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DOE OSTI2020

Materials Data on BiH14C4S8N5O by Materials Project

C4BiH8(NS2)4NH4H2O crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonium molecules, four water molecules, and four C4BiH8(NS2)4 clusters. In each C4BiH8(NS2)4 cluster, there are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to one N3- and two S2- atoms. The C–N bond length is 1.34 Å. There is one shorter (1.71 Å) and one longer (1.72 Å) C–S bond length. In the second C4+ site, C4+ is bonded in a distorted trigonal planar geometry to one N3- and two S2- atoms. The C–N bond length is 1.34 Å. Both C–S bond lengths are 1.72 Å. In the third C4+ site, C4+ is bonded in a distorted trigonal planar geometry to one N3- and two S2- atoms. The C–N bond length is 1.33 Å. Both C–S bond lengths are 1.72 Å. In the fourth C4+ site, C4+ is bonded in a distorted trigonal planar geometry to one N3- and two S2- atoms. The C–N bond length is 1.33 Å. Both C–S bond lengths are 1.72 Å. Bi3+ is bonded in a distorted hexagonal bipyramidal geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.81–3.06 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two equivalent H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one C4+ and one Bi3+ atom. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to one C4+ and one Bi3+ atom. In the third S2- site, S2- is bonded in a distorted L-shaped geometry to one C4+ and one Bi3+ atom. In the fourth S2- site, S2- is bonded in an L-shaped geometry to one C4+ and one Bi3+ atom. In the fifth S2- site, S2- is bonded in an L-shaped geometry to one C4+ and one Bi3+ atom. In the sixth S2- site, S2- is bonded in a distorted L-shaped geometry to one C4+ and one Bi3+ atom. In the seventh S2- site, S2- is bonded in an L-shaped geometry to one C4+ and one Bi3+ atom. In the eighth S2- site, S2- is bonded in a distorted L-shaped geometry to one C4+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Si5Ni3 by Materials Project

Tb2Ni3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Tb3+ is bonded in a 10-coordinate geometry to ten Si+2.40- atoms. There are a spread of Tb–Si bond distances ranging from 2.87–3.11 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are a spread of Ni–Si bond distances ranging from 2.28–2.32 Å. In the second Ni2+ site, Ni2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are four shorter (2.36 Å) and two longer (2.61 Å) Ni–Si bond lengths. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to four equivalent Tb3+ and four equivalent Ni2+ atoms. In the second Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to four equivalent Tb3+, three Ni2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.47 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Tb3+, three Ni2+, and two equivalent Si+2.40- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Si5Ni3 by Materials Project

Dy2Ni3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Dy3+ is bonded in a 10-coordinate geometry to ten Si+2.40- atoms. There are a spread of Dy–Si bond distances ranging from 2.86–3.11 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are a spread of Ni–Si bond distances ranging from 2.27–2.32 Å. In the second Ni2+ site, Ni2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are four shorter (2.36 Å) and two longer (2.60 Å) Ni–Si bond lengths. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to four equivalent Dy3+ and four equivalent Ni2+ atoms. In the second Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to four equivalent Dy3+, three Ni2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.47 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Dy3+, three Ni2+, and two equivalent Si+2.40- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Si5Ni3 by Materials Project

Ho2Ni3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Ho3+ is bonded in a 10-coordinate geometry to ten Si+2.40- atoms. There are a spread of Ho–Si bond distances ranging from 2.85–3.10 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are a spread of Ni–Si bond distances ranging from 2.26–2.32 Å. In the second Ni2+ site, Ni2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are four shorter (2.35 Å) and two longer (2.59 Å) Ni–Si bond lengths. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to four equivalent Ho3+ and four equivalent Ni2+ atoms. In the second Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to four equivalent Ho3+, three Ni2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.47 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Ho3+, three Ni2+, and two equivalent Si+2.40- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Co3Si5 by Materials Project

Dy2Co3Si5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Dy3+ is bonded in a 10-coordinate geometry to ten Si+2.40- atoms. There are a spread of Dy–Si bond distances ranging from 2.86–3.15 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are a spread of Co–Si bond distances ranging from 2.27–2.36 Å. In the second Co2+ site, Co2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are a spread of Co–Si bond distances ranging from 2.34–2.66 Å. There are four inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to four equivalent Dy3+, three Co2+, and four Si+2.40- atoms. There are two shorter (2.51 Å) and two longer (2.75 Å) Si–Si bond lengths. In the second Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to four equivalent Dy3+ and four equivalent Co2+ atoms. In the third Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to four equivalent Dy3+, three Co2+, and four Si+2.40- atoms. Both Si–Si bond lengths are 2.48 Å. In the fourth Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Dy3+, three Co2+, and two Si+2.40- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Si5Ni3 by Materials Project

Y2Ni3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Y3+ is bonded in a 10-coordinate geometry to ten Si+2.40- atoms. There are a spread of Y–Si bond distances ranging from 2.86–3.11 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are a spread of Ni–Si bond distances ranging from 2.28–2.32 Å. In the second Ni2+ site, Ni2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are four shorter (2.36 Å) and two longer (2.60 Å) Ni–Si bond lengths. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to four equivalent Y3+ and four equivalent Ni2+ atoms. In the second Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to four equivalent Y3+, three Ni2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.47 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Y3+, three Ni2+, and two equivalent Si+2.40- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2Se by Materials Project

Nb2Se crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Nb2Se sheet oriented in the (0, 0, 1) direction. there are four inequivalent Nb sites. In the first Nb site, Nb is bonded in a 3-coordinate geometry to three Se atoms. There are two shorter (2.73 Å) and one longer (2.83 Å) Nb–Se bond lengths. In the second Nb site, Nb is bonded to five Se atoms to form distorted edge-sharing NbSe5 trigonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.65–2.72 Å. In the third Nb site, Nb is bonded in a 2-coordinate geometry to two Se atoms. There are one shorter (2.83 Å) and one longer (2.93 Å) Nb–Se bond lengths. In the fourth Nb site, Nb is bonded in a distorted L-shaped geometry to two equivalent Se atoms. Both Nb–Se bond lengths are 2.65 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a distorted hexagonal planar geometry to six Nb atoms. In the second Se site, Se is bonded in a 6-coordinate geometry to six Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag2WO4 by Materials Project

Ag2WO4 crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. there are three inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.82–2.21 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.83–2.21 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.83–2.15 Å. There are six 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 2.10 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.31 Å) and two longer (2.38 Å) Ag–O bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.32 Å) and two longer (2.37 Å) Ag–O bond lengths. In the fourth Ag1+ site, Ag1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.30–2.73 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.36–2.94 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.36–2.95 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three W6+ and one Ag1+ atom to form a mixture of distorted edge and corner-sharing OAgW3 tetrahedra. In the second O2- site, O2- is bonded in a distorted linear geometry to one W6+ and three Ag1+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one W6+ and three Ag1+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one W6+ and three Ag1+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two W6+ and two Ag1+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two W6+ and two Ag1+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one W6+ and three Ag1+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one W6+ and three Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Si5Ru3 by Materials Project

Sm2Ru3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Sm3+ is bonded in a 5-coordinate geometry to nine Si+2.40- atoms. There are a spread of Sm–Si bond distances ranging from 2.82–3.40 Å. There are two inequivalent Ru2+ sites. In the first Ru2+ site, Ru2+ is bonded in a 6-coordinate geometry to six Si+2.40- atoms. There are a spread of Ru–Si bond distances ranging from 2.34–2.67 Å. In the second Ru2+ site, Ru2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are two shorter (2.32 Å) and four longer (2.62 Å) Ru–Si bond lengths. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 6-coordinate geometry to three equivalent Sm3+, three Ru2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.65 Å. In the second Si+2.40- site, Si+2.40- is bonded to four equivalent Sm3+, four Ru2+, and four Si+2.40- atoms to form a mixture of distorted corner, edge, and face-sharing SiSm4Si4Ru4 cuboctahedra. Both Si–Si bond lengths are 2.84 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Sm3+ and four equivalent Ru2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B by Materials Project

B crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are fourteen inequivalent B sites. In the first B site, B is bonded in a 5-coordinate geometry to five B atoms. There are a spread of B–B bond distances ranging from 1.65–1.86 Å. In the second B site, B is bonded in a 7-coordinate geometry to seven B atoms. There are a spread of B–B bond distances ranging from 1.73–2.14 Å. In the third B site, B is bonded in a 5-coordinate geometry to five B atoms. There is two shorter (1.68 Å) and two longer (1.96 Å) B–B bond length. In the fourth B site, B is bonded in a 6-coordinate geometry to five B atoms. There are a spread of B–B bond distances ranging from 1.72–1.95 Å. In the fifth B site, B is bonded in a 7-coordinate geometry to seven B atoms. There are a spread of B–B bond distances ranging from 1.70–1.89 Å. In the sixth B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.80 Å) and two longer (1.87 Å) B–B bond length. In the seventh B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.75–2.03 Å. In the eighth B site, B is bonded in a 7-coordinate geometry to seven B atoms. The B–B bond length is 1.73 Å. In the ninth B site, B is bonded in a 6-coordinate geometry to six B atoms. There is two shorter (1.70 Å) and one longer (1.77 Å) B–B bond length. In the tenth B site, B is bonded in a distorted hexagonal planar geometry to six B atoms. Both B–B bond lengths are 1.80 Å. In the eleventh B site, B is bonded in a 5-coordinate geometry to five B atoms. There are a spread of B–B bond distances ranging from 1.65–1.73 Å. In the twelfth B site, B is bonded in a 7-coordinate geometry to seven B atoms. The B–B bond length is 2.04 Å. In the thirteenth B site, B is bonded in a 8-coordinate geometry to eight B atoms. In the fourteenth B site, B is bonded in a 7-coordinate geometry to seven B atoms. Both B–B bond lengths are 1.75 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6TlSb4 by Materials Project

Na6TlSb4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four Sb+1.75- atoms. There are a spread of Na–Sb bond distances ranging from 3.16–3.58 Å. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six Sb+1.75- atoms. There are a spread of Na–Sb bond distances ranging from 3.25–3.43 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to one Tl1+ and five Sb+1.75- atoms. The Na–Tl bond length is 3.30 Å. There are a spread of Na–Sb bond distances ranging from 3.21–3.57 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to one Tl1+ and five Sb+1.75- atoms. The Na–Tl bond length is 3.44 Å. There are a spread of Na–Sb bond distances ranging from 3.26–3.49 Å. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Sb+1.75- atoms. There are a spread of Na–Sb bond distances ranging from 3.15–3.56 Å. In the sixth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to one Tl1+ and five Sb+1.75- atoms. The Na–Tl bond length is 3.23 Å. There are a spread of Na–Sb bond distances ranging from 3.23–3.79 Å. Tl1+ is bonded in a 7-coordinate geometry to three Na1+, one Tl1+, and four Sb+1.75- atoms. The Tl–Tl bond length is 3.07 Å. There are a spread of Tl–Sb bond distances ranging from 3.11–3.60 Å. There are four inequivalent Sb+1.75- sites. In the first Sb+1.75- site, Sb+1.75- is bonded in a 10-coordinate geometry to eight Na1+, one Tl1+, and one Sb+1.75- atom. The Sb–Sb bond length is 3.25 Å. In the second Sb+1.75- site, Sb+1.75- is bonded in a 6-coordinate geometry to seven Na1+, one Tl1+, and three Sb+1.75- atoms. There are one shorter (3.00 Å) and one longer (3.20 Å) Sb–Sb bond lengths. In the third Sb+1.75- site, Sb+1.75- is bonded in a 10-coordinate geometry to eight Na1+, one Tl1+, and one Sb+1.75- atom. In the fourth Sb+1.75- site, Sb+1.75- is bonded in a 10-coordinate geometry to eight Na1+, one Tl1+, and one Sb+1.75- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K6PdSe20 by Materials Project

K6PdSe20 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se+0.50- atoms. There are a spread of K–Se bond distances ranging from 3.39–3.69 Å. In the second K1+ site, K1+ is bonded in a distorted hexagonal bipyramidal geometry to eight Se+0.50- atoms. There are a spread of K–Se bond distances ranging from 3.36–3.54 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se+0.50- atoms. There are a spread of K–Se bond distances ranging from 3.36–3.68 Å. In the fourth K1+ site, K1+ is bonded in a 4-coordinate geometry to eight Se+0.50- atoms. There are a spread of K–Se bond distances ranging from 3.35–3.98 Å. In the fifth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten Se+0.50- atoms. There are a spread of K–Se bond distances ranging from 3.42–3.88 Å. Pd4+ is bonded in a square co-planar geometry to four Se+0.50- atoms. There are two shorter (2.47 Å) and two longer (2.49 Å) Pd–Se bond lengths. There are ten inequivalent Se+0.50- sites. In the first Se+0.50- site, Se+0.50- is bonded in a 5-coordinate geometry to four K1+ and two Se+0.50- atoms. There are one shorter (2.36 Å) and one longer (3.80 Å) Se–Se bond lengths. In the second Se+0.50- site, Se+0.50- is bonded in a 4-coordinate geometry to two K1+ and three Se+0.50- atoms. There are a spread of Se–Se bond distances ranging from 2.37–3.77 Å. In the third Se+0.50- site, Se+0.50- is bonded in a 4-coordinate geometry to two K1+, one Pd4+, and one Se+0.50- atom. The Se–Se bond length is 2.38 Å. In the fourth Se+0.50- site, Se+0.50- is bonded in a 5-coordinate geometry to four K1+ and one Se+0.50- atom. In the fifth Se+0.50- site, Se+0.50- is bonded in a 1-coordinate geometry to two K1+, one Pd4+, and two Se+0.50- atoms. There are one shorter (2.36 Å) and one longer (3.26 Å) Se–Se bond lengths. In the sixth Se+0.50- site, Se+0.50- is bonded in a 4-coordinate geometry to two K1+ and three Se+0.50- atoms. There are a spread of Se–Se bond distances ranging from 2.37–3.65 Å. In the seventh Se+0.50- site, Se+0.50- is bonded in a distorted water-like geometry to two Se+0.50- atoms. In the eighth Se+0.50- site, Se+0.50- is bonded in a 3-coordinate geometry to one K1+ and six Se+0.50- atoms. The Se–Se bond length is 2.42 Å. In the ninth Se+0.50- site, Se+0.50- is bonded in a 4-coordinate geometry to two K1+ and two Se+0.50- atoms. In the tenth Se+0.50- site, Se+0.50- is bonded in a 5-coordinate geometry to three K1+ and two Se+0.50- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La10(B3C4)3 by Materials Project

La10B9C12 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to six C+3.75- atoms. There are a spread of La–C bond distances ranging from 2.61–3.03 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six C+3.75- atoms. There are a spread of La–C bond distances ranging from 2.66–3.08 Å. In the third La3+ site, La3+ is bonded in a distorted hexagonal planar geometry to six C+3.75- atoms. There are a spread of La–C bond distances ranging from 2.67–2.99 Å. In the fourth La3+ site, La3+ is bonded in a 5-coordinate geometry to five C+3.75- atoms. There are a spread of La–C bond distances ranging from 2.67–2.98 Å. In the fifth La3+ site, La3+ is bonded in a 5-coordinate geometry to five C+3.75- atoms. There are a spread of La–C bond distances ranging from 2.76–2.98 Å. There are five inequivalent B+1.67+ sites. In the first B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one C+3.75- atom. The B–C bond length is 1.49 Å. In the second B+1.67+ site, B+1.67+ is bonded in a bent 150 degrees geometry to two equivalent C+3.75- atoms. Both B–C bond lengths are 1.48 Å. In the third B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one C+3.75- atom. The B–C bond length is 1.50 Å. In the fourth B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one C+3.75- atom. The B–C bond length is 1.46 Å. In the fifth B+1.67+ site, B+1.67+ is bonded in a linear geometry to two C+3.75- atoms. Both B–C bond lengths are 1.46 Å. There are six inequivalent C+3.75- sites. In the first C+3.75- site, C+3.75- is bonded in a 2-coordinate geometry to four La3+ and two C+3.75- atoms. There is one shorter (1.35 Å) and one longer (1.36 Å) C–C bond length. In the second C+3.75- site, C+3.75- is bonded in a 2-coordinate geometry to four La3+ and two B+1.67+ atoms. In the third C+3.75- site, C+3.75- is bonded to five La3+ and one B+1.67+ atom to form a mixture of distorted edge and corner-sharing CLa5B octahedra. The corner-sharing octahedra tilt angles range from 10–77°. In the fourth C+3.75- site, C+3.75- is bonded in a distorted bent 150 degrees geometry to five La3+ and two B+1.67+ atoms. In the fifth C+3.75- site, C+3.75- is bonded to five La3+ and one C+3.75- atom to form a mixture of edge and corner-sharing CLa5C octahedra. The corner-sharing octahedra tilt angles range from 10–77°. In the sixth C+3.75- site, C+3.75- is bonded in a distorted single-bond geometry to five La3+, one B+1.67+, and one C+3.75- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Materials Data on Ba3MoN4 by Materials Project

Ba3MoN4 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are eleven inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.72–3.15 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.76–3.33 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.63–3.19 Å. In the fourth Ba2+ site, Ba2+ is bonded in a distorted trigonal non-coplanar geometry to six N3- atoms. There are three shorter (2.74 Å) and three longer (3.35 Å) Ba–N bond lengths. In the fifth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ba–N bond distances ranging from 2.67–3.11 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.69–3.19 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.70–3.23 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.78–3.38 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are three shorter (2.76 Å) and three longer (3.33 Å) Ba–N bond lengths. In the tenth Ba2+ site, Ba2+ is bonded in a distorted hexagonal planar geometry to six N3- atoms. There are three shorter (2.80 Å) and three longer (3.08 Å) Ba–N bond lengths. In the eleventh Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Ba–N bond distances ranging from 2.74–3.20 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four N3- atoms. There is two shorter (1.88 Å) and two longer (1.89 Å) Mo–N bond length. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four N3- atoms. There are a spread of Mo–N bond distances ranging from 1.88–1.90 Å. In the third Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four N3- atoms. There is three shorter (1.88 Å) and one longer (1.90 Å) Mo–N bond length. There are twelve inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to four Ba2+ and one Mo6+ atom. In the second N3- site, N3- is bonded in a 5-coordinate geometry to four Ba2+ and one Mo6+ atom. In the third N3- site, N3- is bonded in a 6-coordinate geometry to five Ba2+ and one Mo6+ atom. In the fourth N3- site, N3- is bonded in a 6-coordinate geometry to five Ba2+ and one Mo6+ atom. In the fifth N3- site, N3- is bonded in a 5-coordinate geometry to four Ba2+ and one Mo6+ atom. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to five Ba2+ and one Mo6+ atom. In the seventh N3- site, N3- is bonded in a 5-coordinate geometry to four Ba2+ and one Mo6+ atom. In the eighth N3- site, N3- is bonded in a 6-coordinate geometry to five Ba2+ and one Mo6+ atom. In the ninth N3- site, N3- is bonded in a 5-coordinate geometry to four Ba2+ and one Mo6+ atom. In the tenth N3- site, N3- is bonded in a 6-coordinate geometry to five Ba2+ and one Mo6+ atom. In the eleventh N3- site, N3- is bonded in a 5-coordinate geometry to four Ba2+ and one Mo6+ atom. In the twelfth N3- site, N3- is bonded in a 1-coordinate geometry to five Ba2+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3HoUFeO9 by Materials Project

Ba3UHoFeO9 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are three shorter (2.73 Å) and six longer (3.01 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with three equivalent UO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.89–3.16 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.64 Å) and three longer (2.65 Å) Ba–O bond lengths. In the fourth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are three shorter (2.76 Å) and six longer (3.00 Å) Ba–O bond lengths. In the fifth Ba2+ site, Ba2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.65 Å) and three longer (2.68 Å) Ba–O bond lengths. In the sixth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are three shorter (2.76 Å) and six longer (3.01 Å) Ba–O bond lengths. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.08 Å) and three longer (2.09 Å) U–O bond lengths. In the second U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with three equivalent FeO6 octahedra and faces with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.04 Å) and three longer (2.15 Å) U–O bond lengths. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Ho–O bond lengths are 2.17 Å. In the second Ho3+ site, Ho3+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Ho–O bond lengths are 2.18 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO6 octahedra and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 6°. There are three shorter (1.97 Å) and three longer (2.24 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent UO6 octahedra, corners with three equivalent FeO6 octahedra, and faces with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are three shorter (2.03 Å) and three longer (2.07 Å) Fe–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one U6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one U6+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+, one Ho3+, and two Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one U6+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one U6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Ho3+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3DyUFeO9 by Materials Project

Ba3UDyFeO9 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are three shorter (2.73 Å) and six longer (3.01 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.63 Å) and three longer (2.65 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with three equivalent UO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.87–3.20 Å. In the fourth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are three shorter (2.76 Å) and six longer (3.00 Å) Ba–O bond lengths. In the fifth Ba2+ site, Ba2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.64 Å) and three longer (2.68 Å) Ba–O bond lengths. In the sixth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are three shorter (2.75 Å) and six longer (3.01 Å) Ba–O bond lengths. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.08 Å) and three longer (2.09 Å) U–O bond lengths. In the second U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with three equivalent FeO6 octahedra and faces with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.04 Å) and three longer (2.15 Å) U–O bond lengths. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Dy–O bond lengths are 2.19 Å. In the second Dy3+ site, Dy3+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Dy–O bond lengths are 2.19 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO6 octahedra and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. There are three shorter (1.97 Å) and three longer (2.25 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent UO6 octahedra, corners with three equivalent FeO6 octahedra, and faces with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are three shorter (2.04 Å) and three longer (2.08 Å) Fe–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one U6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one U6+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+, one Dy3+, and two Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one U6+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Dy3+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one U6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Ti3Sn(PO4)6 by Materials Project

Li2Ti3Sn(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.25 Å) and three longer (2.33 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.32 Å) and three longer (2.35 Å) Li–O bond lengths. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.93 Å) and three longer (2.01 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.92 Å) and three longer (1.97 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.92 Å) and three longer (2.00 Å) Ti–O bond length. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.07 Å) Sn–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–42°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–45°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V3Bi2(PO4)6 by Materials Project

V3Bi2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.87 Å) and three longer (1.97 Å) V–O bond length. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.94 Å) and three longer (1.98 Å) V–O bond length. In the third V4+ site, V4+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.86 Å) and three longer (2.16 Å) V–O bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.17 Å) and three longer (2.77 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.36 Å) and three longer (2.51 Å) Bi–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 27–43°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 25–44°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one V4+, one Bi3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+, one Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one V4+, one Bi3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom.

36 MATERIALS SCIENCE↗