth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to one Ag1+ and three Te2- atoms. There are a spread of Ag–Te bond distances ranging from 2.79–2.97 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four Te2- atoms. There are a spread of Ge–Te bond distances ranging from 2.53–2.66 Å. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four Te2- atoms. There are a spread of Ge–Te bond distances ranging from 2.58–2.63 Å. There are twelve inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 7-coordinate geometry to seven Ag1+ atoms. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to eight Ag1+ atoms. In the third Te2- site, Te2- is bonded in a 7-coordinate geometry to seven Ag1+ atoms. In the fourth Te2- site, Te2- is bonded in a distorted L-shaped geometry to one Ag1+ and one Ge4+ atom. In the fifth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Ag1+ and one Ge4+ atom. In the sixth Te2- site, Te2- is bonded in a distorted hexagonal bipyramidal geometry to eight Ag1+ atoms. In the seventh Te2- site, Te2- is bonded in a 5-coordinate geometry to five Ag1+ and one Ge4+ atom. In the eighth Te2- site, Te2- is bonded in a 6-coordinate geometry to five Ag1+ and one Ge4+ atom. In the ninth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Ag1+ and one Ge4+ atom. In the tenth Te2- site, Te2- is bonded in a 6-coordinate geometry to five Ag1+ and one Ge4+ atom. In the eleventh Te2- site, Te2- is bonded in a 5-coordinate geometry to four Ag1+ and one Ge4+ atom. In the twelfth Te2- site, Te2- is bonded in a 6-coordinate geometry to five Ag1+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li10Sn(PO6)2 by Materials Project

Li10Sn(PO6)2 crystallizes in the tetragonal P4_2mc space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.57 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent PO4 tetrahedra and edges with two equivalent PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.17–2.28 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent PO4 tetrahedra and edges with two equivalent SnO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.11–2.25 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.14 Å. Sn4+ is bonded to four O2- atoms to form SnO4 tetrahedra that share edges with two equivalent LiO6 octahedra. There is two shorter (1.97 Å) and two longer (1.99 Å) Sn–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share edges with two equivalent LiO6 octahedra. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–40°. There is two shorter (1.55 Å) and two longer (1.58 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted edge-sharing OLi3P trigonal pyramids. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Sn4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted hexagonal planar geometry to five Li1+ and one Sn4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe(NiAs)2 by Materials Project

Fe(NiAs)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five As3- atoms to form distorted FeAs5 trigonal bipyramids that share corners with four equivalent FeAs5 square pyramids, corners with six NiAs4 tetrahedra, edges with two equivalent FeAs5 square pyramids, and edges with six NiAs4 tetrahedra. There are one shorter (2.42 Å) and four longer (2.53 Å) Fe–As bond lengths. In the second Fe2+ site, Fe2+ is bonded to five As3- atoms to form distorted FeAs5 square pyramids that share corners with five equivalent FeAs5 square pyramids, corners with six NiAs4 tetrahedra, corners with two equivalent FeAs5 trigonal bipyramids, edges with six NiAs4 tetrahedra, and an edgeedge with one FeAs5 trigonal bipyramid. There are a spread of Fe–As bond distances ranging from 2.48–2.55 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with two equivalent FeAs5 square pyramids, corners with ten NiAs4 tetrahedra, a cornercorner with one FeAs5 trigonal bipyramid, edges with two equivalent FeAs5 square pyramids, edges with two equivalent NiAs4 tetrahedra, and an edgeedge with one FeAs5 trigonal bipyramid. There are a spread of Ni–As bond distances ranging from 2.28–2.33 Å. In the second Ni2+ site, Ni2+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with two equivalent FeAs5 square pyramids, corners with ten NiAs4 tetrahedra, a cornercorner with one FeAs5 trigonal bipyramid, edges with two equivalent FeAs5 square pyramids, edges with two NiAs4 tetrahedra, and an edgeedge with one FeAs5 trigonal bipyramid. There are a spread of Ni–As bond distances ranging from 2.29–2.33 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to two equivalent Fe2+ and six Ni2+ atoms. In the second As3- site, As3- is bonded in a 7-coordinate geometry to one Fe2+ and six Ni2+ atoms. In the third As3- site, As3- is bonded in a distorted hexagonal planar geometry to three Fe2+ and three Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3LiPb4 by Materials Project

K3LiPb4 crystallizes in the orthorhombic Cmcm space group. The structure is one-dimensional and consists of two K3LiPb4 ribbons oriented in the (0, 0, 1) direction. there are two inequivalent K sites. In the first K site, K is bonded in a bent 150 degrees geometry to two equivalent Pb atoms. Both K–Pb bond lengths are 3.74 Å. In the second K site, K is bonded in a 1-coordinate geometry to one Pb atom. The K–Pb bond length is 3.55 Å. Li is bonded in a distorted hexagonal planar geometry to six Pb atoms. There are two shorter (3.05 Å) and four longer (3.10 Å) Li–Pb bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 2-coordinate geometry to two equivalent Li atoms. In the second Pb site, Pb is bonded in a 3-coordinate geometry to two K and one Li atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on RbCrH12(SO4)2 by Materials Project

RbCrH12(SO4)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Rb–O bond lengths are 2.83 Å. Cr3+ is bonded in a hexagonal bipyramidal geometry to six equivalent H1+ and two equivalent O2- atoms. All Cr–H bond lengths are 1.62 Å. Both Cr–O bond lengths are 2.14 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Cr3+ atom. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.45 Å) H–O bond length. S is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All S–O bond lengths are 1.53 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one H1+, and one S atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and three equivalent H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeCoSn2 by Materials Project

FeCoSn2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted q6 geometry to two equivalent Fe, two equivalent Co, and six Sn atoms. Both Fe–Fe bond lengths are 2.58 Å. Both Fe–Co bond lengths are 2.68 Å. There are four shorter (2.65 Å) and two longer (2.68 Å) Fe–Sn bond lengths. In the second Fe site, Fe is bonded in a distorted q6 geometry to four Co and six Sn atoms. There are two shorter (2.58 Å) and two longer (2.66 Å) Fe–Co bond lengths. There are four shorter (2.65 Å) and two longer (2.69 Å) Fe–Sn bond lengths. In the third Fe site, Fe is bonded in a distorted q6 geometry to two equivalent Fe, two equivalent Co, and six Sn atoms. Both Fe–Co bond lengths are 2.68 Å. There are four shorter (2.65 Å) and two longer (2.68 Å) Fe–Sn bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 10-coordinate geometry to three Fe, one Co, and six Sn atoms. The Co–Co bond length is 2.69 Å. There are a spread of Co–Sn bond distances ranging from 2.58–2.65 Å. In the second Co site, Co is bonded in a 10-coordinate geometry to two equivalent Fe, two equivalent Co, and six Sn atoms. There are four shorter (2.65 Å) and two longer (2.66 Å) Co–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to two equivalent Fe and four Co atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to four Fe and two equivalent Co atoms. In the third Sn site, Sn is bonded in a hexagonal planar geometry to three Fe and three Co atoms.

36 MATERIALS SCIENCE↗