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DOE OSTI2020

Materials Data on Sr19In8N7 by Materials Project

Sr19In8N7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent Sr sites. In the first Sr site, Sr is bonded in a linear geometry to four In and two N atoms. There are one shorter (3.97 Å) and three longer (3.98 Å) Sr–In bond lengths. There are one shorter (2.51 Å) and one longer (2.63 Å) Sr–N bond lengths. In the second Sr site, Sr is bonded in an L-shaped geometry to four In and two N atoms. All Sr–In bond lengths are 3.75 Å. Both Sr–N bond lengths are 2.60 Å. In the third Sr site, Sr is bonded in an L-shaped geometry to four In and two N atoms. All Sr–In bond lengths are 3.75 Å. Both Sr–N bond lengths are 2.60 Å. In the fourth Sr site, Sr is bonded in a linear geometry to four In and two N atoms. There are one shorter (3.97 Å) and three longer (3.98 Å) Sr–In bond lengths. There are one shorter (2.51 Å) and one longer (2.63 Å) Sr–N bond lengths. In the fifth Sr site, Sr is bonded in an L-shaped geometry to four In and two N atoms. All Sr–In bond lengths are 3.75 Å. Both Sr–N bond lengths are 2.60 Å. In the sixth Sr site, Sr is bonded in a linear geometry to four In and two N atoms. There are one shorter (3.97 Å) and three longer (3.98 Å) Sr–In bond lengths. There are one shorter (2.51 Å) and one longer (2.63 Å) Sr–N bond lengths. In the seventh Sr site, Sr is bonded in an L-shaped geometry to four In and two N atoms. All Sr–In bond lengths are 3.75 Å. Both Sr–N bond lengths are 2.60 Å. In the eighth Sr site, Sr is bonded in an L-shaped geometry to four In and two N atoms. All Sr–In bond lengths are 3.75 Å. Both Sr–N bond lengths are 2.60 Å. In the ninth Sr site, Sr is bonded in an octahedral geometry to six N atoms. All Sr–N bond lengths are 2.74 Å. In the tenth Sr site, Sr is bonded in a linear geometry to four In and two N atoms. All Sr–In bond lengths are 3.98 Å. There are one shorter (2.51 Å) and one longer (2.63 Å) Sr–N bond lengths. In the eleventh Sr site, Sr is bonded in an L-shaped geometry to four In and two equivalent N atoms. All Sr–In bond lengths are 3.75 Å. Both Sr–N bond lengths are 2.60 Å. In the twelfth Sr site, Sr is bonded in an L-shaped geometry to four In and two equivalent N atoms. All Sr–In bond lengths are 3.75 Å. Both Sr–N bond lengths are 2.60 Å. There are six inequivalent In sites. In the first In site, In is bonded to nine Sr and three In atoms to form InSr9In3 cuboctahedra that share corners with three InSr9In3 cuboctahedra, corners with six NSr6 octahedra, edges with three equivalent InSr9In3 cuboctahedra, faces with six InSr9In3 cuboctahedra, and faces with four NSr6 octahedra. The corner-sharing octahedral tilt angles are 49°. All In–In bond lengths are 3.20 Å. In the second In site, In is bonded to nine Sr and three In atoms to form InSr9In3 cuboctahedra that share corners with three InSr9In3 cuboctahedra, corners with six NSr6 octahedra, edges with three equivalent InSr9In3 cuboctahedra, faces with six InSr9In3 cuboctahedra, and faces with four NSr6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two shorter (3.20 Å) and one longer (3.21 Å) In–In bond lengths. In the third In site, In is bonded to nine Sr and three In atoms to form InSr9In3 cuboctahedra that share corners with three InSr9In3 cuboctahedra, corners with six NSr6 octahedra, edges with three equivalent InSr9In3 cuboctahedra, faces with six InSr9In3 cuboctahedra, and faces with four NSr6 octahedra. The corner-sharing octahedral tilt angles are 49°. Both In–In bond lengths are 3.20 Å. In the fourth In site, In is bonded to nine Sr and three In atoms to form InSr9In3 cuboctahedra that share corners with three InSr9In3 cuboctahedra, corners with six NSr6 octahedra, edges with three equivalent InSr9In3 cuboctahedra, faces with six InSr9In3 cuboctahedra, and faces with four NSr6 octahedra. The corner-sharing octahedral tilt angles are 49°. Both In–In bond lengths are 3.20 Å. In the fifth In site, In is bonded to nine Sr and three In atoms to form InSr9In3 cuboctahedra that share corners with three InSr9In3 cuboctahedra, corners with six NSr6 octahedra, edges with three equivalent InSr9In3 cuboctahedra, faces with six InSr9In3 cuboctahedra, and faces with four NSr6 octahedra. The corner-sharing octahedral tilt angles are 49°. The In–In bond length is 3.20 Å. In the sixth In site, In is bonded to nine Sr and three In atoms to form InSr9In3 cuboctahedra that share corners with three InSr9In3 cuboctahedra, corners with six NSr6 octahedra, edges with three equivalent InSr9In3 cuboctahedra, faces with six InSr9In3 cuboctahedra, and faces with four NSr6 octahedra. The corner-sharing octahedral tilt angles are 49°. The In–In bond length is 3.20 Å. There are five inequivalent N sites. In the first N site, N is bonded to six Sr atoms to form NSr6 octahedra that share corners with eight InSr9In3 cuboctahedra, corners with two NSr6 octahedra, edges with four NSr6 octahedra, and faces with four InSr9In3 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the second N site, N is bonded to six Sr atoms to form NSr6 octahedra that share corners with eight InSr9In3 cuboctahedra, corners with two NSr6 octahedra, edges with four NSr6 octahedra, and faces with four InSr9In3 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the third N site, N is bonded to six Sr atoms to form NSr6 octahedra that share corners with eight InSr9In3 cuboctahedra, corners with two NSr6 octahedra, edges with four NSr6 octahedra, and faces with four InSr9In3 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth N site, N is bonded to six Sr atoms to form NSr6 octahedra that share corners with eight InSr9In3 cuboctahedra, corners with two NSr6 octahedra, edges with four NSr6 octahedra, and faces with four InSr9In3 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth N site, N is bonded to six Sr atoms to form NSr6 octahedra that share corners with six NSr6 octahedra and faces with eight InSr9In3 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3H5Pd by Materials Project

K3PdH5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a linear geometry to two equivalent H1- atoms. Both K–H bond lengths are 2.94 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight H1- atoms. There are a spread of K–H bond distances ranging from 2.71–2.87 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent H1- atoms. All Pd–H bond lengths are 1.66 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to six K1+ atoms to form corner-sharing HK6 octahedra. The corner-sharing octahedra tilt angles range from 0–31°. In the second H1- site, H1- is bonded in a rectangular see-saw-like geometry to three equivalent K1+ and one Pd2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3H5Pt by Materials Project

K3PtH5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a linear geometry to two equivalent H+0.20- atoms. Both K–H bond lengths are 2.89 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight H+0.20- atoms. There are a spread of K–H bond distances ranging from 2.72–2.87 Å. Pt2- is bonded in a square co-planar geometry to four equivalent H+0.20- atoms. All Pt–H bond lengths are 1.66 Å. There are two inequivalent H+0.20- sites. In the first H+0.20- site, H+0.20- is bonded to six K1+ atoms to form corner-sharing HK6 octahedra. The corner-sharing octahedra tilt angles range from 0–29°. In the second H+0.20- site, H+0.20- is bonded in a rectangular see-saw-like geometry to three equivalent K1+ and one Pt2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3H5Pt by Materials Project

Rb3PtH5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a linear geometry to two equivalent H+0.20- atoms. Both Rb–H bond lengths are 3.02 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight H+0.20- atoms. There are a spread of Rb–H bond distances ranging from 2.87–3.01 Å. Pt2- is bonded in a square co-planar geometry to four equivalent H+0.20- atoms. All Pt–H bond lengths are 1.67 Å. There are two inequivalent H+0.20- sites. In the first H+0.20- site, H+0.20- is bonded to six Rb1+ atoms to form corner-sharing HRb6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. In the second H+0.20- site, H+0.20- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Rb1+ and one Pt2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3H5Pt by Materials Project

Cs3PtH5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a linear geometry to two equivalent H+0.20- atoms. Both Cs–H bond lengths are 3.10 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight H+0.20- atoms. There are a spread of Cs–H bond distances ranging from 3.06–3.20 Å. Pt2- is bonded in a square co-planar geometry to four equivalent H+0.20- atoms. All Pt–H bond lengths are 1.66 Å. There are two inequivalent H+0.20- sites. In the first H+0.20- site, H+0.20- is bonded to six Cs1+ atoms to form corner-sharing HCs6 octahedra. The corner-sharing octahedra tilt angles range from 0–29°. In the second H+0.20- site, H+0.20- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cs1+ and one Pt2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3H5Pd by Materials Project

Cs3PdH5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a linear geometry to two equivalent H1- atoms. Both Cs–H bond lengths are 3.16 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight H1- atoms. There are a spread of Cs–H bond distances ranging from 3.05–3.23 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent H1- atoms. All Pd–H bond lengths are 1.67 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to six Cs1+ atoms to form corner-sharing HCs6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. In the second H1- site, H1- is bonded in a rectangular see-saw-like geometry to three equivalent Cs1+ and one Pd2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3H5Pd by Materials Project

Rb3PdH5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a linear geometry to two equivalent H1- atoms. Both Rb–H bond lengths are 3.05 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight H1- atoms. There are a spread of Rb–H bond distances ranging from 2.86–3.04 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent H1- atoms. All Pd–H bond lengths are 1.67 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to six Rb1+ atoms to form corner-sharing HRb6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. In the second H1- site, H1- is bonded in a rectangular see-saw-like geometry to three equivalent Rb1+ and one Pd2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3MnH5 by Materials Project

Rb3MnH5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a linear geometry to two equivalent H1- atoms. Both Rb–H bond lengths are 3.02 Å. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to eight H1- atoms. There are a spread of Rb–H bond distances ranging from 2.91–3.21 Å. Mn2+ is bonded in a tetrahedral geometry to four equivalent H1- atoms. All Mn–H bond lengths are 1.76 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one Mn2+ atom. In the second H1- site, H1- is bonded to six Rb1+ atoms to form corner-sharing HRb6 octahedra. The corner-sharing octahedra tilt angles range from 0–29°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3MnH5 by Materials Project

Cs3MnH5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a linear geometry to two equivalent H1- atoms. Both Cs–H bond lengths are 3.16 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight H1- atoms. There are a spread of Cs–H bond distances ranging from 3.09–3.35 Å. Mn2+ is bonded in a tetrahedral geometry to four equivalent H1- atoms. All Mn–H bond lengths are 1.78 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Mn2+ atom. In the second H1- site, H1- is bonded to six Cs1+ atoms to form corner-sharing HCs6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb3S2XeN(O2F9)2 by Materials Project

XeSb3NS2(O2F9)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four XeSb3NS2(O2F9)2 clusters. Xe is bonded in a linear geometry to one N and one F atom. The Xe–N bond length is 2.13 Å. The Xe–F bond length is 2.44 Å. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Sb–F bond distances ranging from 1.88–2.10 Å. In the second Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Sb–F bond distances ranging from 1.88–2.15 Å. In the third Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Sb–F bond distances ranging from 1.88–2.04 Å. N is bonded in a trigonal planar geometry to one Xe and two S atoms. There is one shorter (1.69 Å) and one longer (1.73 Å) N–S bond length. There are two inequivalent S sites. In the first S site, S is bonded to one N, two O, and one F atom to form distorted corner-sharing SNO2F tetrahedra. Both S–O bond lengths are 1.42 Å. The S–F bond length is 1.58 Å. In the second S site, S is bonded to one N, two O, and one F atom to form corner-sharing SNO2F tetrahedra. There is one shorter (1.42 Å) and one longer (1.43 Å) S–O bond length. The S–F bond length is 1.57 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a single-bond geometry to one S atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom. There are eighteen inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventh F site, F is bonded in a single-bond geometry to one Sb atom. In the eighth F site, F is bonded in a bent 150 degrees geometry to two Sb atoms. In the ninth F site, F is bonded in a bent 150 degrees geometry to two Sb atoms. In the tenth F site, F is bonded in a single-bond geometry to one Sb atom. In the eleventh F site, F is bonded in a single-bond geometry to one Sb atom. In the twelfth F site, F is bonded in a single-bond geometry to one S atom. In the thirteenth F site, F is bonded in a single-bond geometry to one S atom. In the fourteenth F site, F is bonded in a distorted linear geometry to one Xe and one Sb atom. In the fifteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventeenth F site, F is bonded in a single-bond geometry to one Sb atom. In the eighteenth F site, F is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2U2O3 by Materials Project

Ba2U2O3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a linear geometry to two O atoms. There are one shorter (2.75 Å) and one longer (2.86 Å) Ba–O bond lengths. In the second Ba site, Ba is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Ba–O bond distances ranging from 2.80–2.97 Å. There are two inequivalent U sites. In the first U site, U is bonded in a T-shaped geometry to three O atoms. All U–O bond lengths are 2.16 Å. In the second U site, U is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are one shorter (2.16 Å) and two longer (2.18 Å) U–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded to two Ba and two equivalent U atoms to form a mixture of distorted edge and corner-sharing OBa2U2 trigonal pyramids. In the second O site, O is bonded to two equivalent Ba and two U atoms to form a mixture of distorted edge and corner-sharing OBa2U2 tetrahedra. In the third O site, O is bonded to two Ba and two equivalent U atoms to form distorted corner-sharing OBa2U2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li49Cu8N19 by Materials Project

Li49Cu8N19 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are fifteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.88 Å) and one longer (1.89 Å) Li–N bond length. In the second Li1+ site, Li1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.86 Å) and one longer (1.90 Å) Li–N bond length. In the third Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.13 Å. In the fourth Li1+ site, Li1+ is bonded in a linear geometry to two N3- atoms. Both Li–N bond lengths are 1.88 Å. In the fifth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.13 Å. In the sixth Li1+ site, Li1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.87 Å) and one longer (1.88 Å) Li–N bond length. In the seventh Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.12 Å. In the eighth Li1+ site, Li1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.87 Å) and one longer (1.88 Å) Li–N bond length. In the ninth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.12 Å. In the tenth Li1+ site, Li1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Li–N bond lengths are 1.89 Å. In the eleventh Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.12 Å. In the twelfth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.12 Å. In the thirteenth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.12 Å. In the fourteenth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.12 Å. In the fifteenth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.12 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. Both Cu–N bond lengths are 1.87 Å. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.87 Å) and one longer (1.88 Å) Cu–N bond length. In the third Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. Both Cu–N bond lengths are 1.88 Å. In the fourth Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. Both Cu–N bond lengths are 1.88 Å. There are ten inequivalent N3- sites. In the first N3- site, N3- is bonded to seven Li1+ and one Cu1+ atom to form NLi7Cu hexagonal bipyramids that share corners with two NLi6Cu2 hexagonal bipyramids and edges with six equivalent NLi7Cu hexagonal bipyramids. In the second N3- site, N3- is bonded to seven Li1+ and one Cu1+ atom to form a mixture of edge and corner-sharing NLi7Cu hexagonal bipyramids. In the third N3- site, N3- is bonded to seven Li1+ and one Cu1+ atom to form a mixture of edge and corner-sharing NLi7Cu hexagonal bipyramids. In the fourth N3- site, N3- is bonded to eight Li1+ atoms to form a mixture of edge and corner-sharing NLi8 hexagonal bipyramids. In the fifth N3- site, N3- is bonded to eight Li1+ atoms to form a mixture of edge and corner-sharing NLi8 hexagonal bipyramids. In the sixth N3- site, N3- is bonded to eight Li1+ atoms to form a mixture of edge and corner-sharing NLi8 hexagonal bipyramids. In the seventh N3- site, N3- is bonded to six equivalent Li1+ and two Cu1+ atoms to form a mixture of edge and corner-sharing NLi6Cu2 hexagonal bipyramids. In the eighth N3- site, N3- is bonded to six equivalent Li1+ and two Cu1+ atoms to form a mixture of edge and corner-sharing NLi6Cu2 hexagonal bipyramids. In the ninth N3- site, N3- is bonded to six equivalent Li1+ and two equivalent Cu1+ atoms to form a mixture of edge and corner-sharing NLi6Cu2 hexagonal bipyramids. All N–Li bond lengths are 2.12 Å. In the tenth N3- site, N3- is bonded to eight Li1+ atoms to form NLi8 hexagonal bipyramids that share corners with two NLi7Cu hexagonal bipyramids and edges with six equivalent NLi8 hexagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb16N9 by Materials Project

Nb16N9 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are eight inequivalent Nb sites. In the first Nb site, Nb is bonded in a linear geometry to two N atoms. Both Nb–N bond lengths are 2.22 Å. In the second Nb site, Nb is bonded to five N atoms to form corner-sharing NbN5 square pyramids. There are a spread of Nb–N bond distances ranging from 2.16–2.18 Å. In the third Nb site, Nb is bonded in a linear geometry to two N atoms. Both Nb–N bond lengths are 2.21 Å. In the fourth Nb site, Nb is bonded in a square co-planar geometry to four N atoms. There are two shorter (2.16 Å) and two longer (2.19 Å) Nb–N bond lengths. In the fifth Nb site, Nb is bonded in a T-shaped geometry to three N atoms. There are one shorter (2.21 Å) and two longer (2.23 Å) Nb–N bond lengths. In the sixth Nb site, Nb is bonded in a rectangular see-saw-like geometry to four N atoms. There are a spread of Nb–N bond distances ranging from 2.16–2.19 Å. In the seventh Nb site, Nb is bonded in a square co-planar geometry to four N atoms. All Nb–N bond lengths are 2.18 Å. In the eighth Nb site, Nb is bonded in a T-shaped geometry to three N atoms. There are one shorter (2.21 Å) and two longer (2.23 Å) Nb–N bond lengths. There are five inequivalent N sites. In the first N site, N is bonded to six Nb atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the second N site, N is bonded to six Nb atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the third N site, N is bonded to six Nb atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the fourth N site, N is bonded to six Nb atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the fifth N site, N is bonded to six Nb atoms to form edge-sharing NNb6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag2O by Materials Project

Ag2O crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.13 Å. In the second Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.12 Å. In the third Ag1+ site, Ag1+ is bonded to four equivalent O2- atoms to form distorted edge-sharing AgO4 tetrahedra. All Ag–O bond lengths are 2.43 Å. O2- is bonded in a 5-coordinate geometry to five Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5CuSO2 by Materials Project

Li5CuSO2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a linear geometry to four equivalent S2- and two equivalent O2- atoms. All Li–S bond lengths are 2.73 Å. Both Li–O bond lengths are 2.05 Å. In the second Li1+ site, Li1+ is bonded in a distorted bent 150 degrees geometry to two equivalent S2- and two equivalent O2- atoms. Both Li–S bond lengths are 2.59 Å. Both Li–O bond lengths are 1.96 Å. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.82 Å. S2- is bonded to twelve Li1+ atoms to form SLi12 cuboctahedra that share corners with four equivalent SLi12 cuboctahedra, faces with four equivalent SLi12 cuboctahedra, and faces with eight equivalent OLi5Cu octahedra. O2- is bonded to five Li1+ and one Cu1+ atom to form OLi5Cu octahedra that share corners with six equivalent OLi5Cu octahedra and faces with four equivalent SLi12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–19°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2BiO3 by Materials Project

Li2BiO3 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a linear geometry to two equivalent O atoms. Both Li–O bond lengths are 1.88 Å. In the second Li site, Li is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.93 Å) and one longer (1.95 Å) Li–O bond length. Bi is bonded to six O atoms to form a mixture of corner and edge-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Bi–O bond distances ranging from 2.22–2.30 Å. There are two inequivalent O sites. In the first O site, O is bonded to two Li and two equivalent Bi atoms to form a mixture of corner and edge-sharing OLi2Bi2 tetrahedra. In the second O site, O is bonded in a distorted trigonal planar geometry to one Li and two equivalent Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3IO by Materials Project

Na3OI crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a linear geometry to two O2- and four I1- atoms. There are one shorter (2.29 Å) and one longer (2.35 Å) Na–O bond lengths. There are a spread of Na–I bond distances ranging from 3.41–3.56 Å. In the second Na1+ site, Na1+ is bonded in a linear geometry to two O2- and four I1- atoms. There are one shorter (2.29 Å) and one longer (2.35 Å) Na–O bond lengths. There are a spread of Na–I bond distances ranging from 3.41–3.56 Å. In the third Na1+ site, Na1+ is bonded in a distorted L-shaped geometry to two O2- and four I1- atoms. Both Na–O bond lengths are 2.33 Å. There are a spread of Na–I bond distances ranging from 3.39–3.42 Å. In the fourth Na1+ site, Na1+ is bonded in a linear geometry to two O2- and four I1- atoms. There are one shorter (2.29 Å) and one longer (2.35 Å) Na–O bond lengths. There are a spread of Na–I bond distances ranging from 3.42–3.55 Å. In the fifth Na1+ site, Na1+ is bonded in a linear geometry to two O2- and four I1- atoms. There are one shorter (2.29 Å) and one longer (2.35 Å) Na–O bond lengths. There are a spread of Na–I bond distances ranging from 3.42–3.56 Å. In the sixth Na1+ site, Na1+ is bonded in a distorted L-shaped geometry to two O2- and four I1- atoms. Both Na–O bond lengths are 2.33 Å. There are a spread of Na–I bond distances ranging from 3.39–3.42 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to six Na1+ atoms to form ONa6 octahedra that share corners with three equivalent INa12 cuboctahedra, corners with three equivalent ONa6 octahedra, faces with seven INa12 cuboctahedra, and a faceface with one ONa6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the second O2- site, O2- is bonded to six Na1+ atoms to form ONa6 octahedra that share corners with six equivalent ONa6 octahedra and faces with eight INa12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. In the third O2- site, O2- is bonded to six Na1+ atoms to form ONa6 octahedra that share corners with six equivalent ONa6 octahedra and faces with eight INa12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. In the fourth O2- site, O2- is bonded to six Na1+ atoms to form ONa6 octahedra that share corners with three equivalent INa12 cuboctahedra, corners with three equivalent ONa6 octahedra, faces with seven INa12 cuboctahedra, and a faceface with one ONa6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded to twelve Na1+ atoms to form INa12 cuboctahedra that share corners with nine INa12 cuboctahedra, corners with three equivalent ONa6 octahedra, faces with seven INa12 cuboctahedra, and faces with seven ONa6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second I1- site, I1- is bonded to twelve Na1+ atoms to form INa12 cuboctahedra that share corners with twelve INa12 cuboctahedra, faces with six INa12 cuboctahedra, and faces with eight ONa6 octahedra. In the third I1- site, I1- is bonded to twelve Na1+ atoms to form INa12 cuboctahedra that share corners with nine INa12 cuboctahedra, corners with three equivalent ONa6 octahedra, faces with seven INa12 cuboctahedra, and faces with seven ONa6 octahedra. The corner-sharing octahedral tilt angles are 2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8Bi4H2O by Materials Project

Ba8Bi4H2O crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a linear geometry to four equivalent Bi and two equivalent O atoms. All Ba–Bi bond lengths are 3.73 Å. Both Ba–O bond lengths are 2.66 Å. In the second Ba site, Ba is bonded in a 6-coordinate geometry to five Bi and one O atom. There are one shorter (3.69 Å) and four longer (3.81 Å) Ba–Bi bond lengths. The Ba–O bond length is 3.26 Å. In the third Ba site, Ba is bonded in a 1-coordinate geometry to five Bi and one H atom. There are one shorter (3.58 Å) and four longer (3.83 Å) Ba–Bi bond lengths. The Ba–H bond length is 2.67 Å. In the fourth Ba site, Ba is bonded in a 4-coordinate geometry to four equivalent Bi and four equivalent H atoms. All Ba–Bi bond lengths are 3.80 Å. All Ba–H bond lengths are 2.78 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to nine Ba atoms. In the second Bi site, Bi is bonded in a 9-coordinate geometry to nine Ba atoms. H is bonded to five Ba atoms to form a mixture of distorted edge and corner-sharing HBa5 trigonal bipyramids. O is bonded to six Ba atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗